=== 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: 9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/01 job id: 44671530 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/02 job id: 44671531 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/03 job id: 44671532 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/04 job id: 44671533 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/05 job id: 44671534 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/06 job id: 44671535 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/07 job id: 44671536 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/08 job id: 44671537 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/09 job id: 44671538 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/10 job id: 44671539 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/11 job id: 44671540 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/12 job id: 44671541 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/13 job id: 44671542 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/14 job id: 44671543 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/15 job id: 44671544 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/16 job id: 44671545 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/17 job id: 44671546 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/18 job id: 44671547 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/19 job id: 44671548 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/20 job id: 44671549 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/21 job id: 44671550 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/22 job id: 44671551 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/23 job id: 44671552 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/24 job id: 44671553 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/25 job id: 44671555 --- 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/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/26 job id: 44671559 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.034 133.939 133.939 farming_run 1 2.0 133.269 133.271 133.910 133.913 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.458864E+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 229 1108280. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.025 115.866 115.866 qs_energies 1 2.0 0.000 0.000 115.652 115.655 mp2_main 1 3.0 0.000 0.000 113.790 113.793 mp2_gpw_main 1 4.0 0.020 0.026 112.993 112.996 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 94.299 94.615 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.636 55.961 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.168 41.962 47.260 get_2c_integrals 1 6.0 0.000 0.000 37.479 38.481 integrate_v_rspace 273 8.0 0.437 0.450 25.255 30.383 pw_transfer 6555 10.6 0.375 0.385 27.517 28.347 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.191 26.879 grid_integrate_task_list 273 9.0 21.038 26.676 21.038 26.676 fft_wrap_pw1pw2_100 2178 12.4 1.178 1.393 23.711 24.396 compute_2c_integrals 1 7.0 0.002 0.003 19.739 19.740 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.904 19.475 mp2_eri_2c_integrate_gpw 1 9.0 2.389 2.447 18.901 19.473 rpa_ri_compute_en 1 5.0 0.004 0.006 18.588 18.821 cp_fm_cholesky_decompose 12 8.2 17.682 18.694 17.682 18.694 cholesky_decomp 1 7.0 0.000 0.000 16.584 17.589 fft3d_s 5443 13.4 16.236 16.694 16.259 16.717 ao_to_mo_and_store_B_mult_1 272 7.0 10.849 15.596 10.849 15.596 calculate_wavefunction 272 8.0 5.443 5.602 12.618 13.205 rpa_num_int 1 6.0 0.000 0.000 10.512 10.522 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.480 10.485 calc_mat_Q 8 8.0 0.000 0.000 9.329 9.419 contract_S_to_Q 8 9.0 0.000 0.000 8.749 8.838 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.227 8.612 calc_potential_gpw 544 9.5 0.005 0.005 8.267 8.608 potential_pw2rs 545 10.0 0.107 0.109 7.726 8.520 parallel_gemm_fm 14 9.1 0.000 0.000 8.325 8.430 parallel_gemm_fm_cosma 14 10.1 8.325 8.430 8.325 8.430 collocate_single_gaussian 272 10.0 0.039 0.042 7.468 7.778 create_integ_mat 1 6.0 0.014 0.028 7.660 7.670 array2fm 1 7.0 0.000 0.000 6.675 7.147 pw_scatter_s 2720 13.7 4.442 4.638 4.442 4.638 pw_gather_s 2722 13.2 3.923 4.401 3.923 4.401 array2fm_buffer_send 1 8.0 3.015 3.142 3.015 3.142 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.996497, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2731.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.050 396.741 396.749 farming_run 1 2.0 395.667 395.695 396.680 396.684 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223094E+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 704 407793. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 2368424. 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 0.013 0.044 210.007 210.007 qs_energies 1 2.0 0.000 0.000 209.696 209.707 scf_env_do_scf 1 3.0 0.000 0.000 106.482 106.483 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.602 105.610 rebuild_ks_matrix 4 6.0 0.000 0.000 105.600 105.608 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.063 105.600 105.608 hfx_ks_matrix 4 8.0 0.001 0.001 105.219 105.222 integrate_four_center 4 9.0 0.144 0.453 105.218 105.221 mp2_main 1 3.0 0.000 0.000 102.925 102.936 mp2_gpw_main 1 4.0 0.055 0.096 102.042 102.056 integrate_four_center_main 4 10.0 0.093 0.686 96.853 99.792 integrate_four_center_bin 266 11.0 96.760 99.458 96.760 99.458 init_scf_loop 1 4.0 0.000 0.000 92.446 92.446 mp2_ri_gpw_compute_in 1 5.0 0.073 0.090 75.159 76.225 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.535 55.595 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.161 42.224 47.399 integrate_v_rspace 95 8.0 0.398 0.577 28.572 33.510 pw_transfer 2240 10.6 0.146 0.198 29.912 30.320 ao_to_mo_and_store_B_mult_1 91 7.0 10.625 29.567 10.625 29.567 fft_wrap_pw1pw2 1868 11.4 0.018 0.024 28.930 29.388 grid_integrate_task_list 95 9.0 23.865 29.004 23.865 29.004 mp2_ri_gpw_compute_en 1 5.0 0.085 0.138 26.679 28.385 fft_wrap_pw1pw2_100 730 12.4 1.263 1.525 26.655 27.189 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.833 1.892 24.842 24.856 get_2c_integrals 1 6.0 0.015 0.054 20.498 20.544 compute_2c_integrals 1 7.0 0.010 0.017 19.463 19.493 compute_2c_integrals_loop_lm 1 8.0 0.007 0.011 18.834 19.351 mp2_eri_2c_integrate_gpw 1 9.0 1.745 1.907 18.828 19.350 fft3d_s 1823 13.4 18.405 18.937 18.418 18.950 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.035 14.035 calculate_wavefunction 91 8.0 2.045 2.091 9.768 9.999 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.581 8.748 9.287 potential_pw2rs 186 10.0 0.033 0.036 8.602 9.135 local_gemm 172 8.0 8.190 8.716 8.190 8.716 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.204 8.597 mp2_ri_gpw_compute_en_comm 22 7.0 0.512 0.531 7.874 8.344 calc_potential_gpw 182 9.5 0.002 0.003 7.905 8.192 collocate_single_gaussian 91 10.0 0.018 0.038 7.879 8.160 mp_sync 38 10.4 3.039 6.549 3.039 6.549 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.433 6.342 6.433 mp_sendrecv_dm3 2068 8.0 5.878 6.313 5.878 6.313 pw_gather_s 912 13.2 4.933 5.424 4.933 5.424 pw_scatter_s 910 13.7 3.936 4.336 3.936 4.336 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.040625, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 451.907584E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 578642. 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 0.028 0.061 51.877 51.877 qs_mol_dyn_low 1 2.0 0.003 0.005 51.336 51.356 qs_forces 11 3.9 0.021 0.038 51.277 51.279 qs_energies 11 4.9 0.004 0.018 49.791 49.821 scf_env_do_scf 11 5.9 0.001 0.001 43.583 43.583 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 41.555 41.556 dbcsr_multiply_generic 2286 12.5 0.095 0.100 32.915 33.364 qs_scf_new_mos 108 7.5 0.000 0.001 31.403 31.727 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.403 31.726 ot_scf_mini 108 9.5 0.002 0.002 29.779 29.980 multiply_cannon 2286 13.5 0.178 0.185 25.739 27.190 multiply_cannon_loop 2286 14.5 1.489 1.561 25.074 26.472 velocity_verlet 10 3.0 0.001 0.001 25.584 25.585 ot_mini 108 10.5 0.001 0.001 18.752 19.022 qs_ot_get_derivative 108 11.5 0.001 0.001 15.885 16.083 mp_waitall_1 245248 16.5 8.150 14.319 8.150 14.319 multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 5.846 13.098 multiply_cannon_multrec 54864 15.5 4.218 6.543 7.717 11.189 rebuild_ks_matrix 119 8.3 0.000 0.000 7.924 8.062 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.012 7.923 8.061 multiply_cannon_sync_h2d 54864 15.5 5.887 7.730 5.887 7.730 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.993 7.120 mp_sum_l 7207 12.9 5.249 6.905 5.249 6.905 qs_ot_get_p 119 10.4 0.001 0.001 6.434 6.728 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.525 5.988 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.156 5.265 init_scf_run 11 5.9 0.000 0.001 4.930 4.930 scf_env_initial_rho_setup 11 6.9 0.012 0.018 4.930 4.930 dbcsr_mm_accdrv_process 76910 16.1 1.186 1.848 3.423 4.747 sum_up_and_integrate 119 10.3 0.012 0.015 4.517 4.523 integrate_v_rspace 119 11.3 0.002 0.003 4.504 4.512 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.174 4.275 calculate_rho_elec 119 8.7 0.011 0.017 4.174 4.274 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.670 3.709 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.882 3.079 apply_single 119 13.6 0.000 0.000 2.882 3.079 calculate_dm_sparse 119 9.5 0.000 0.000 2.946 3.069 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.853 2.854 multiply_cannon_metrocomm1 54864 15.5 0.052 0.056 1.653 2.850 jit_kernel_multiply 13 15.8 2.174 2.833 2.174 2.833 rs_pw_transfer 974 11.9 0.011 0.013 2.716 2.814 calculate_first_density_matrix 1 7.0 0.001 0.009 2.778 2.793 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.649 2.650 cp_fm_redistribute_end 50 14.0 2.411 2.627 2.416 2.629 ot_diis_step 108 11.5 0.006 0.006 2.617 2.617 cp_fm_diag_elpa_base 50 14.0 0.211 2.542 0.212 2.554 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.398 2.471 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.368 2.371 density_rs2pw 119 9.7 0.004 0.004 2.227 2.326 acc_transpose_blocks 54864 15.5 0.230 0.249 1.780 2.202 grid_integrate_task_list 119 12.3 2.040 2.133 2.040 2.133 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.071 2.119 wfi_extrapolate 11 7.9 0.001 0.001 2.078 2.078 init_scf_loop 11 6.9 0.000 0.003 2.010 2.012 mp_sum_d 4127 12.0 1.295 1.902 1.295 1.902 pw_transfer 1439 11.6 0.053 0.059 1.800 1.879 potential_pw2rs 119 12.3 0.004 0.004 1.851 1.865 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.723 1.806 make_m2s 4572 13.5 0.053 0.056 1.617 1.672 make_images 4572 14.5 0.132 0.137 1.535 1.589 fft3d_ps 1201 14.6 0.369 0.474 1.494 1.575 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.481 1.511 mp_alltoall_d11v 2130 13.8 1.221 1.438 1.221 1.438 fft_wrap_pw1pw2_140 487 13.2 0.083 0.096 1.330 1.413 mp_waitany 12084 13.8 1.257 1.399 1.257 1.399 grid_collocate_task_list 119 9.7 1.294 1.361 1.294 1.361 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.699 1.097 acc_transpose_blocks_kernels 54864 16.5 0.257 0.388 0.781 1.056 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.877000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.727273, yerr=0.616575 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 487.174144E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1030400. 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 0.013 0.028 38.619 38.622 qs_mol_dyn_low 1 2.0 0.003 0.003 38.323 38.331 qs_forces 11 3.9 0.002 0.006 38.244 38.245 qs_energies 11 4.9 0.002 0.009 36.555 36.559 scf_env_do_scf 11 5.9 0.001 0.001 31.400 31.400 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.940 28.941 dbcsr_multiply_generic 2286 12.5 0.099 0.102 21.117 21.452 qs_scf_new_mos 108 7.5 0.001 0.001 19.727 19.973 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.727 19.973 ot_scf_mini 108 9.5 0.002 0.003 18.848 19.020 velocity_verlet 10 3.0 0.001 0.001 18.217 18.218 multiply_cannon 2286 13.5 0.207 0.217 16.212 17.805 multiply_cannon_loop 2286 14.5 0.895 0.962 15.125 16.484 ot_mini 108 10.5 0.001 0.001 11.645 11.882 mp_waitall_1 200699 16.5 5.572 10.790 5.572 10.790 qs_ot_get_derivative 108 11.5 0.001 0.001 9.201 9.378 multiply_cannon_metrocomm3 27432 15.5 0.067 0.071 4.112 9.326 multiply_cannon_multrec 27432 15.5 1.972 4.516 5.849 8.627 rebuild_ks_matrix 119 8.3 0.000 0.000 7.213 7.349 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.213 7.349 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.375 6.498 dbcsr_mm_accdrv_process 47894 16.0 3.118 5.186 3.809 5.631 qs_ot_get_p 119 10.4 0.001 0.001 4.334 4.566 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.558 4.396 sum_up_and_integrate 119 10.3 0.024 0.026 4.188 4.198 integrate_v_rspace 119 11.3 0.002 0.003 4.164 4.173 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.030 4.080 apply_single 119 13.6 0.000 0.000 3.030 4.080 mp_sum_l 7207 12.9 2.030 3.966 2.030 3.966 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.825 3.858 calculate_rho_elec 119 8.7 0.021 0.024 3.824 3.857 init_scf_run 11 5.9 0.000 0.001 3.851 3.851 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.851 3.851 rs_pw_transfer 974 11.9 0.010 0.011 2.626 3.065 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.906 2.923 multiply_cannon_sync_h2d 27432 15.5 2.211 2.804 2.211 2.804 make_m2s 4572 13.5 0.051 0.054 2.437 2.657 density_rs2pw 119 9.7 0.004 0.004 2.148 2.596 make_images 4572 14.5 0.199 0.235 2.349 2.566 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.474 2.474 init_scf_loop 11 6.9 0.001 0.003 2.437 2.438 ot_diis_step 108 11.5 0.011 0.011 2.395 2.396 calculate_first_density_matrix 1 7.0 0.000 0.003 2.313 2.316 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.114 2.204 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.148 2.148 cp_fm_redistribute_end 50 14.0 1.778 2.124 1.781 2.125 calculate_dm_sparse 119 9.5 0.000 0.001 2.016 2.092 cp_fm_diag_elpa_base 50 14.0 0.329 2.012 0.342 2.066 pw_transfer 1439 11.6 0.065 0.072 2.000 2.030 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.909 1.942 potential_pw2rs 119 12.3 0.006 0.006 1.920 1.928 grid_integrate_task_list 119 12.3 1.836 1.917 1.836 1.917 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.910 1.916 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.672 1.711 fft3d_ps 1201 14.6 0.510 0.562 1.611 1.639 jit_kernel_multiply 8 16.1 0.639 1.549 0.639 1.549 prepare_preconditioner 11 7.9 0.000 0.000 1.519 1.545 make_preconditioner 11 8.9 0.000 0.001 1.519 1.545 fft_wrap_pw1pw2_140 487 13.2 0.079 0.086 1.499 1.532 make_images_data 4572 15.5 0.044 0.050 1.121 1.523 wfi_extrapolate 11 7.9 0.001 0.001 1.485 1.485 acc_transpose_blocks 27432 15.5 0.109 0.114 1.187 1.480 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.419 1.477 hybrid_alltoall_any 4725 16.4 0.050 0.110 0.977 1.448 grid_collocate_task_list 119 9.7 1.230 1.365 1.230 1.365 mp_allgather_i34 2286 14.5 0.533 1.286 0.533 1.286 mp_alltoall_d11v 2130 13.8 1.163 1.254 1.163 1.254 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.245 1.252 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.156 1.204 mp_sum_d 4127 12.0 0.586 1.040 0.586 1.040 rs_pw_transfer_RS2PW_140 130 11.5 0.137 0.145 0.590 1.031 qs_energies_init_hamiltonians 11 5.9 0.002 0.019 1.017 1.018 mp_waitany 5720 13.7 0.571 1.009 0.571 1.009 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.897 0.910 acc_transpose_blocks_kernels 27432 16.5 0.181 0.268 0.656 0.867 mp_alltoall_z22v 1201 16.6 0.706 0.808 0.706 0.808 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.622000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.454545, yerr=1.304791 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 520.437760E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1212719. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 32.319 32.320 qs_mol_dyn_low 1 2.0 0.003 0.004 31.982 31.990 qs_forces 11 3.9 0.021 0.041 31.924 31.926 qs_energies 11 4.9 0.002 0.007 30.339 30.353 scf_env_do_scf 11 5.9 0.001 0.003 25.480 25.480 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.918 22.918 dbcsr_multiply_generic 2286 12.5 0.094 0.098 16.196 16.266 velocity_verlet 10 3.0 0.001 0.001 15.259 15.260 qs_scf_new_mos 108 7.5 0.001 0.001 14.617 14.640 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.617 14.640 ot_scf_mini 108 9.5 0.002 0.003 13.904 13.921 multiply_cannon 2286 13.5 0.194 0.203 12.968 13.741 multiply_cannon_loop 2286 14.5 0.633 0.666 12.188 12.955 ot_mini 108 10.5 0.001 0.001 8.589 8.602 qs_ot_get_derivative 108 11.5 0.001 0.001 7.102 7.119 multiply_cannon_multrec 18288 15.5 1.952 2.823 6.724 6.951 rebuild_ks_matrix 119 8.3 0.000 0.001 6.444 6.459 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.444 6.459 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.701 5.715 dbcsr_mm_accdrv_process 38222 16.0 4.017 5.364 4.688 5.422 sum_up_and_integrate 119 10.3 0.031 0.032 3.999 4.004 integrate_v_rspace 119 11.3 0.002 0.003 3.968 3.977 mp_waitall_1 158411 16.6 2.540 3.714 2.540 3.714 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.528 3.535 calculate_rho_elec 119 8.7 0.030 0.031 3.527 3.535 init_scf_run 11 5.9 0.000 0.001 3.530 3.530 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.530 3.530 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.657 3.278 qs_ot_get_p 119 10.4 0.001 0.001 3.156 3.175 rs_pw_transfer 974 11.9 0.009 0.010 2.417 2.642 init_scf_loop 11 6.9 0.001 0.003 2.544 2.545 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.345 2.394 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.027 2.340 apply_single 119 13.6 0.000 0.000 2.027 2.340 density_rs2pw 119 9.7 0.004 0.004 2.039 2.303 calculate_first_density_matrix 1 7.0 0.000 0.002 2.291 2.293 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.115 2.120 pw_transfer 1439 11.6 0.066 0.072 1.991 2.001 grid_integrate_task_list 119 12.3 1.803 1.931 1.803 1.931 make_m2s 4572 13.5 0.044 0.045 1.789 1.929 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.897 1.908 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.854 1.854 calculate_dm_sparse 119 9.5 0.000 0.000 1.834 1.844 make_images 4572 14.5 0.188 0.199 1.705 1.844 potential_pw2rs 119 12.3 0.007 0.008 1.759 1.768 prepare_preconditioner 11 7.9 0.000 0.000 1.737 1.740 make_preconditioner 11 8.9 0.000 0.000 1.737 1.740 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.686 1.688 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.591 1.674 multiply_cannon_sync_h2d 18288 15.5 1.421 1.632 1.421 1.632 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.628 1.629 cp_fm_redistribute_end 50 14.0 1.213 1.607 1.214 1.607 fft3d_ps 1201 14.6 0.522 0.537 1.577 1.588 cp_fm_diag_elpa_base 50 14.0 0.377 1.532 0.391 1.574 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.542 1.551 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.538 1.545 fft_wrap_pw1pw2_140 487 13.2 0.090 0.093 1.522 1.533 jit_kernel_multiply 8 16.2 0.619 1.517 0.619 1.517 ot_diis_step 108 11.5 0.011 0.011 1.469 1.469 grid_collocate_task_list 119 9.7 1.214 1.366 1.214 1.366 mp_sum_l 7207 12.9 1.054 1.349 1.054 1.349 acc_transpose_blocks 18288 15.5 0.075 0.077 1.272 1.293 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.214 1.220 wfi_extrapolate 11 7.9 0.001 0.001 1.176 1.176 qs_energies_init_hamiltonians 11 5.9 0.006 0.012 1.097 1.110 make_images_data 4572 15.5 0.044 0.048 0.791 0.952 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.862 0.882 hybrid_alltoall_any 4725 16.4 0.055 0.115 0.667 0.873 mp_waitany 9880 13.7 0.630 0.870 0.630 0.870 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.121 0.625 0.859 acc_transpose_blocks_kernels 18288 16.5 0.210 0.220 0.834 0.846 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.815 0.817 mp_alltoall_z22v 1201 16.6 0.659 0.769 0.659 0.769 mp_alltoall_d11v 2130 13.8 0.670 0.767 0.670 0.767 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.647 0.728 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.661 0.728 cp_fm_cholesky_invert 11 10.9 0.723 0.727 0.723 0.727 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.320000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.272727, yerr=1.482682 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 558.104576E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 35.622 35.624 qs_mol_dyn_low 1 2.0 0.003 0.005 35.366 35.402 qs_forces 11 3.9 0.002 0.006 35.308 35.309 qs_energies 11 4.9 0.002 0.005 33.561 33.567 scf_env_do_scf 11 5.9 0.001 0.003 28.462 28.464 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.994 24.994 dbcsr_multiply_generic 2286 12.5 0.100 0.101 18.099 18.205 velocity_verlet 10 3.0 0.001 0.001 18.093 18.094 qs_scf_new_mos 108 7.5 0.001 0.001 16.239 16.293 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.239 16.292 ot_scf_mini 108 9.5 0.003 0.004 15.304 15.352 multiply_cannon 2286 13.5 0.235 0.273 14.423 14.707 multiply_cannon_loop 2286 14.5 0.934 0.964 13.447 13.805 ot_mini 108 10.5 0.001 0.001 9.354 9.413 multiply_cannon_multrec 27432 15.5 2.332 3.040 8.559 8.895 qs_ot_get_derivative 108 11.5 0.001 0.002 7.535 7.582 dbcsr_mm_accdrv_process 47916 15.9 5.320 6.916 6.133 7.337 rebuild_ks_matrix 119 8.3 0.000 0.000 6.761 6.808 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.761 6.808 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.003 6.045 sum_up_and_integrate 119 10.3 0.036 0.040 3.954 3.961 integrate_v_rspace 119 11.3 0.003 0.003 3.918 3.926 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.712 3.743 calculate_rho_elec 119 8.7 0.040 0.046 3.711 3.742 init_scf_run 11 5.9 0.000 0.001 3.722 3.722 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.721 3.722 init_scf_loop 11 6.9 0.001 0.003 3.445 3.446 qs_ot_get_p 119 10.4 0.001 0.001 3.334 3.403 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.771 3.163 prepare_preconditioner 11 7.9 0.000 0.000 2.580 2.587 make_preconditioner 11 8.9 0.000 0.001 2.580 2.587 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.183 2.513 mp_waitall_1 137007 16.6 1.904 2.504 1.904 2.504 rs_pw_transfer 974 11.9 0.009 0.009 2.174 2.371 make_m2s 4572 13.5 0.054 0.056 2.239 2.361 density_rs2pw 119 9.7 0.004 0.005 2.122 2.317 calculate_first_density_matrix 1 7.0 0.001 0.002 2.303 2.305 make_images 4572 14.5 0.268 0.330 2.133 2.255 pw_transfer 1439 11.6 0.066 0.072 2.191 2.228 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.049 2.171 apply_single 119 13.6 0.000 0.000 2.049 2.171 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.097 2.140 calculate_dm_sparse 119 9.5 0.000 0.000 2.022 2.071 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.025 2.034 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.949 1.973 grid_integrate_task_list 119 12.3 1.834 1.905 1.834 1.905 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.814 1.816 fft3d_ps 1201 14.6 0.558 0.613 1.772 1.812 ot_diis_step 108 11.5 0.012 0.014 1.777 1.778 fft_wrap_pw1pw2_140 487 13.2 0.088 0.096 1.712 1.758 cp_dbcsr_syevd 50 12.0 0.004 0.005 1.707 1.707 potential_pw2rs 119 12.3 0.008 0.010 1.696 1.702 jit_kernel_multiply 9 15.9 0.753 1.671 0.753 1.671 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.621 1.633 acc_transpose_blocks 27432 15.5 0.111 0.113 1.445 1.462 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.438 1.440 multiply_cannon_metrocomm3 27432 15.5 0.037 0.038 0.780 1.435 cp_fm_redistribute_end 50 14.0 0.950 1.410 0.951 1.411 cp_fm_diag_elpa_base 50 14.0 0.437 1.345 0.457 1.383 wfi_extrapolate 11 7.9 0.001 0.004 1.362 1.362 grid_collocate_task_list 119 9.7 1.222 1.362 1.222 1.362 mp_sum_l 7207 12.9 1.022 1.301 1.022 1.301 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.208 1.217 cp_fm_upper_to_full 72 13.5 0.813 1.128 0.813 1.128 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.109 1.128 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.112 1.113 dbcsr_complete_redistribute 329 12.2 0.122 0.145 0.818 1.092 multiply_cannon_sync_h2d 27432 15.5 0.997 1.056 0.997 1.056 make_images_data 4572 15.5 0.045 0.049 0.849 0.974 mp_alltoall_d11v 2130 13.8 0.751 0.903 0.751 0.903 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.727 0.891 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.870 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.587 0.857 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.849 0.853 mp_alltoall_z22v 1201 16.6 0.798 0.836 0.798 0.836 acc_transpose_blocks_kernels 27432 16.5 0.268 0.275 0.825 0.832 cp_fm_cholesky_invert 11 10.9 0.768 0.771 0.768 0.771 mp_alltoall_i22 627 13.8 0.442 0.736 0.442 0.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.624000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.272727, yerr=3.839766 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 602.099712E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.038 28.666 28.667 qs_mol_dyn_low 1 2.0 0.003 0.003 28.314 28.321 qs_forces 11 3.9 0.001 0.002 28.216 28.216 qs_energies 11 4.9 0.001 0.002 26.478 26.480 scf_env_do_scf 11 5.9 0.000 0.001 21.834 21.834 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.259 19.260 velocity_verlet 10 3.0 0.001 0.001 14.702 14.707 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.048 12.122 qs_scf_new_mos 108 7.5 0.001 0.001 11.097 11.114 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.096 11.113 ot_scf_mini 108 9.5 0.002 0.002 10.423 10.444 multiply_cannon 2286 13.5 0.232 0.240 9.466 9.914 multiply_cannon_loop 2286 14.5 0.329 0.341 8.542 8.740 rebuild_ks_matrix 119 8.3 0.000 0.000 6.082 6.103 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.081 6.102 multiply_cannon_multrec 9144 15.5 1.597 1.865 5.759 6.029 ot_mini 108 10.5 0.001 0.001 5.707 5.733 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.419 5.438 qs_ot_get_derivative 108 11.5 0.001 0.001 4.384 4.406 dbcsr_mm_accdrv_process 12550 15.8 3.173 3.883 4.060 4.125 sum_up_and_integrate 119 10.3 0.038 0.042 3.733 3.738 integrate_v_rspace 119 11.3 0.003 0.003 3.695 3.700 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.623 3.632 calculate_rho_elec 119 8.7 0.060 0.061 3.622 3.631 init_scf_run 11 5.9 0.000 0.001 3.205 3.205 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.205 3.205 qs_ot_get_p 119 10.4 0.001 0.001 2.935 2.965 init_scf_loop 11 6.9 0.000 0.000 2.554 2.555 pw_transfer 1439 11.6 0.066 0.070 2.211 2.223 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.116 2.131 density_rs2pw 119 9.7 0.004 0.004 1.943 2.080 calculate_first_density_matrix 1 7.0 0.000 0.000 2.064 2.065 make_m2s 4572 13.5 0.034 0.036 1.779 1.958 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.955 1.958 grid_integrate_task_list 119 12.3 1.849 1.931 1.849 1.931 mp_waitall_1 115863 16.7 1.440 1.919 1.440 1.919 make_images 4572 14.5 0.267 0.302 1.690 1.869 rs_pw_transfer 974 11.9 0.008 0.008 1.710 1.838 prepare_preconditioner 11 7.9 0.000 0.000 1.803 1.806 make_preconditioner 11 8.9 0.000 0.000 1.803 1.806 fft3d_ps 1201 14.6 0.562 0.573 1.774 1.783 jit_kernel_multiply 10 15.8 0.849 1.759 0.849 1.759 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.758 1.758 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.743 1.757 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.692 1.718 calculate_dm_sparse 119 9.5 0.000 0.000 1.698 1.715 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.548 1.563 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.509 1.510 potential_pw2rs 119 12.3 0.010 0.010 1.459 1.464 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.456 1.457 cp_fm_redistribute_end 50 14.0 0.726 1.431 0.727 1.432 cp_fm_diag_elpa_base 50 14.0 0.659 1.355 0.703 1.413 grid_collocate_task_list 119 9.7 1.271 1.392 1.271 1.392 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.344 1.352 ot_diis_step 108 11.5 0.012 0.013 1.310 1.310 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.221 1.221 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.180 1.203 apply_single 119 13.6 0.000 0.000 1.179 1.203 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.148 1.161 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.119 1.124 wfi_extrapolate 11 7.9 0.001 0.001 1.092 1.092 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.813 1.069 make_images_data 4572 15.5 0.038 0.042 0.833 1.057 cp_fm_cholesky_invert 11 10.9 0.932 0.935 0.932 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.923 mp_alltoall_d11v 2130 13.8 0.796 0.921 0.796 0.921 acc_transpose_blocks 9144 15.5 0.038 0.038 0.877 0.887 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.786 0.788 multiply_cannon_sync_h2d 9144 15.5 0.714 0.777 0.714 0.777 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.730 0.737 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.676 0.728 mp_alltoall_z22v 1201 16.6 0.660 0.717 0.660 0.717 mp_allgather_i34 2286 14.5 0.258 0.695 0.258 0.695 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.322 0.674 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.638 0.646 yz_to_x 606 15.1 0.265 0.276 0.608 0.624 x_to_yz 595 16.2 0.276 0.289 0.593 0.600 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.667000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=567.545455, yerr=5.614326 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 736.718848E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.051 42.205 42.214 qs_mol_dyn_low 1 2.0 0.003 0.004 42.002 42.008 qs_forces 11 3.9 0.001 0.002 41.944 41.945 qs_energies 11 4.9 0.001 0.001 39.957 39.960 scf_env_do_scf 11 5.9 0.001 0.001 34.277 34.277 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.255 26.257 velocity_verlet 10 3.0 0.001 0.001 23.667 23.672 dbcsr_multiply_generic 2286 12.5 0.100 0.102 17.537 17.603 qs_scf_new_mos 108 7.5 0.001 0.001 16.326 16.431 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.325 16.430 ot_scf_mini 108 9.5 0.002 0.002 15.251 15.355 multiply_cannon 2286 13.5 0.303 0.315 13.564 14.397 multiply_cannon_loop 2286 14.5 0.342 0.348 12.307 13.124 ot_mini 108 10.5 0.001 0.001 9.101 9.220 multiply_cannon_multrec 9144 15.5 3.417 4.917 8.547 8.640 init_scf_loop 11 6.9 0.000 0.000 7.993 7.995 rebuild_ks_matrix 119 8.3 0.000 0.000 7.414 7.558 qs_ks_build_kohn_sham_matrix 119 9.3 0.024 0.024 7.414 7.557 qs_ot_get_derivative 108 11.5 0.001 0.001 7.056 7.159 prepare_preconditioner 11 7.9 0.000 0.000 6.999 7.011 make_preconditioner 11 8.9 0.000 0.000 6.999 7.011 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.532 6.889 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.710 6.839 dbcsr_mm_accdrv_process 12550 15.8 4.064 5.614 5.006 6.360 cp_fm_upper_to_full 72 14.2 3.218 4.627 3.218 4.627 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.317 4.322 calculate_rho_elec 119 8.7 0.118 0.121 4.317 4.322 sum_up_and_integrate 119 10.3 0.065 0.066 4.079 4.084 integrate_v_rspace 119 11.3 0.003 0.003 4.013 4.020 init_scf_run 11 5.9 0.000 0.001 3.649 3.649 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.649 3.649 qs_ot_get_p 119 10.4 0.001 0.001 3.419 3.557 mp_waitall_1 94719 16.7 2.429 3.228 2.429 3.228 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.424 2.878 dbcsr_complete_redistribute 329 12.2 0.287 0.293 2.032 2.872 pw_transfer 1439 11.6 0.068 0.069 2.863 2.868 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.765 2.770 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.702 2.539 make_m2s 4572 13.5 0.038 0.038 2.307 2.476 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.230 2.457 apply_single 119 13.6 0.000 0.000 2.230 2.457 fft3d_ps 1201 14.6 0.595 0.606 2.389 2.395 make_images 4572 14.5 0.349 0.381 2.186 2.354 mp_alltoall_i22 627 13.8 1.496 2.340 1.496 2.340 fft_wrap_pw1pw2_140 487 13.2 0.094 0.097 2.326 2.335 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.462 2.291 density_rs2pw 119 9.7 0.004 0.004 2.239 2.260 calculate_first_density_matrix 1 7.0 0.000 0.000 2.164 2.166 calculate_dm_sparse 119 9.5 0.000 0.000 2.135 2.150 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.103 2.104 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.337 2.099 grid_integrate_task_list 119 12.3 2.058 2.071 2.058 2.071 ot_diis_step 108 11.5 0.014 0.014 2.019 2.020 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.908 1.909 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.827 1.827 mp_sum_l 7207 12.9 1.132 1.778 1.132 1.778 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.764 1.765 jit_kernel_multiply 10 15.5 0.915 1.745 0.915 1.745 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.688 1.739 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.594 1.608 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.515 1.515 cp_fm_cholesky_invert 11 10.9 1.511 1.514 1.511 1.514 cp_fm_diag_elpa_base 50 14.0 1.368 1.421 1.512 1.512 grid_collocate_task_list 119 9.7 1.490 1.510 1.490 1.510 rs_pw_transfer 974 11.9 0.009 0.009 1.470 1.498 potential_pw2rs 119 12.3 0.014 0.014 1.475 1.478 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.168 1.418 wfi_extrapolate 11 7.9 0.001 0.001 1.415 1.415 make_images_data 4572 15.5 0.042 0.046 1.110 1.327 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.208 1.215 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.137 1.155 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.100 1.120 mp_alltoall_d11v 2130 13.8 1.099 1.114 1.099 1.114 multiply_cannon_sync_h2d 9144 15.5 1.044 1.051 1.044 1.051 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.980 1.020 yz_to_x 606 15.1 0.459 0.475 0.961 0.969 qs_create_task_list 11 7.9 0.000 0.001 0.938 0.950 generate_qs_task_list 11 8.9 0.370 0.389 0.937 0.949 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.917 0.931 mp_alltoall_z22v 1201 16.6 0.847 0.890 0.847 0.890 acc_transpose_blocks 9144 15.5 0.038 0.038 0.882 0.887 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.214000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=695.090909, yerr=11.397404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 502.087680E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.031 82.919 82.920 qs_mol_dyn_low 1 2.0 0.003 0.003 82.680 82.689 qs_forces 11 3.9 0.002 0.002 82.615 82.616 qs_energies 11 4.9 0.001 0.002 79.783 79.797 scf_env_do_scf 11 5.9 0.000 0.001 70.940 70.942 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.460 65.460 dbcsr_multiply_generic 2055 12.4 0.108 0.110 52.064 52.355 qs_scf_new_mos 99 7.5 0.000 0.001 48.262 48.387 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.261 48.386 ot_scf_mini 99 9.5 0.002 0.002 45.855 45.955 multiply_cannon 2055 13.4 0.174 0.181 42.605 43.485 multiply_cannon_loop 2055 14.4 1.537 1.580 41.710 42.603 velocity_verlet 10 3.0 0.001 0.001 42.395 42.395 ot_mini 99 10.5 0.001 0.001 27.757 27.863 qs_ot_get_derivative 99 11.5 0.001 0.001 20.908 20.991 multiply_cannon_multrec 49320 15.4 12.128 12.930 17.168 18.036 rebuild_ks_matrix 110 8.3 0.000 0.000 14.456 14.593 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.455 14.593 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.689 12.828 mp_waitall_1 220248 16.4 11.574 12.672 11.574 12.672 multiply_cannon_sync_h2d 49320 15.4 9.919 10.763 9.919 10.763 qs_ot_get_p 110 10.4 0.001 0.001 9.560 9.695 multiply_cannon_metrocomm3 49320 15.4 0.077 0.084 7.088 8.565 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.150 7.680 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.152 7.611 apply_single 110 13.6 0.000 0.000 7.152 7.611 sum_up_and_integrate 110 10.3 0.036 0.042 7.025 7.039 integrate_v_rspace 110 11.3 0.003 0.003 6.988 7.011 init_scf_run 11 5.9 0.000 0.001 6.824 6.824 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.824 6.824 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.516 6.661 calculate_rho_elec 110 8.6 0.021 0.025 6.515 6.660 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.596 6.648 ot_diis_step 99 11.5 0.006 0.006 6.507 6.507 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.276 6.321 mp_sum_l 6514 12.8 5.247 6.032 5.247 6.032 init_scf_loop 11 6.9 0.000 0.000 5.451 5.451 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.362 5.362 dbcsr_mm_accdrv_process 87628 16.1 2.069 2.175 4.920 5.232 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.900 4.902 cp_fm_redistribute_end 48 14.0 4.278 4.877 4.282 4.878 cp_fm_diag_elpa_base 48 14.0 0.590 4.740 0.593 4.772 rs_pw_transfer 902 11.9 0.012 0.013 3.595 4.108 wfi_extrapolate 11 7.9 0.001 0.001 3.997 3.997 multiply_cannon_metrocomm1 49320 15.4 0.058 0.063 2.732 3.906 calculate_dm_sparse 110 9.5 0.000 0.001 3.784 3.897 density_rs2pw 110 9.6 0.004 0.005 3.348 3.884 make_m2s 4110 13.4 0.060 0.064 3.748 3.832 make_images 4110 14.4 0.176 0.189 3.653 3.741 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.569 3.572 grid_integrate_task_list 110 12.3 3.258 3.422 3.258 3.422 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.327 3.401 prepare_preconditioner 11 7.9 0.000 0.000 3.295 3.316 make_preconditioner 11 8.9 0.000 0.000 3.295 3.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.203 3.242 pw_transfer 1331 11.6 0.055 0.072 3.163 3.227 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.075 3.140 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.076 3.119 calculate_first_density_matrix 1 7.0 0.000 0.000 2.739 2.744 fft_wrap_pw1pw2_140 451 13.1 0.172 0.192 2.626 2.702 fft3d_ps 1111 14.6 0.773 0.873 2.601 2.660 potential_pw2rs 110 12.3 0.006 0.007 2.584 2.607 jit_kernel_multiply 13 15.9 2.569 2.582 2.569 2.582 mp_alltoall_d11v 2046 13.8 1.963 2.487 1.963 2.487 mp_waitany 14300 13.8 1.798 2.304 1.798 2.304 acc_transpose_blocks 49320 15.4 0.221 0.232 2.195 2.279 grid_collocate_task_list 110 9.6 2.088 2.278 2.088 2.278 mp_sum_d 3881 11.9 1.558 2.142 1.558 2.142 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.907 1.927 make_images_data 4110 15.4 0.041 0.045 1.709 1.818 cp_fm_cholesky_invert 11 10.9 1.783 1.787 1.783 1.787 hybrid_alltoall_any 4261 16.3 0.081 0.478 1.494 1.716 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.646 1.676 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.920000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.593699 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 585.711616E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 3002756. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.096 68.484 68.485 qs_mol_dyn_low 1 2.0 0.003 0.005 68.116 68.125 qs_forces 11 3.9 0.003 0.009 68.024 68.025 qs_energies 11 4.9 0.002 0.006 64.686 64.691 scf_env_do_scf 11 5.9 0.001 0.003 56.202 56.205 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.635 48.635 dbcsr_multiply_generic 2055 12.4 0.113 0.118 37.401 37.622 velocity_verlet 10 3.0 0.001 0.001 36.087 36.089 qs_scf_new_mos 99 7.5 0.001 0.001 32.286 32.421 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.286 32.420 multiply_cannon 2055 13.4 0.220 0.246 30.927 32.170 multiply_cannon_loop 2055 14.4 0.921 0.949 29.645 30.890 ot_scf_mini 99 9.5 0.003 0.004 30.641 30.774 ot_mini 99 10.5 0.001 0.001 18.060 18.199 multiply_cannon_multrec 24660 15.4 7.633 9.036 13.794 15.131 rebuild_ks_matrix 110 8.3 0.000 0.000 13.825 13.990 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 13.824 13.990 qs_ot_get_derivative 99 11.5 0.001 0.001 12.206 12.335 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.175 12.315 mp_waitall_1 176588 16.5 7.539 10.363 7.539 10.363 multiply_cannon_sync_h2d 24660 15.4 7.046 8.320 7.046 8.320 multiply_cannon_metrocomm3 24660 15.4 0.070 0.072 5.145 7.837 init_scf_loop 11 6.9 0.003 0.025 7.532 7.533 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.579 7.257 apply_single 110 13.6 0.000 0.001 6.579 7.257 sum_up_and_integrate 110 10.3 0.052 0.060 6.621 6.633 integrate_v_rspace 110 11.3 0.003 0.003 6.569 6.584 dbcsr_mm_accdrv_process 52282 16.1 4.701 5.599 6.001 6.302 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.178 6.185 calculate_rho_elec 110 8.6 0.040 0.047 6.178 6.185 qs_ot_get_p 110 10.4 0.001 0.001 6.005 6.167 init_scf_run 11 5.9 0.000 0.001 6.098 6.099 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.098 6.099 ot_diis_step 99 11.5 0.010 0.010 5.808 5.808 prepare_preconditioner 11 7.9 0.000 0.000 5.462 5.480 make_preconditioner 11 8.9 0.000 0.002 5.462 5.480 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.607 5.330 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.050 5.200 make_m2s 4110 13.4 0.056 0.060 4.093 4.576 make_images 4110 14.4 0.396 0.439 3.985 4.465 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.174 4.194 pw_transfer 1331 11.6 0.066 0.074 3.729 3.867 density_rs2pw 110 9.6 0.004 0.005 3.285 3.835 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.622 3.764 cp_dbcsr_syevd 48 12.0 0.004 0.004 3.755 3.755 rs_pw_transfer 902 11.9 0.012 0.014 2.919 3.522 wfi_extrapolate 11 7.9 0.001 0.001 3.511 3.511 grid_integrate_task_list 110 12.3 3.150 3.348 3.150 3.348 fft_wrap_pw1pw2_140 451 13.1 0.203 0.221 3.113 3.258 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.243 3.244 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.242 3.244 cp_fm_redistribute_end 48 14.0 2.426 3.219 2.427 3.219 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.122 3.190 cp_fm_diag_elpa_base 48 14.0 0.757 3.074 0.788 3.164 fft3d_ps 1111 14.6 1.100 1.315 2.974 3.101 calculate_dm_sparse 110 9.5 0.001 0.001 2.944 2.973 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.901 2.947 make_images_data 4110 15.4 0.046 0.049 2.319 2.803 hybrid_alltoall_any 4261 16.3 0.102 0.441 2.056 2.782 cp_fm_cholesky_invert 11 10.9 2.523 2.530 2.523 2.530 calculate_first_density_matrix 1 7.0 0.001 0.005 2.496 2.499 grid_collocate_task_list 110 9.6 2.056 2.480 2.056 2.480 potential_pw2rs 110 12.3 0.008 0.009 2.410 2.423 mp_sum_l 6514 12.8 1.778 2.420 1.778 2.420 mp_alltoall_d11v 2046 13.8 1.753 2.089 1.753 2.089 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.929 1.955 jit_kernel_multiply 10 16.4 0.951 1.929 0.951 1.929 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.881 1.882 mp_waitany 10164 13.8 1.225 1.868 1.225 1.868 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.813 1.835 multiply_cannon_metrocomm4 22605 15.4 0.073 0.076 0.785 1.780 mp_allgather_i34 2055 14.4 0.616 1.658 0.616 1.658 mp_irecv_dv 57340 16.2 0.661 1.567 0.661 1.567 acc_transpose_blocks 24660 15.4 0.111 0.115 1.536 1.565 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.215 0.974 1.564 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.529 1.540 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.371 1.481 dbcsr_complete_redistribute 325 12.2 0.250 0.315 1.149 1.424 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.485000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.909091, yerr=6.331086 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 657.158144E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.097 60.410 60.412 qs_mol_dyn_low 1 2.0 0.003 0.005 59.947 59.957 qs_forces 11 3.9 0.002 0.005 59.537 59.538 qs_energies 11 4.9 0.002 0.006 56.318 56.323 scf_env_do_scf 11 5.9 0.001 0.002 48.354 48.354 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 39.913 39.913 velocity_verlet 10 3.0 0.001 0.001 32.873 32.885 dbcsr_multiply_generic 2055 12.4 0.108 0.115 28.286 28.584 qs_scf_new_mos 99 7.5 0.001 0.001 24.760 24.858 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.760 24.857 ot_scf_mini 99 9.5 0.002 0.003 23.551 23.668 multiply_cannon 2055 13.4 0.211 0.229 22.089 23.127 multiply_cannon_loop 2055 14.4 0.611 0.625 20.910 22.055 ot_mini 99 10.5 0.001 0.001 13.467 13.583 rebuild_ks_matrix 110 8.3 0.000 0.000 12.449 12.609 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.449 12.609 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.968 11.115 multiply_cannon_multrec 16440 15.4 3.793 5.020 9.513 10.611 mp_waitall_1 139946 16.5 7.122 10.346 7.122 10.346 qs_ot_get_derivative 99 11.5 0.001 0.001 8.939 9.055 init_scf_loop 11 6.9 0.001 0.004 8.407 8.407 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.525 7.554 prepare_preconditioner 11 7.9 0.000 0.000 6.619 6.637 make_preconditioner 11 8.9 0.000 0.001 6.619 6.637 sum_up_and_integrate 110 10.3 0.059 0.060 6.572 6.587 integrate_v_rspace 110 11.3 0.003 0.003 6.512 6.528 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.969 6.312 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.032 6.043 calculate_rho_elec 110 8.6 0.058 0.059 6.032 6.043 dbcsr_mm_accdrv_process 34862 16.1 4.665 5.350 5.574 5.712 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.032 5.529 apply_single 110 13.6 0.000 0.000 5.032 5.529 init_scf_run 11 5.9 0.000 0.001 5.478 5.478 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.477 5.477 qs_ot_get_p 110 10.4 0.001 0.001 5.278 5.417 make_m2s 4110 13.4 0.049 0.052 4.121 4.505 ot_diis_step 99 11.5 0.011 0.011 4.500 4.501 multiply_cannon_sync_h2d 16440 15.4 3.653 4.421 3.653 4.421 make_images 4110 14.4 0.391 0.510 4.008 4.391 density_rs2pw 110 9.6 0.004 0.005 3.141 4.358 rs_pw_transfer 902 11.9 0.010 0.011 2.708 3.898 pw_transfer 1331 11.6 0.066 0.072 3.738 3.746 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.082 3.724 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.713 3.716 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.630 3.641 cp_dbcsr_syevd 48 12.0 0.004 0.005 3.380 3.381 grid_integrate_task_list 110 12.3 3.175 3.332 3.175 3.332 fft_wrap_pw1pw2_140 451 13.1 0.214 0.217 3.148 3.160 wfi_extrapolate 11 7.9 0.001 0.001 2.964 2.964 fft3d_ps 1111 14.6 1.087 1.095 2.929 2.938 make_images_data 4110 15.4 0.043 0.048 2.413 2.891 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.876 2.878 cp_fm_redistribute_end 48 14.0 1.796 2.853 1.797 2.853 cp_fm_diag_elpa_base 48 14.0 0.995 2.710 1.052 2.812 hybrid_alltoall_any 4261 16.3 0.105 0.375 2.176 2.801 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.796 2.798 cp_fm_cholesky_invert 11 10.9 2.575 2.581 2.575 2.581 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.458 2.517 calculate_dm_sparse 110 9.5 0.001 0.001 2.478 2.511 mp_waitany 17072 13.8 1.247 2.502 1.247 2.502 multiply_cannon_metrocomm4 14385 15.4 0.044 0.047 0.918 2.486 grid_collocate_task_list 110 9.6 2.084 2.446 2.084 2.446 calculate_first_density_matrix 1 7.0 0.000 0.002 2.428 2.429 mp_irecv_dv 48980 15.7 0.849 2.362 0.849 2.362 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.289 2.359 potential_pw2rs 110 12.3 0.010 0.010 2.295 2.299 mp_alltoall_d11v 2046 13.8 1.735 2.183 1.735 2.183 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.207 0.969 2.155 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 2.052 2.055 mp_sum_l 6514 12.8 1.462 2.026 1.462 2.026 dbcsr_complete_redistribute 325 12.2 0.332 0.383 1.428 1.875 cp_fm_upper_to_full 70 13.6 1.381 1.831 1.381 1.831 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.682 1.704 mp_allgather_i34 2055 14.4 0.510 1.593 0.510 1.593 cp_fm_cholesky_decompose 22 10.9 1.561 1.579 1.561 1.579 jit_kernel_multiply 8 16.6 0.524 1.494 0.524 1.494 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.380 1.477 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.464 copy_fm_to_dbcsr 174 11.2 0.001 0.002 0.966 1.408 rs_gather_matrices 110 12.3 0.234 0.261 0.963 1.352 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.244 1.255 acc_transpose_blocks 16440 15.4 0.072 0.073 1.223 1.246 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.144 1.234 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.412000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=622.818182, yerr=8.407985 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 728.014848E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 64.319 64.320 qs_mol_dyn_low 1 2.0 0.003 0.003 64.107 64.116 qs_forces 11 3.9 0.002 0.002 63.904 63.905 qs_energies 11 4.9 0.001 0.002 60.479 60.483 scf_env_do_scf 11 5.9 0.000 0.001 52.254 52.257 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.792 40.792 velocity_verlet 10 3.0 0.001 0.001 36.825 36.833 dbcsr_multiply_generic 2055 12.4 0.115 0.117 29.081 29.242 qs_scf_new_mos 99 7.5 0.001 0.001 25.667 25.772 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.667 25.771 ot_scf_mini 99 9.5 0.003 0.003 24.056 24.168 multiply_cannon 2055 13.4 0.241 0.257 22.332 23.556 multiply_cannon_loop 2055 14.4 0.883 0.900 20.942 21.485 ot_mini 99 10.5 0.001 0.001 13.799 13.934 multiply_cannon_multrec 24660 15.4 4.234 6.839 12.646 13.821 rebuild_ks_matrix 110 8.3 0.000 0.000 12.264 12.374 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.263 12.373 init_scf_loop 11 6.9 0.000 0.000 11.423 11.424 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.822 10.919 qs_ot_get_derivative 99 11.5 0.001 0.001 9.667 9.786 prepare_preconditioner 11 7.9 0.000 0.000 9.678 9.691 make_preconditioner 11 8.9 0.000 0.000 9.678 9.691 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.953 9.376 dbcsr_mm_accdrv_process 52304 16.0 6.875 8.396 8.265 9.147 sum_up_and_integrate 110 10.3 0.068 0.071 6.550 6.562 integrate_v_rspace 110 11.3 0.003 0.003 6.481 6.494 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.151 6.161 calculate_rho_elec 110 8.6 0.077 0.081 6.151 6.161 mp_waitall_1 121746 16.5 4.155 5.988 4.155 5.988 make_m2s 4110 13.4 0.059 0.063 5.240 5.588 init_scf_run 11 5.9 0.000 0.001 5.498 5.499 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.498 5.499 make_images 4110 14.4 0.573 0.690 5.102 5.447 qs_ot_get_p 110 10.4 0.001 0.001 5.295 5.441 cp_fm_upper_to_full 70 13.8 3.218 4.567 3.218 4.567 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.018 4.098 apply_single 110 13.6 0.000 0.000 4.018 4.098 ot_diis_step 99 11.5 0.011 0.011 4.096 4.096 pw_transfer 1331 11.6 0.065 0.075 3.897 3.926 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.791 3.824 dbcsr_complete_redistribute 325 12.2 0.426 0.476 2.629 3.728 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.609 3.623 density_rs2pw 110 9.6 0.004 0.004 3.082 3.584 grid_integrate_task_list 110 12.3 3.254 3.424 3.254 3.424 multiply_cannon_sync_h2d 24660 15.4 3.180 3.324 3.180 3.324 fft_wrap_pw1pw2_140 451 13.1 0.203 0.212 3.268 3.302 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.225 3.280 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.389 3.217 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.064 3.164 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.141 3.141 fft3d_ps 1111 14.6 1.092 1.130 3.083 3.112 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.942 3.006 hybrid_alltoall_any 4261 16.3 0.120 0.461 2.272 3.001 make_images_data 4110 15.4 0.046 0.050 2.645 2.972 wfi_extrapolate 11 7.9 0.001 0.001 2.970 2.970 calculate_dm_sparse 110 9.5 0.001 0.001 2.920 2.952 rs_pw_transfer 902 11.9 0.010 0.011 2.346 2.858 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.716 2.802 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.781 2.782 mp_alltoall_i22 605 13.7 1.598 2.733 1.598 2.733 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.622 2.624 cp_fm_cholesky_invert 11 10.9 2.611 2.620 2.611 2.620 cp_fm_redistribute_end 48 14.0 1.313 2.599 1.314 2.600 cp_fm_diag_elpa_base 48 14.0 1.206 2.469 1.283 2.574 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.432 2.466 grid_collocate_task_list 110 9.6 2.180 2.457 2.180 2.457 calculate_first_density_matrix 1 7.0 0.000 0.000 2.437 2.440 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.248 2.249 potential_pw2rs 110 12.3 0.012 0.013 2.194 2.201 mp_alltoall_d11v 2046 13.8 1.737 2.097 1.737 2.097 jit_kernel_multiply 10 15.8 1.061 1.830 1.061 1.830 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.671 1.708 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.600 1.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.684 1.696 cp_fm_cholesky_decompose 22 10.9 1.606 1.658 1.606 1.658 mp_allgather_i34 2055 14.4 0.497 1.571 0.497 1.571 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.543 1.564 mp_waitany 13376 13.8 1.048 1.561 1.048 1.561 acc_transpose_blocks 24660 15.4 0.105 0.108 1.504 1.526 multiply_cannon_metrocomm4 20550 15.4 0.057 0.061 0.842 1.485 mp_irecv_dv 62702 16.1 0.743 1.409 0.743 1.409 mp_sum_l 6514 12.8 0.819 1.401 0.819 1.401 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.176 0.803 1.317 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.200 1.303 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.320000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.000000, yerr=8.811150 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 830.390272E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.046 55.077 55.092 qs_mol_dyn_low 1 2.0 0.003 0.003 54.852 54.860 qs_forces 11 3.9 0.002 0.002 54.727 54.728 qs_energies 11 4.9 0.001 0.001 51.028 51.032 scf_env_do_scf 11 5.9 0.001 0.001 42.885 42.885 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.229 35.229 velocity_verlet 10 3.0 0.001 0.001 31.112 31.119 dbcsr_multiply_generic 2055 12.4 0.104 0.106 22.575 22.667 qs_scf_new_mos 99 7.5 0.001 0.001 19.977 20.033 qs_scf_loop_do_ot 99 8.5 0.001 0.001 19.976 20.033 ot_scf_mini 99 9.5 0.002 0.002 18.748 18.797 multiply_cannon 2055 13.4 0.247 0.263 17.300 18.542 multiply_cannon_loop 2055 14.4 0.319 0.331 15.950 16.133 rebuild_ks_matrix 110 8.3 0.000 0.000 12.048 12.085 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.048 12.085 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.710 10.743 ot_mini 99 10.5 0.001 0.001 10.191 10.237 multiply_cannon_multrec 8220 15.4 3.226 4.497 7.433 8.501 mp_waitall_1 103326 16.6 5.988 7.671 5.988 7.671 init_scf_loop 11 6.9 0.000 0.000 7.610 7.611 sum_up_and_integrate 110 10.3 0.079 0.080 6.560 6.573 integrate_v_rspace 110 11.3 0.003 0.003 6.480 6.493 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.388 6.399 qs_ot_get_derivative 99 11.5 0.001 0.001 6.350 6.399 calculate_rho_elec 110 8.6 0.115 0.116 6.388 6.399 prepare_preconditioner 11 7.9 0.000 0.000 5.939 5.946 make_preconditioner 11 8.9 0.000 0.000 5.939 5.946 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.517 5.585 init_scf_run 11 5.9 0.000 0.001 5.023 5.023 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.023 5.023 dbcsr_mm_accdrv_process 17442 15.9 2.780 4.156 4.076 4.974 qs_ot_get_p 110 10.4 0.001 0.001 4.642 4.687 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.152 4.457 make_m2s 4110 13.4 0.038 0.039 4.075 4.323 make_images 4110 14.4 0.635 0.685 3.945 4.196 pw_transfer 1331 11.6 0.066 0.073 4.121 4.133 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.013 4.028 ot_diis_step 99 11.5 0.012 0.012 3.821 3.821 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.737 3.780 apply_single 110 13.6 0.000 0.000 3.737 3.780 grid_integrate_task_list 110 12.3 3.364 3.544 3.364 3.544 fft_wrap_pw1pw2_140 451 13.1 0.215 0.220 3.493 3.517 density_rs2pw 110 9.6 0.004 0.004 3.138 3.514 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.370 3.373 fft3d_ps 1111 14.6 1.143 1.163 3.259 3.273 cp_dbcsr_syevd 48 12.0 0.004 0.004 3.074 3.075 multiply_cannon_sync_h2d 8220 15.4 2.907 3.055 2.907 3.055 cp_fm_cholesky_invert 11 10.9 2.844 2.847 2.844 2.847 make_images_data 4110 15.4 0.038 0.043 2.327 2.729 wfi_extrapolate 11 7.9 0.001 0.001 2.719 2.719 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.677 2.679 hybrid_alltoall_any 4261 16.3 0.200 0.865 2.287 2.655 rs_pw_transfer 902 11.9 0.010 0.010 2.193 2.601 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.567 2.568 cp_fm_redistribute_end 48 14.0 0.653 2.544 0.656 2.544 grid_collocate_task_list 110 9.6 2.278 2.539 2.278 2.539 cp_fm_diag_elpa_base 48 14.0 1.708 2.355 1.881 2.518 calculate_dm_sparse 110 9.5 0.001 0.001 2.447 2.485 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.474 2.476 calculate_first_density_matrix 1 7.0 0.000 0.000 2.208 2.210 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.127 2.144 potential_pw2rs 110 12.3 0.015 0.016 2.109 2.112 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.776 1.999 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.838 1.863 mp_alltoall_d11v 2046 13.8 1.619 1.823 1.619 1.823 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.727 1.750 jit_kernel_multiply 10 15.8 0.990 1.738 0.990 1.738 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.673 1.676 cp_fm_cholesky_decompose 22 10.9 1.627 1.641 1.627 1.641 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.512 1.639 mp_allgather_i34 2055 14.4 0.540 1.609 0.540 1.609 mp_waitany 9240 13.8 1.108 1.549 1.108 1.549 dbcsr_complete_redistribute 325 12.2 0.565 0.590 1.422 1.514 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.418 1.429 qs_create_task_list 11 7.9 0.001 0.001 1.221 1.326 generate_qs_task_list 11 8.9 0.379 0.447 1.220 1.326 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.481 1.279 rs_pw_transfer_RS2PW_140 121 11.5 0.165 0.217 0.843 1.252 mp_irecv_dv 24056 15.7 0.457 1.237 0.457 1.237 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.137 1.164 rs_gather_matrices 110 12.3 0.325 0.367 0.919 1.120 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.092000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.090909, yerr=11.309325 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 1.385583E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.061 87.042 87.056 qs_mol_dyn_low 1 2.0 0.003 0.004 86.735 86.746 qs_forces 11 3.9 0.002 0.002 86.670 86.671 qs_energies 11 4.9 0.001 0.001 82.478 82.481 scf_env_do_scf 11 5.9 0.001 0.001 72.519 72.519 velocity_verlet 10 3.0 0.001 0.001 55.768 55.774 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 44.253 44.255 dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.459 28.589 init_scf_loop 11 6.9 0.000 0.000 28.196 28.200 prepare_preconditioner 11 7.9 0.000 0.000 26.148 26.161 make_preconditioner 11 8.9 0.000 0.000 26.148 26.161 qs_scf_new_mos 99 7.5 0.001 0.001 25.854 25.912 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.853 25.911 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.449 25.618 ot_scf_mini 99 9.5 0.002 0.002 24.118 24.185 multiply_cannon 2055 13.4 0.342 0.362 21.448 22.141 multiply_cannon_loop 2055 14.4 0.349 0.386 19.665 20.052 cp_fm_upper_to_full 70 14.2 12.740 18.155 12.740 18.155 rebuild_ks_matrix 110 8.3 0.001 0.001 14.252 14.323 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.252 14.323 ot_mini 99 10.5 0.001 0.001 13.464 13.538 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.914 12.976 dbcsr_complete_redistribute 325 12.2 1.022 1.037 7.242 10.272 multiply_cannon_multrec 8220 15.4 4.372 4.535 9.590 9.719 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.234 9.258 qs_ot_get_derivative 99 11.5 0.001 0.001 8.831 8.900 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.684 8.670 mp_waitall_1 84994 16.7 7.417 8.440 7.417 8.440 mp_alltoall_i22 605 13.7 5.321 8.375 5.321 8.375 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.755 7.789 calculate_rho_elec 110 8.6 0.227 0.227 7.754 7.788 sum_up_and_integrate 110 10.3 0.150 0.151 7.370 7.385 integrate_v_rspace 110 11.3 0.004 0.004 7.220 7.236 init_scf_run 11 5.9 0.000 0.001 5.693 5.693 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.692 5.693 make_m2s 4110 13.4 0.043 0.043 5.152 5.671 qs_ot_get_p 110 10.4 0.001 0.001 5.490 5.608 make_images 4110 14.4 0.874 0.930 4.964 5.483 dbcsr_mm_accdrv_process 11614 15.7 3.346 3.652 5.075 5.312 pw_transfer 1331 11.6 0.075 0.076 5.295 5.299 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.728 5.255 apply_single 110 13.6 0.000 0.000 4.727 5.255 cp_fm_cholesky_invert 11 10.9 5.197 5.202 5.197 5.202 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.178 5.182 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.730 5.069 ot_diis_step 99 11.5 0.015 0.016 4.617 4.617 fft_wrap_pw1pw2_140 451 13.1 0.222 0.223 4.510 4.520 fft3d_ps 1111 14.6 1.293 1.300 4.372 4.378 multiply_cannon_sync_h2d 8220 15.4 3.947 3.950 3.947 3.950 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.899 3.907 density_rs2pw 110 9.6 0.004 0.004 3.791 3.829 grid_integrate_task_list 110 12.3 3.662 3.729 3.662 3.729 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.679 3.681 hybrid_alltoall_any 4261 16.3 0.256 0.551 2.880 3.599 cp_dbcsr_syevd 48 12.0 0.004 0.004 3.464 3.465 make_images_data 4110 15.4 0.041 0.044 2.817 3.425 wfi_extrapolate 11 7.9 0.001 0.001 3.306 3.307 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.810 3.280 calculate_dm_sparse 110 9.5 0.001 0.001 3.089 3.107 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.887 2.892 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.874 2.875 cp_fm_diag_elpa_base 48 14.0 2.345 2.535 2.873 2.873 grid_collocate_task_list 110 9.6 2.633 2.654 2.633 2.654 potential_pw2rs 110 12.3 0.021 0.022 2.493 2.500 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.374 2.419 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.384 2.414 rs_pw_transfer 902 11.9 0.011 0.011 2.241 2.267 calculate_first_density_matrix 1 7.0 0.000 0.000 2.264 2.265 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.210 2.259 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.100 2.168 mp_alltoall_d11v 2046 13.8 1.947 2.033 1.947 2.033 cp_fm_cholesky_decompose 22 10.9 1.947 1.960 1.947 1.960 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.939 1.949 qs_create_task_list 11 7.9 0.000 0.000 1.893 1.940 generate_qs_task_list 11 8.9 0.735 0.788 1.892 1.940 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.791 1.839 jit_kernel_multiply 10 15.2 1.529 1.774 1.529 1.774 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.056000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1210.545455, yerr=65.989481 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 629.153792E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56756. MP_Allreduce 11253 786. MP_Sync 168 MP_Alltoall 2210 2522921. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_comm_split 82 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 202.224 202.225 qs_mol_dyn_low 1 2.0 0.003 0.004 201.776 201.789 qs_forces 11 3.9 0.003 0.003 201.694 201.694 qs_energies 11 4.9 0.001 0.002 195.915 195.931 scf_env_do_scf 11 5.9 0.001 0.001 179.407 179.411 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 159.148 159.150 dbcsr_multiply_generic 2485 12.5 0.176 0.182 122.947 123.743 velocity_verlet 10 3.0 0.001 0.001 121.316 121.317 qs_scf_new_mos 116 7.6 0.001 0.001 119.349 119.584 qs_scf_loop_do_ot 116 8.6 0.001 0.001 119.348 119.583 ot_scf_mini 116 9.6 0.003 0.003 112.782 112.952 multiply_cannon 2485 13.5 0.234 0.246 99.965 102.187 multiply_cannon_loop 2485 14.5 2.091 2.189 97.856 100.020 ot_mini 116 10.6 0.001 0.001 64.921 65.125 multiply_cannon_multrec 59640 15.5 32.929 34.923 41.209 43.264 qs_ot_get_derivative 116 11.6 0.001 0.002 40.216 40.421 rebuild_ks_matrix 127 8.3 0.001 0.001 33.539 33.918 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.019 33.539 33.917 mp_waitall_1 264810 16.5 27.767 30.582 27.767 30.582 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.119 30.465 multiply_cannon_sync_h2d 59640 15.5 27.102 29.109 27.102 29.109 qs_ot_get_p 127 10.4 0.001 0.001 26.162 26.523 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.141 24.692 apply_single 127 13.6 0.001 0.001 24.140 24.691 ot_diis_step 116 11.6 0.007 0.008 24.358 24.359 init_scf_loop 11 6.9 0.000 0.001 20.183 20.184 qs_ot_p2m_diag 82 11.4 0.076 0.090 19.622 19.723 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 18.599 18.749 multiply_cannon_metrocomm3 59640 15.5 0.113 0.119 15.678 18.330 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.103 17.104 prepare_preconditioner 11 7.9 0.000 0.000 15.552 15.621 make_preconditioner 11 8.9 0.000 0.000 15.552 15.621 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.801 15.013 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.365 14.369 cp_fm_redistribute_end 82 14.4 11.363 14.302 11.373 14.304 sum_up_and_integrate 127 10.3 0.089 0.106 14.133 14.148 integrate_v_rspace 127 11.3 0.003 0.004 14.044 14.063 cp_fm_diag_elpa_base 82 14.4 2.890 13.952 2.921 14.057 make_m2s 4970 13.5 0.103 0.114 13.458 13.830 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.590 13.705 calculate_rho_elec 127 8.7 0.045 0.064 13.589 13.705 make_images 4970 14.5 0.394 0.413 13.277 13.656 init_scf_run 11 5.9 0.000 0.001 12.244 12.244 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.243 12.244 density_rs2pw 127 9.7 0.006 0.007 7.036 10.278 mp_sum_l 7804 13.0 8.304 9.514 8.304 9.514 wfi_extrapolate 11 7.9 0.001 0.001 9.052 9.053 rs_pw_transfer 1038 11.9 0.016 0.018 5.605 8.894 cp_fm_cholesky_invert 11 10.9 8.833 8.840 8.833 8.840 calculate_dm_sparse 127 9.5 0.001 0.001 8.382 8.482 dbcsr_mm_accdrv_process 123452 16.2 3.267 3.419 7.852 8.378 pw_transfer 1535 11.6 0.075 0.096 7.964 8.209 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.978 8.139 fft_wrap_pw1pw2 1281 12.7 0.010 0.013 7.760 8.012 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.760 7.883 multiply_cannon_metrocomm1 59640 15.5 0.086 0.089 5.871 7.785 make_images_data 4970 15.5 0.064 0.071 6.543 7.526 grid_integrate_task_list 127 12.3 7.007 7.462 7.007 7.462 fft_wrap_pw1pw2_140 519 13.2 0.443 0.510 6.785 7.084 hybrid_alltoall_any 5155 16.4 0.288 2.241 5.751 7.024 fft3d_ps 1281 14.7 2.089 2.865 6.558 6.716 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.624 6.632 mp_waitany 15900 13.9 2.709 5.979 2.709 5.979 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.781 5.924 grid_collocate_task_list 127 9.7 4.514 5.767 4.514 5.767 rs_pw_transfer_RS2PW_140 138 11.5 0.276 0.294 2.182 5.480 mp_alltoall_d11v 2401 14.1 4.128 5.206 4.128 5.206 potential_pw2rs 127 12.3 0.009 0.011 4.597 4.613 cp_fm_cholesky_decompose 22 10.9 4.563 4.578 4.563 4.578 mp_sum_d 4444 12.1 3.811 4.557 3.811 4.557 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.225000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.272727, yerr=7.312392 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 827.297792E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57341. MP_Allreduce 11227 947. MP_Sync 170 MP_Alltoall 1969 5622764. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.041 189.892 189.894 qs_mol_dyn_low 1 2.0 0.003 0.004 189.464 189.477 qs_forces 11 3.9 0.005 0.016 189.221 189.222 qs_energies 11 4.9 0.001 0.002 182.394 182.403 scf_env_do_scf 11 5.9 0.001 0.001 166.093 166.102 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.504 133.506 velocity_verlet 10 3.0 0.001 0.001 119.643 119.648 dbcsr_multiply_generic 2507 12.6 0.188 0.199 97.059 98.211 qs_scf_new_mos 117 7.6 0.001 0.001 93.285 93.792 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.284 93.791 ot_scf_mini 117 9.6 0.004 0.011 88.498 88.965 multiply_cannon 2507 13.6 0.481 0.541 77.150 81.250 multiply_cannon_loop 2507 14.6 1.249 1.299 73.849 76.703 ot_mini 117 10.6 0.001 0.004 49.564 50.071 mp_waitall_1 214728 16.6 24.279 38.796 24.279 38.796 multiply_cannon_multrec 30084 15.6 21.917 25.851 31.495 35.623 rebuild_ks_matrix 128 8.3 0.001 0.001 33.409 33.883 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.408 33.882 init_scf_loop 11 6.9 0.000 0.001 32.499 32.500 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.061 30.496 multiply_cannon_metrocomm3 30084 15.6 0.095 0.101 15.702 28.531 qs_ot_get_derivative 117 11.6 0.002 0.003 27.703 28.168 prepare_preconditioner 11 7.9 0.000 0.000 28.062 28.135 make_preconditioner 11 8.9 0.000 0.000 28.062 28.135 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.772 27.301 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 21.957 23.060 apply_single 128 13.6 0.001 0.001 21.957 23.059 multiply_cannon_sync_h2d 30084 15.6 19.149 21.730 19.149 21.730 ot_diis_step 117 11.6 0.015 0.018 21.688 21.690 qs_ot_get_p 128 10.4 0.001 0.001 20.783 21.391 cp_fm_cholesky_invert 11 10.9 16.349 16.361 16.349 16.361 qs_ot_p2m_diag 83 11.4 0.187 0.215 15.990 16.025 make_m2s 5014 13.6 0.089 0.096 14.167 15.822 make_images 5014 14.6 1.150 1.336 13.957 15.609 cp_dbcsr_syevd 83 12.4 0.006 0.006 14.857 14.858 sum_up_and_integrate 128 10.3 0.116 0.131 14.802 14.834 integrate_v_rspace 128 11.3 0.003 0.004 14.686 14.720 qs_rho_update_rho_low 128 7.7 0.009 0.067 14.237 14.272 calculate_rho_elec 128 8.7 0.089 0.115 14.228 14.272 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.777 11.784 cp_fm_redistribute_end 83 14.4 6.880 11.717 6.891 11.719 cp_fm_diag_elpa_base 83 14.4 4.598 11.231 4.812 11.582 init_scf_run 11 5.9 0.000 0.001 11.534 11.536 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.534 11.535 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.903 11.245 multiply_cannon_metrocomm4 27577 15.6 0.095 0.109 3.823 10.865 make_images_data 5014 15.6 0.063 0.072 8.568 10.510 mp_irecv_dv 69486 16.3 3.629 10.480 3.629 10.480 hybrid_alltoall_any 5200 16.5 0.342 1.510 7.268 9.840 density_rs2pw 128 9.7 0.006 0.007 7.525 9.804 dbcsr_mm_accdrv_process 62242 16.2 4.514 5.467 9.036 9.670 pw_transfer 1547 11.6 0.087 0.106 9.047 9.133 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.821 8.912 wfi_extrapolate 11 7.9 0.001 0.001 8.378 8.378 rs_pw_transfer 1046 11.9 0.014 0.016 5.633 7.923 fft_wrap_pw1pw2_140 523 13.2 0.474 0.527 7.796 7.910 grid_integrate_task_list 128 12.3 7.179 7.569 7.179 7.569 fft3d_ps 1291 14.7 2.750 2.935 7.181 7.239 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.186 6.976 cp_fm_cholesky_decompose 22 10.9 6.813 6.891 6.813 6.891 calculate_dm_sparse 128 9.5 0.001 0.001 6.437 6.593 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.134 6.142 mp_sum_l 7870 13.0 3.963 5.893 3.963 5.893 grid_collocate_task_list 128 9.7 4.706 5.880 4.706 5.880 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.282 5.422 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.295 5.362 potential_pw2rs 128 12.3 0.014 0.016 5.043 5.058 mp_allgather_i34 2507 14.6 1.882 4.989 1.882 4.989 mp_alltoall_d11v 2415 14.1 4.181 4.943 4.181 4.943 mp_waitany 11748 13.9 2.452 4.735 2.452 4.735 rs_pw_transfer_RS2PW_140 139 11.5 0.350 0.382 2.061 4.321 mp_sum_d 4457 12.1 2.612 3.986 2.612 3.986 dbcsr_complete_redistribute 395 12.7 0.772 0.858 3.083 3.923 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.754 3.801 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.894000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.181818, yerr=2.587318 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/17/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 2.950886E+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 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 973.459456E+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 937889582784 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56816. MP_Allreduce 11321 983. MP_Sync 170 MP_Alltoall 1724 9394160. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_comm_split 83 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 0.039 0.120 177.441 177.456 qs_mol_dyn_low 1 2.0 0.003 0.004 176.897 176.909 qs_forces 11 3.9 0.003 0.005 176.805 176.810 qs_energies 11 4.9 0.002 0.006 170.183 170.194 scf_env_do_scf 11 5.9 0.001 0.002 154.717 154.720 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.101 120.102 velocity_verlet 10 3.0 0.001 0.001 114.146 114.148 dbcsr_multiply_generic 2527 12.6 0.183 0.187 82.267 83.492 qs_scf_new_mos 118 7.6 0.001 0.001 81.111 81.454 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.110 81.454 ot_scf_mini 118 9.6 0.004 0.005 76.941 77.370 multiply_cannon 2527 13.6 0.504 0.525 62.221 67.431 multiply_cannon_loop 2527 14.6 0.859 0.891 59.159 62.147 ot_mini 118 10.6 0.001 0.001 42.866 43.266 mp_waitall_1 171878 16.6 25.412 35.476 25.412 35.476 init_scf_loop 11 6.9 0.001 0.004 34.519 34.520 rebuild_ks_matrix 129 8.3 0.001 0.001 31.259 31.748 qs_ks_build_kohn_sham_matrix 129 9.3 0.019 0.033 31.259 31.747 prepare_preconditioner 11 7.9 0.000 0.000 30.439 30.478 make_preconditioner 11 8.9 0.000 0.002 30.438 30.478 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.026 29.403 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.193 28.639 multiply_cannon_metrocomm3 20216 15.6 0.060 0.064 15.468 25.487 multiply_cannon_multrec 20216 15.6 13.598 16.629 22.301 25.373 qs_ot_get_derivative 118 11.6 0.002 0.002 23.012 23.419 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.961 20.928 apply_single 129 13.6 0.001 0.001 19.961 20.928 qs_ot_get_p 129 10.4 0.001 0.001 19.317 19.800 ot_diis_step 118 11.6 0.018 0.018 19.749 19.750 multiply_cannon_sync_h2d 20216 15.6 14.351 16.040 14.351 16.040 make_m2s 5054 13.6 0.081 0.088 14.905 15.853 make_images 5054 14.6 1.182 1.272 14.670 15.615 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.968 14.977 sum_up_and_integrate 129 10.3 0.136 0.147 14.867 14.895 integrate_v_rspace 129 11.3 0.004 0.004 14.731 14.755 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.627 14.668 calculate_rho_elec 129 8.7 0.133 0.148 14.626 14.667 cp_fm_cholesky_invert 11 10.9 14.090 14.099 14.090 14.099 cp_dbcsr_syevd 83 12.4 0.006 0.006 13.972 13.980 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.847 10.847 cp_fm_redistribute_end 83 14.4 4.100 10.790 4.114 10.793 cp_fm_diag_elpa_base 83 14.4 6.256 10.211 6.660 10.678 make_images_data 5054 15.6 0.061 0.068 9.268 10.656 init_scf_run 11 5.9 0.000 0.001 10.416 10.416 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.415 10.416 hybrid_alltoall_any 5240 16.5 0.438 2.007 7.999 9.910 pw_transfer 1559 11.6 0.087 0.110 9.298 9.414 multiply_cannon_metrocomm4 17689 15.6 0.060 0.072 3.482 9.354 density_rs2pw 129 9.7 0.006 0.006 7.391 9.339 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.944 9.267 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.071 9.193 mp_irecv_dv 50625 16.2 3.361 9.096 3.361 9.096 dbcsr_mm_accdrv_process 41830 16.2 4.586 5.294 8.147 8.308 fft_wrap_pw1pw2_140 527 13.2 0.483 0.533 8.036 8.167 grid_integrate_task_list 129 12.3 7.316 7.758 7.316 7.758 cp_fm_upper_to_full 105 14.5 5.723 7.442 5.723 7.442 wfi_extrapolate 11 7.9 0.001 0.001 7.412 7.412 fft3d_ps 1301 14.7 2.688 2.919 7.317 7.408 cp_fm_cholesky_decompose 22 10.9 7.171 7.244 7.171 7.244 rs_pw_transfer 1054 12.0 0.014 0.015 5.111 7.087 dbcsr_complete_redistribute 395 12.7 1.166 1.194 4.624 6.416 calculate_dm_sparse 129 9.5 0.001 0.001 5.772 5.878 grid_collocate_task_list 129 9.7 4.940 5.822 4.940 5.822 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.423 5.433 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.693 5.372 mp_alltoall_d11v 2423 14.1 4.544 5.346 4.544 5.346 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.470 5.259 mp_sum_l 7930 13.1 3.370 4.938 3.370 4.938 potential_pw2rs 129 12.3 0.020 0.023 4.843 4.860 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.556 4.690 mp_allgather_i34 2527 14.6 1.575 4.646 1.575 4.646 mp_waitany 11836 13.9 2.349 4.379 2.349 4.379 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.393 4.116 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.009 4.039 rs_pw_transfer_RS2PW_140 140 11.5 0.330 0.350 1.916 3.874 mp_alltoall_i22 718 14.1 1.940 3.871 1.940 3.871 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.753 3.754 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.580 3.623 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.456000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=915.090909, yerr=21.698155 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.122001E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+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 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669921808880 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4127 56626. MP_Allreduce 11356 1063. MP_Sync 172 MP_Alltoall 1724 12509633. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_comm_split 84 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.098 190.332 190.377 qs_mol_dyn_low 1 2.0 0.003 0.005 189.795 189.807 qs_forces 11 3.9 0.004 0.011 189.685 189.694 qs_energies 11 4.9 0.002 0.006 182.462 182.474 scf_env_do_scf 11 5.9 0.005 0.034 165.584 165.592 velocity_verlet 10 3.0 0.001 0.001 126.565 126.567 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 119.718 119.719 dbcsr_multiply_generic 2529 12.6 0.192 0.197 80.623 81.659 qs_scf_new_mos 118 7.6 0.001 0.001 81.025 81.307 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.024 81.306 ot_scf_mini 118 9.6 0.003 0.004 76.344 76.594 multiply_cannon 2529 13.6 0.560 0.592 55.070 58.061 multiply_cannon_loop 2529 14.6 1.187 1.218 51.422 53.841 init_scf_loop 11 6.9 0.001 0.003 45.710 45.712 ot_mini 118 10.6 0.001 0.001 43.068 43.308 prepare_preconditioner 11 7.9 0.000 0.000 41.573 41.594 make_preconditioner 11 8.9 0.000 0.002 41.573 41.594 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.340 40.241 rebuild_ks_matrix 129 8.3 0.001 0.001 30.427 30.774 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.023 30.427 30.774 multiply_cannon_multrec 30348 15.6 14.415 19.190 26.371 30.591 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.438 27.758 mp_waitall_1 149172 16.7 17.505 26.777 17.505 26.777 qs_ot_get_derivative 118 11.6 0.002 0.002 23.260 23.516 make_m2s 5058 13.6 0.096 0.101 21.082 21.873 make_images 5058 14.6 1.985 2.353 20.784 21.576 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.180 19.896 apply_single 129 13.6 0.001 0.001 19.180 19.896 ot_diis_step 118 11.6 0.018 0.018 19.680 19.682 qs_ot_get_p 129 10.4 0.001 0.001 19.327 19.614 cp_fm_upper_to_full 106 14.7 10.894 16.092 10.894 16.092 cp_fm_cholesky_invert 11 10.9 15.901 15.910 15.901 15.910 multiply_cannon_metrocomm3 30348 15.6 0.046 0.049 6.267 15.450 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.319 15.365 calculate_rho_elec 129 8.7 0.176 0.192 15.319 15.364 qs_ot_p2m_diag 84 11.4 0.346 0.394 15.037 15.089 sum_up_and_integrate 129 10.3 0.143 0.155 15.022 15.051 integrate_v_rspace 129 11.3 0.004 0.005 14.879 14.914 cp_dbcsr_syevd 84 12.4 0.006 0.006 13.748 13.749 multiply_cannon_sync_h2d 30348 15.6 11.908 13.107 11.908 13.107 make_images_data 5058 15.6 0.064 0.068 11.227 12.648 dbcsr_complete_redistribute 397 12.7 1.512 1.628 8.798 12.460 dbcsr_mm_accdrv_process 62780 16.2 7.373 8.205 11.528 12.060 hybrid_alltoall_any 5245 16.5 0.531 2.234 10.003 11.491 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.439 11.102 init_scf_run 11 5.9 0.000 0.001 10.851 10.852 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.851 10.852 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.636 10.639 cp_fm_redistribute_end 84 14.4 1.841 10.561 1.855 10.567 cp_fm_diag_elpa_base 84 14.4 8.099 9.944 8.679 10.431 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.864 10.057 pw_transfer 1559 11.6 0.089 0.108 9.717 9.767 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.210 9.754 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.486 9.543 mp_alltoall_i22 720 14.1 5.483 9.251 5.483 9.251 density_rs2pw 129 9.7 0.006 0.006 7.295 8.622 fft_wrap_pw1pw2_140 527 13.2 0.486 0.496 8.421 8.500 grid_integrate_task_list 129 12.3 7.572 8.067 7.572 8.067 fft3d_ps 1301 14.7 2.792 2.856 7.700 7.755 wfi_extrapolate 11 7.9 0.001 0.001 7.692 7.692 cp_fm_cholesky_decompose 22 10.9 7.433 7.548 7.433 7.548 multiply_cannon_metrocomm4 25290 15.6 0.075 0.085 2.704 6.544 calculate_dm_sparse 129 9.5 0.001 0.001 6.401 6.509 mp_irecv_dv 76751 16.2 2.561 6.295 2.561 6.295 rs_pw_transfer 1054 12.0 0.013 0.014 4.709 6.106 mp_alltoall_d11v 2429 14.1 5.396 6.059 5.396 6.059 grid_collocate_task_list 129 9.7 5.117 5.912 5.117 5.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.449 5.496 potential_pw2rs 129 12.3 0.022 0.022 4.701 4.716 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.480 4.553 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.491 4.495 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.373 4.455 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.221 4.278 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.377000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1064.363636, yerr=14.649063 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_performance_tests/19/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 5.820059E+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 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.516851E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58193. MP_Allreduce 11005 1175. MP_Sync 86 MP_Alltoall 1700 18828160. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.047 176.142 176.148 qs_mol_dyn_low 1 2.0 0.003 0.003 175.737 175.748 qs_forces 11 3.9 0.009 0.015 175.621 175.629 qs_energies 11 4.9 0.002 0.002 167.963 167.980 scf_env_do_scf 11 5.9 0.001 0.001 150.549 150.556 velocity_verlet 10 3.0 0.001 0.001 115.071 115.075 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.914 114.915 qs_scf_new_mos 116 7.6 0.001 0.001 76.030 76.136 qs_scf_loop_do_ot 116 8.6 0.001 0.001 76.029 76.136 dbcsr_multiply_generic 2485 12.5 0.181 0.186 74.466 75.050 ot_scf_mini 116 9.6 0.003 0.004 71.666 71.787 multiply_cannon 2485 13.5 0.580 0.609 54.604 58.747 multiply_cannon_loop 2485 14.5 0.438 0.452 49.714 50.882 ot_mini 116 10.6 0.001 0.001 39.685 39.818 init_scf_loop 11 6.9 0.000 0.000 35.484 35.486 mp_waitall_1 124680 16.7 26.398 34.943 26.398 34.943 prepare_preconditioner 11 7.9 0.000 0.000 31.454 31.478 make_preconditioner 11 8.9 0.000 0.000 31.454 31.478 rebuild_ks_matrix 127 8.3 0.001 0.001 30.133 30.281 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 30.132 30.281 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.315 29.560 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.325 27.464 multiply_cannon_multrec 9940 15.5 10.324 14.460 17.527 21.569 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.796 20.211 qs_ot_get_derivative 116 11.6 0.001 0.002 19.812 19.939 ot_diis_step 116 11.6 0.019 0.021 19.803 19.803 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.385 19.728 apply_single 127 13.6 0.001 0.001 19.385 19.728 qs_ot_get_p 127 10.4 0.001 0.001 18.966 19.096 make_m2s 4970 13.5 0.065 0.070 16.168 18.798 make_images 4970 14.5 2.231 2.616 15.865 18.498 cp_fm_cholesky_invert 11 10.9 18.014 18.020 18.014 18.020 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.543 15.605 calculate_rho_elec 127 8.7 0.257 0.266 15.542 15.605 sum_up_and_integrate 127 10.3 0.179 0.188 15.091 15.144 qs_ot_p2m_diag 82 11.4 0.489 0.495 15.082 15.098 integrate_v_rspace 127 11.3 0.004 0.004 14.912 14.972 cp_dbcsr_syevd 82 12.4 0.017 0.018 13.940 13.953 make_images_data 4970 15.5 0.050 0.059 9.946 12.906 hybrid_alltoall_any 5155 16.4 0.840 3.796 9.718 12.254 multiply_cannon_sync_h2d 9940 15.5 11.425 12.084 11.425 12.084 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.828 10.839 cp_fm_diag_elpa_base 82 14.4 10.593 10.669 10.822 10.834 init_scf_run 11 5.9 0.000 0.001 10.534 10.534 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.534 10.534 pw_transfer 1535 11.6 0.085 0.095 9.974 10.012 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.752 9.797 fft_wrap_pw1pw2_140 519 13.2 0.492 0.515 8.604 8.647 grid_integrate_task_list 127 12.3 7.684 8.080 7.684 8.080 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.972 8.058 density_rs2pw 127 9.7 0.005 0.006 7.124 7.979 fft3d_ps 1281 14.7 2.687 2.796 7.928 7.954 cp_fm_cholesky_decompose 22 10.9 7.814 7.904 7.814 7.904 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.392 7.842 mp_allgather_i34 2485 14.5 3.128 7.625 3.128 7.625 wfi_extrapolate 11 7.9 0.001 0.001 7.558 7.558 dbcsr_mm_accdrv_process 20590 16.1 2.660 3.428 6.838 7.445 calculate_dm_sparse 127 9.5 0.001 0.001 6.009 6.109 grid_collocate_task_list 127 9.7 5.352 6.032 5.352 6.032 mp_alltoall_d11v 2401 14.1 5.225 5.979 5.225 5.979 dbcsr_complete_redistribute 393 12.7 2.106 2.201 5.273 5.622 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.360 5.371 multiply_cannon_metrocomm4 7455 15.5 0.024 0.027 1.847 5.237 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.212 5.219 mp_irecv_dv 28618 15.9 1.812 5.147 1.812 5.147 rs_pw_transfer 1038 11.9 0.012 0.013 4.158 5.030 potential_pw2rs 127 12.3 0.026 0.027 4.611 4.626 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.125 4.162 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.553 3.881 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.423 3.739 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.708 3.723 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.672 3.704 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.603 3.695 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=176.148000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1408.454545, yerr=50.133211 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 2.941080E+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 59242. MP_Allreduce 10985 1515. 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 0.025 0.066 302.158 302.170 qs_mol_dyn_low 1 2.0 0.003 0.003 301.623 301.636 qs_forces 11 3.9 0.003 0.003 301.533 301.535 qs_energies 11 4.9 0.002 0.002 292.136 292.144 scf_env_do_scf 11 5.9 0.001 0.001 269.876 269.887 velocity_verlet 10 3.0 0.001 0.001 216.750 216.758 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 143.052 143.053 init_scf_loop 11 6.9 0.000 0.000 126.569 126.571 prepare_preconditioner 11 7.9 0.000 0.000 121.339 121.379 make_preconditioner 11 8.9 0.000 0.000 121.339 121.379 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.639 118.481 qs_scf_new_mos 116 7.6 0.001 0.001 92.059 92.216 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.058 92.215 ot_scf_mini 116 9.6 0.004 0.004 87.240 87.332 dbcsr_multiply_generic 2485 12.5 0.211 0.217 84.030 84.893 cp_fm_upper_to_full 104 14.8 53.419 77.126 53.419 77.126 multiply_cannon 2485 13.5 0.695 0.739 59.040 59.845 multiply_cannon_loop 2485 14.5 0.466 0.477 55.174 57.117 ot_mini 116 10.6 0.001 0.001 45.142 45.260 dbcsr_complete_redistribute 393 12.7 3.967 3.994 30.346 43.984 copy_fm_to_dbcsr 208 11.6 0.002 0.002 26.919 40.534 rebuild_ks_matrix 127 8.3 0.001 0.001 38.696 38.833 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 38.695 38.832 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.655 38.162 mp_alltoall_i22 712 14.1 22.488 35.944 22.488 35.944 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.609 35.733 cp_fm_cholesky_invert 11 10.9 33.942 33.949 33.942 33.949 mp_waitall_1 102768 16.8 28.998 33.518 28.998 33.518 qs_ot_get_p 127 10.4 0.001 0.001 26.633 26.760 qs_ot_get_derivative 116 11.6 0.002 0.002 24.369 24.460 qs_ot_p2m_diag 82 11.4 0.869 0.873 22.437 22.468 make_m2s 4970 13.5 0.076 0.077 20.115 21.213 multiply_cannon_metrocomm3 9940 15.5 0.023 0.023 19.311 21.212 make_images 4970 14.5 3.702 3.811 19.640 20.742 ot_diis_step 116 11.6 0.022 0.022 20.732 20.733 cp_dbcsr_syevd 82 12.4 0.006 0.007 20.710 20.713 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.669 20.686 calculate_rho_elec 127 8.7 0.479 0.480 20.669 20.685 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.852 20.247 apply_single 127 13.6 0.001 0.001 19.852 20.247 sum_up_and_integrate 127 10.3 0.319 0.321 19.794 19.878 integrate_v_rspace 127 11.3 0.004 0.004 19.474 19.558 multiply_cannon_multrec 9940 15.5 10.395 12.127 17.717 17.781 cp_fm_diag_elpa 82 13.4 0.000 0.000 17.456 17.458 cp_fm_diag_elpa_base 82 14.4 13.088 14.716 17.451 17.452 multiply_cannon_sync_h2d 9940 15.5 15.538 15.546 15.538 15.546 hybrid_alltoall_any 5155 16.4 1.291 3.024 11.045 13.021 make_images_data 4970 15.5 0.059 0.063 10.871 12.775 pw_transfer 1535 11.6 0.092 0.093 12.342 12.353 init_scf_run 11 5.9 0.000 0.001 12.323 12.324 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.323 12.323 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.109 12.120 fft_wrap_pw1pw2_140 519 13.2 0.537 0.539 10.724 10.740 fft3d_ps 1281 14.7 2.719 2.727 10.164 10.172 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.489 9.565 mp_alltoall_d11v 2401 14.1 8.360 9.235 8.360 9.235 wfi_extrapolate 11 7.9 0.001 0.001 9.175 9.175 cp_fm_cholesky_decompose 22 10.9 9.020 9.050 9.020 9.050 dbcsr_mm_accdrv_process 20590 16.0 3.810 5.560 7.084 8.871 grid_integrate_task_list 127 12.3 8.520 8.674 8.520 8.674 density_rs2pw 127 9.7 0.005 0.005 8.371 8.500 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.968 7.969 calculate_dm_sparse 127 9.5 0.001 0.001 6.652 6.729 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.439 6.513 grid_collocate_task_list 127 9.7 6.310 6.338 6.310 6.338 copy_dbcsr_to_fm 185 11.7 0.004 0.005 6.107 6.226 rs_scatter_matrices 138 9.7 3.557 4.526 5.967 6.189 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=302.170000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2620.727273, yerr=169.692283 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 1.261535E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.069 85.162 85.163 qs_energies 1 2.0 0.000 0.000 84.656 84.667 ls_scf 1 3.0 0.000 0.000 83.746 83.757 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.622 72.794 multiply_cannon 111 7.7 0.026 0.036 55.768 57.073 multiply_cannon_loop 111 8.7 0.210 0.228 52.410 53.896 ls_scf_main 1 4.0 0.000 0.000 52.355 52.355 density_matrix_trs4 2 5.0 0.002 0.003 46.808 46.899 ls_scf_init_scf 1 4.0 0.000 0.000 28.347 28.348 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.232 27.280 mp_waitall_1 11031 10.9 22.555 25.433 22.555 25.433 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.092 25.106 multiply_cannon_multrec 2664 9.7 8.153 8.871 15.486 17.130 multiply_cannon_sync_h2d 2664 9.7 13.556 15.520 13.556 15.520 make_m2s 222 7.7 0.008 0.011 13.152 13.603 make_images 222 8.7 0.098 0.109 13.130 13.583 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.736 12.702 make_images_data 222 9.7 0.004 0.005 7.687 8.257 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.447 8.083 dbcsr_mm_accdrv_process 4760 10.4 0.507 0.609 6.952 7.974 hybrid_alltoall_any 227 10.6 0.215 1.842 6.636 7.789 dbcsr_mm_accdrv_process_sort 4760 11.4 6.242 7.184 6.242 7.184 calculate_norms 4752 9.8 5.529 6.245 5.529 6.245 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.017 5.185 mp_sum_l 807 5.4 3.164 4.512 3.164 4.512 make_images_sizes 222 9.7 0.000 0.000 0.736 3.821 mp_alltoall_i44 222 10.7 0.736 3.821 0.736 3.821 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.057 3.386 mp_irecv_dv 6231 10.9 2.040 3.355 2.040 3.355 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.383 3.275 arnoldi_extremal 4 6.8 0.000 0.000 3.241 3.263 arnoldi_normal_ev 4 7.8 0.001 0.003 3.241 3.263 build_subspace 16 8.4 0.009 0.012 3.147 3.149 ls_scf_post 1 4.0 0.000 0.000 3.044 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.862 2.900 dbcsr_special_finalize 555 9.7 0.005 0.006 2.378 2.804 dbcsr_merge_single_wm 555 10.7 0.456 0.601 2.370 2.796 make_images_pack 222 9.7 2.205 2.625 2.207 2.626 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.339 2.580 dbcsr_sort_data 658 11.4 2.173 2.538 2.173 2.538 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.455 2.071 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.338 2.442 buffer_matrices_ensure_size 222 8.7 1.752 2.105 1.752 2.105 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.814 1.815 rebuild_ks_matrix 3 7.3 0.000 0.000 1.804 1.805 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.804 1.805 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.163000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 2.101318E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.040 91.745 91.746 qs_energies 1 2.0 0.000 0.000 91.301 91.306 ls_scf 1 3.0 0.000 0.000 89.985 89.989 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.863 76.275 multiply_cannon 111 7.7 0.028 0.040 53.222 57.534 ls_scf_main 1 4.0 0.000 0.000 55.345 55.351 multiply_cannon_loop 111 8.7 0.116 0.122 49.945 53.349 density_matrix_trs4 2 5.0 0.002 0.003 49.565 49.737 ls_scf_init_scf 1 4.0 0.000 0.000 31.160 31.164 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.932 30.038 mp_waitall_1 9105 10.9 21.462 29.415 21.462 29.415 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.466 27.478 multiply_cannon_multrec 1332 9.7 13.122 16.784 22.345 27.128 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.742 20.771 make_m2s 222 7.7 0.006 0.007 15.619 16.308 make_images 222 8.7 1.570 1.944 15.589 16.280 dbcsr_mm_accdrv_process 4041 10.4 0.267 0.448 8.825 10.392 make_images_data 222 9.7 0.004 0.004 9.083 10.047 dbcsr_mm_accdrv_process_sort 4041 11.4 8.419 9.945 8.419 9.945 hybrid_alltoall_any 227 10.6 0.519 2.452 8.452 9.408 mp_sum_l 807 5.4 5.709 8.543 5.709 8.543 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.207 7.788 mp_irecv_dv 3311 11.0 3.188 7.730 3.188 7.730 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.447 6.857 calculate_norms 2376 9.8 6.007 6.717 6.007 6.717 multiply_cannon_sync_h2d 1332 9.7 4.794 5.873 4.794 5.873 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.104 5.308 arnoldi_extremal 4 6.8 0.000 0.000 4.772 4.793 arnoldi_normal_ev 4 7.8 0.004 0.023 4.772 4.793 build_subspace 16 8.4 0.014 0.021 4.509 4.511 ls_scf_post 1 4.0 0.000 0.000 3.480 3.485 dbcsr_matrix_vector_mult 304 9.0 0.009 0.022 3.207 3.457 ls_scf_store_result 1 5.0 0.000 0.000 3.216 3.302 dbcsr_matrix_vector_mult_local 304 10.0 2.772 3.271 2.774 3.273 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.267 2.749 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.638 2.728 mp_allgather_i34 111 8.7 0.983 2.504 0.983 2.504 make_images_pack 222 9.7 2.022 2.400 2.025 2.402 dbcsr_sort_data 436 11.2 1.845 2.064 1.845 2.064 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.905 1.909 rebuild_ks_matrix 3 7.3 0.000 0.000 1.892 1.897 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.010 1.892 1.897 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.746000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1747.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 2.717864E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.070 94.843 94.850 qs_energies 1 2.0 0.006 0.047 94.096 94.146 ls_scf 1 3.0 0.003 0.011 92.600 92.604 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.213 77.445 ls_scf_main 1 4.0 0.001 0.016 58.208 58.215 multiply_cannon 111 7.7 0.044 0.095 53.050 56.952 multiply_cannon_loop 111 8.7 0.100 0.109 49.512 53.040 density_matrix_trs4 2 5.0 0.004 0.025 52.200 52.359 mp_waitall_1 7281 11.0 24.385 34.149 24.385 34.149 ls_scf_init_scf 1 4.0 0.000 0.002 30.786 30.792 ls_scf_init_matrix_S 1 5.0 0.000 0.007 29.477 29.549 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.067 27.079 multiply_cannon_multrec 888 9.7 12.582 15.121 21.113 24.245 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.257 23.359 make_m2s 222 7.7 0.006 0.006 17.351 18.601 make_images 222 8.7 1.966 2.304 17.313 18.562 hybrid_alltoall_any 227 10.6 0.618 2.863 9.619 11.102 make_images_data 222 9.7 0.003 0.004 9.983 10.979 dbcsr_mm_accdrv_process 3754 10.4 0.241 0.424 8.065 9.298 mp_sum_l 807 5.4 5.244 8.984 5.244 8.984 dbcsr_mm_accdrv_process_sort 3754 11.4 7.694 8.874 7.694 8.874 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.034 7.228 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.451 7.147 mp_irecv_dv 2335 11.1 2.436 7.102 2.436 7.102 multiply_cannon_sync_h2d 888 9.7 5.984 7.069 5.984 7.069 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.768 6.610 apply_matrix_preconditioner 6 5.3 0.004 0.005 4.956 5.190 arnoldi_extremal 4 6.8 0.000 0.000 5.027 5.044 arnoldi_normal_ev 4 7.8 0.001 0.007 5.027 5.043 calculate_norms 1584 9.8 4.317 4.738 4.317 4.738 build_subspace 16 8.4 0.014 0.020 4.725 4.730 mp_allgather_i34 111 8.7 1.382 3.879 1.382 3.879 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.442 3.745 ls_scf_post 1 4.0 0.003 0.011 3.603 3.614 dbcsr_matrix_vector_mult_local 304 10.0 3.029 3.582 3.031 3.584 ls_scf_store_result 1 5.0 0.000 0.000 3.335 3.425 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.873 2.966 make_images_sizes 222 9.7 0.000 0.000 1.085 2.364 mp_alltoall_i44 222 10.7 1.085 2.364 1.085 2.364 dbcsr_sort_data 325 11.1 1.864 2.134 1.864 2.134 make_images_pack 222 9.7 1.811 2.114 1.814 2.116 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.049 2.052 rebuild_ks_matrix 3 7.3 0.000 0.000 2.032 2.034 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.029 2.031 2.034 dbcsr_data_release 9322 10.9 1.312 1.927 1.312 1.927 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.850000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2213.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 3.320099E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.064 0.109 97.577 97.579 qs_energies 1 2.0 0.001 0.012 96.638 96.681 ls_scf 1 3.0 0.001 0.007 94.977 95.003 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.410 78.682 ls_scf_main 1 4.0 0.001 0.011 58.886 58.889 multiply_cannon 111 7.7 0.052 0.087 51.526 55.280 density_matrix_trs4 2 5.0 0.007 0.086 52.724 52.849 multiply_cannon_loop 111 8.7 0.114 0.124 46.570 49.528 ls_scf_init_scf 1 4.0 0.000 0.002 32.848 32.851 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.296 31.358 mp_waitall_1 6369 11.0 22.744 29.431 22.744 29.431 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.818 28.832 multiply_cannon_multrec 1332 9.7 14.227 17.022 22.110 25.556 make_m2s 222 7.7 0.006 0.007 21.199 22.529 make_images 222 8.7 3.132 3.602 21.149 22.481 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.232 16.714 make_images_data 222 9.7 0.004 0.004 11.861 13.409 hybrid_alltoall_any 227 10.6 0.798 3.826 11.258 13.016 dbcsr_mm_accdrv_process 3641 10.4 0.236 0.409 7.506 9.024 dbcsr_mm_accdrv_process_sort 3641 11.4 7.133 8.604 7.133 8.604 mp_sum_l 807 5.4 4.112 7.172 4.112 7.172 multiply_cannon_sync_h2d 1332 9.7 5.535 6.189 5.535 6.189 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.075 5.965 mp_irecv_dv 3229 10.9 2.054 5.901 2.054 5.901 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.117 5.522 arnoldi_extremal 4 6.8 0.000 0.000 5.190 5.203 arnoldi_normal_ev 4 7.8 0.007 0.014 5.190 5.203 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.483 4.948 build_subspace 16 8.4 0.014 0.021 4.853 4.859 apply_matrix_preconditioner 6 5.3 0.002 0.002 4.551 4.775 calculate_norms 2376 9.8 4.188 4.564 4.188 4.564 mp_allgather_i34 111 8.7 2.088 4.160 2.088 4.160 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.564 3.870 dbcsr_matrix_vector_mult_local 304 10.0 3.178 3.690 3.180 3.691 dbcsr_sort_data 658 11.4 3.121 3.559 3.121 3.559 ls_scf_post 1 4.0 0.002 0.015 3.242 3.278 dbcsr_special_finalize 555 9.7 0.006 0.007 2.849 3.232 dbcsr_merge_single_wm 555 10.7 0.532 0.654 2.840 3.224 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.031 3.093 ls_scf_store_result 1 5.0 0.000 0.000 2.975 3.033 dbcsr_data_release 10477 10.7 1.603 2.474 1.603 2.474 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.190 2.200 rebuild_ks_matrix 3 7.3 0.000 0.000 2.167 2.177 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.046 2.167 2.177 dbcsr_finalize 304 7.8 0.049 0.061 1.815 2.064 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.579000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2722.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 4.636750E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.074 0.090 99.792 99.794 qs_energies 1 2.0 0.000 0.000 98.796 98.800 ls_scf 1 3.0 0.000 0.000 96.836 96.840 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.033 78.247 ls_scf_main 1 4.0 0.000 0.000 62.425 62.426 multiply_cannon 111 7.7 0.083 0.168 55.398 60.877 density_matrix_trs4 2 5.0 0.002 0.003 55.021 55.118 multiply_cannon_loop 111 8.7 0.069 0.076 51.022 52.701 mp_waitall_1 5436 11.0 26.855 32.810 26.855 32.810 ls_scf_init_scf 1 4.0 0.000 0.000 30.783 30.785 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.384 29.450 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.220 27.229 multiply_cannon_multrec 444 9.7 13.977 16.539 21.015 23.066 make_m2s 222 7.7 0.004 0.005 17.921 20.268 make_images 222 8.7 3.712 4.412 17.859 20.208 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.216 16.336 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.340 14.791 make_images_data 222 9.7 0.003 0.004 10.104 12.497 hybrid_alltoall_any 227 10.6 0.790 3.765 9.928 12.378 dbcsr_mm_accdrv_process 3003 10.4 0.175 0.343 6.746 7.902 dbcsr_mm_accdrv_process_sort 3003 11.4 6.433 7.550 6.433 7.550 multiply_cannon_sync_h2d 444 9.7 6.591 7.443 6.591 7.443 mp_allgather_i34 111 8.7 2.618 7.006 2.618 7.006 arnoldi_extremal 4 6.8 0.000 0.000 5.783 5.795 arnoldi_normal_ev 4 7.8 0.011 0.022 5.783 5.794 build_subspace 16 8.4 0.015 0.020 5.386 5.399 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.619 4.745 mp_sum_l 807 5.4 2.760 4.467 2.760 4.467 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.669 4.455 mp_irecv_dv 1241 11.2 1.650 4.425 1.650 4.425 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.136 4.332 dbcsr_matrix_vector_mult_local 304 10.0 3.672 4.135 3.674 4.137 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.807 3.903 calculate_norms 792 9.8 3.550 3.646 3.550 3.646 ls_scf_post 1 4.0 0.000 0.000 3.628 3.632 make_images_sizes 222 9.7 0.000 0.000 1.183 3.587 mp_alltoall_i44 222 10.7 1.183 3.586 1.183 3.586 ls_scf_store_result 1 5.0 0.000 0.000 3.412 3.449 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.914 3.325 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.298 2.299 rebuild_ks_matrix 3 7.3 0.000 0.000 2.265 2.266 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.265 2.266 dbcsr_finalize 304 7.8 0.062 0.078 2.196 2.261 dbcsr_merge_all 275 8.9 0.474 0.525 2.047 2.100 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.794000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3686.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd_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 8.726364E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.077 0.096 107.812 107.814 qs_energies 1 2.0 0.000 0.000 106.340 106.356 ls_scf 1 3.0 0.000 0.000 103.382 103.396 dbcsr_multiply_generic 111 6.7 0.023 0.027 76.754 76.921 ls_scf_main 1 4.0 0.000 0.000 65.565 65.566 density_matrix_trs4 2 5.0 0.002 0.003 56.280 56.344 multiply_cannon 111 7.7 0.117 0.183 49.280 51.901 multiply_cannon_loop 111 8.7 0.068 0.070 45.856 46.630 ls_scf_init_scf 1 4.0 0.000 0.000 34.167 34.168 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.477 32.491 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.688 29.697 mp_waitall_1 4527 11.1 21.442 24.833 21.442 24.833 make_m2s 222 7.7 0.005 0.005 23.732 24.707 make_images 222 8.7 4.574 4.985 23.626 24.599 multiply_cannon_multrec 444 9.7 17.923 18.683 22.525 23.075 hybrid_alltoall_any 227 10.6 1.661 3.607 12.802 15.606 make_images_data 222 9.7 0.003 0.003 12.982 15.403 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.861 10.839 multiply_cannon_sync_h2d 444 9.7 8.847 8.927 8.847 8.927 arnoldi_extremal 4 6.8 0.000 0.000 7.282 7.294 arnoldi_normal_ev 4 7.8 0.003 0.009 7.282 7.294 build_subspace 16 8.4 0.026 0.036 6.730 6.740 dbcsr_matrix_vector_mult 304 9.0 0.016 0.033 5.384 5.533 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.269 5.358 dbcsr_matrix_vector_mult_local 304 10.0 4.971 5.243 4.974 5.246 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.959 5.192 dbcsr_mm_accdrv_process 1814 10.4 0.183 0.323 4.436 4.572 dbcsr_mm_accdrv_process_sort 1814 11.4 4.139 4.266 4.139 4.266 ls_scf_post 1 4.0 0.000 0.000 3.650 3.665 make_images_sizes 222 9.7 0.000 0.000 1.432 3.539 mp_alltoall_i44 222 10.7 1.431 3.538 1.431 3.538 ls_scf_store_result 1 5.0 0.000 0.000 3.398 3.413 mp_allgather_i34 111 8.7 1.080 3.410 1.080 3.410 calculate_norms 792 9.8 3.244 3.287 3.244 3.287 dbcsr_finalize 304 7.8 0.082 0.089 3.090 3.188 dbcsr_merge_all 275 8.9 0.894 0.920 2.876 2.968 qs_energies_init_hamiltonians 1 3.0 0.004 0.008 2.928 2.928 dbcsr_complete_redistribute 5 7.6 1.433 1.471 2.764 2.877 dbcsr_data_release 12724 10.6 2.340 2.867 2.340 2.867 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.591 2.593 matrix_ls_to_qs 2 6.0 0.000 0.000 2.420 2.547 rebuild_ks_matrix 3 7.3 0.000 0.000 2.525 2.527 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.525 2.527 dbcsr_sort_data 325 11.1 2.442 2.522 2.442 2.522 dbcsr_new_transposed 4 7.5 0.267 0.304 2.365 2.392 dbcsr_frobenius_norm 74 6.6 2.061 2.154 2.213 2.246 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.209 dbcsr_add_anytype 103 7.2 0.860 0.893 2.133 2.209 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.814000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6904.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 9bd9310ac0e38a12f392c5c3c711eacc29e6a8cd Summary: empty Status: OK