=== 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: 37c9bd6e13b0db305386c44a42bae51c8bc4dd64 ################# 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/01 job id: 45714112 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/02 job id: 45714113 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/03 job id: 45714115 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/04 job id: 45714116 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/05 job id: 45714119 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/06 job id: 45714122 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/07 job id: 45714124 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/08 job id: 45714125 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/09 job id: 45714126 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/10 job id: 45714127 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/11 job id: 45714128 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/12 job id: 45714129 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/13 job id: 45714130 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/14 job id: 45714131 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/15 job id: 45714133 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/16 job id: 45714134 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/17 job id: 45714135 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/18 job id: 45714136 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/19 job id: 45714137 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/20 job id: 45714138 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/21 job id: 45714139 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/22 job id: 45714142 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/23 job id: 45714143 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/24 job id: 45714144 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/25 job id: 45714146 --- 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/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/26 job id: 45714147 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/27 job id: 45714148 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 0.022 0.036 134.115 134.116 farming_run 1 2.0 133.639 133.640 134.086 134.089 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.453392E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 115.779 115.780 qs_energies 1 2.0 0.000 0.000 115.558 115.559 mp2_main 1 3.0 0.000 0.000 113.474 113.476 mp2_gpw_main 1 4.0 0.020 0.026 112.444 112.446 mp2_ri_gpw_compute_in 1 5.0 0.173 0.190 93.654 93.800 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.389 55.534 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 41.687 46.672 get_2c_integrals 1 6.0 0.000 0.000 37.385 38.092 integrate_v_rspace 273 8.0 0.441 0.462 25.072 29.720 pw_transfer 6555 10.6 0.372 0.393 27.322 27.954 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.941 26.388 grid_integrate_task_list 273 9.0 20.903 25.978 20.903 25.978 fft_wrap_pw1pw2_100 2178 12.4 1.209 1.399 23.468 23.939 compute_2c_integrals 1 7.0 0.107 0.125 19.803 19.803 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.910 19.378 mp2_eri_2c_integrate_gpw 1 9.0 2.371 2.437 18.908 19.374 rpa_ri_compute_en 1 5.0 0.088 0.132 18.680 18.774 cp_fm_cholesky_decompose 12 8.2 17.544 18.263 17.544 18.263 cholesky_decomp 1 7.0 0.000 0.000 16.432 17.154 fft3d_s 5443 13.4 16.071 16.370 16.093 16.392 ao_to_mo_and_store_B_mult_1 272 7.0 10.864 15.591 10.864 15.591 calculate_wavefunction 272 8.0 5.459 5.535 12.535 13.204 rpa_num_int 1 6.0 0.001 0.011 10.571 10.571 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.517 10.519 calc_mat_Q 8 8.0 0.000 0.000 9.361 9.446 contract_S_to_Q 8 9.0 0.000 0.000 8.784 8.869 calc_potential_gpw 544 9.5 0.005 0.006 8.274 8.695 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.234 8.522 parallel_gemm_fm 14 9.1 0.000 0.000 8.371 8.446 parallel_gemm_fm_cosma 14 10.1 8.371 8.446 8.371 8.446 potential_pw2rs 545 10.0 0.107 0.109 7.667 8.309 collocate_single_gaussian 272 10.0 0.039 0.042 7.483 7.754 create_integ_mat 1 6.0 0.022 0.026 7.734 7.734 array2fm 1 7.0 0.000 0.000 6.730 7.181 pw_scatter_s 2720 13.7 4.405 4.563 4.405 4.563 pw_gather_s 2722 13.2 3.853 4.244 3.853 4.244 array2fm_buffer_send 1 8.0 3.050 3.159 3.050 3.159 pw_poisson_solve 545 10.5 1.098 1.144 2.189 2.422 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.443073, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2724.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.045 395.921 395.922 farming_run 1 2.0 395.070 395.082 395.880 395.884 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.227518E+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 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 23010967. 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 0.009 0.028 209.664 209.664 qs_energies 1 2.0 0.003 0.011 209.402 209.423 scf_env_do_scf 1 3.0 0.000 0.000 106.561 106.561 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.670 105.680 rebuild_ks_matrix 4 6.0 0.000 0.000 105.669 105.678 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.067 105.669 105.678 hfx_ks_matrix 4 8.0 0.001 0.001 105.283 105.288 integrate_four_center 4 9.0 0.144 0.466 105.282 105.287 mp2_main 1 3.0 0.009 0.044 102.552 102.564 mp2_gpw_main 1 4.0 0.037 0.059 101.698 101.711 integrate_four_center_main 4 10.0 0.125 0.547 96.527 99.801 integrate_four_center_bin 264 11.0 96.402 99.429 96.402 99.429 init_scf_loop 1 4.0 0.000 0.000 92.306 92.307 mp2_ri_gpw_compute_in 1 5.0 0.070 0.096 75.002 76.109 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.053 54.531 55.639 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.160 42.275 47.242 integrate_v_rspace 95 8.0 0.401 0.569 28.646 33.406 pw_transfer 2240 10.6 0.143 0.160 29.913 30.300 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.925 29.310 grid_integrate_task_list 95 9.0 23.934 28.936 23.934 28.936 mp2_ri_gpw_compute_en 1 5.0 0.056 0.070 26.523 28.334 fft_wrap_pw1pw2_100 730 12.4 1.272 1.437 26.632 26.955 ao_to_mo_and_store_B_mult_1 91 7.0 10.573 26.865 10.573 26.865 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.847 1.894 24.735 24.745 get_2c_integrals 1 6.0 0.004 0.021 20.362 20.405 compute_2c_integrals 1 7.0 0.005 0.017 19.335 19.345 compute_2c_integrals_loop_lm 1 8.0 0.002 0.006 18.874 19.203 mp2_eri_2c_integrate_gpw 1 9.0 1.742 1.831 18.872 19.202 fft3d_s 1823 13.4 18.426 18.744 18.439 18.757 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.253 14.253 calculate_wavefunction 91 8.0 2.025 2.060 9.747 9.983 potential_pw2rs 186 10.0 0.033 0.035 8.614 9.168 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.581 8.695 9.012 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.247 8.615 local_gemm 172 8.0 8.139 8.436 8.139 8.436 calc_potential_gpw 182 9.5 0.002 0.002 7.939 8.162 collocate_single_gaussian 91 10.0 0.021 0.090 7.880 8.159 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.518 7.797 8.138 mp_sync 37 10.5 3.433 7.084 3.433 7.084 mp2_ri_gpw_compute_en_ener 172 7.0 6.351 6.424 6.351 6.424 mp_sendrecv_dm3 2068 8.0 5.828 6.163 5.828 6.163 pw_gather_s 912 13.2 4.894 5.314 4.894 5.314 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.713479, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1515.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.300800E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 678331. 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 0.011 0.027 53.392 53.393 qs_mol_dyn_low 1 2.0 0.003 0.003 53.149 53.160 qs_forces 11 3.9 0.002 0.003 53.086 53.087 qs_energies 11 4.9 0.001 0.001 51.594 51.605 scf_env_do_scf 11 5.9 0.000 0.001 45.782 45.782 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 43.739 43.739 qs_scf_new_mos 108 7.5 0.000 0.001 33.576 33.897 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.576 33.896 dbcsr_multiply_generic 2286 12.5 0.093 0.096 33.499 33.865 ot_scf_mini 108 9.5 0.002 0.002 31.876 32.074 multiply_cannon 2286 13.5 0.189 0.199 25.991 27.702 multiply_cannon_loop 2286 14.5 1.465 1.550 25.306 27.019 velocity_verlet 10 3.0 0.001 0.001 25.675 25.676 ot_mini 108 10.5 0.001 0.001 19.295 19.549 qs_ot_get_derivative 108 11.5 0.001 0.001 16.397 16.587 mp_waitall_1 245248 16.5 8.479 14.562 8.479 14.562 multiply_cannon_metrocomm3 54864 15.5 0.069 0.076 6.046 12.994 multiply_cannon_multrec 54864 15.5 4.260 6.605 7.614 11.097 qs_ot_get_p 119 10.4 0.001 0.001 7.854 8.168 rebuild_ks_matrix 119 8.3 0.000 0.000 7.928 8.080 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.928 8.080 multiply_cannon_sync_h2d 54864 15.5 5.945 7.255 5.945 7.255 mp_sum_l 7207 12.9 5.543 7.220 5.543 7.220 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.984 7.123 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.437 5.866 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.532 5.644 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.183 5.231 dbcsr_mm_accdrv_process 76910 16.1 1.137 1.811 3.275 4.641 init_scf_run 11 5.9 0.000 0.001 4.617 4.617 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.616 4.617 sum_up_and_integrate 119 10.3 0.012 0.014 4.531 4.538 integrate_v_rspace 119 11.3 0.002 0.003 4.518 4.527 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.402 4.403 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.211 4.343 calculate_rho_elec 119 8.7 0.012 0.017 4.211 4.342 cp_fm_diag_elpa 50 13.0 0.001 0.001 4.207 4.207 cp_fm_redistribute_end 50 14.0 2.148 4.183 2.153 4.186 cp_fm_diag_elpa_base 50 14.0 2.028 4.084 2.031 4.092 calculate_dm_sparse 119 9.5 0.000 0.001 2.940 3.089 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.851 3.042 apply_single 119 13.6 0.000 0.000 2.851 3.042 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.783 2.854 rs_pw_transfer 974 11.9 0.011 0.012 2.701 2.815 jit_kernel_multiply 13 15.8 2.078 2.751 2.078 2.751 ot_diis_step 108 11.5 0.006 0.006 2.639 2.640 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.542 2.624 calculate_first_density_matrix 1 7.0 0.000 0.000 2.496 2.503 density_rs2pw 119 9.7 0.004 0.004 2.175 2.326 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.253 2.256 acc_transpose_blocks 54864 15.5 0.230 0.255 1.742 2.202 grid_integrate_task_list 119 12.3 2.052 2.152 2.052 2.152 wfi_extrapolate 11 7.9 0.001 0.001 2.060 2.061 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.003 2.056 init_scf_loop 11 6.9 0.000 0.000 2.026 2.026 potential_pw2rs 119 12.3 0.004 0.004 1.845 1.857 mp_sum_d 4135 12.0 1.235 1.791 1.235 1.791 pw_transfer 1439 11.6 0.052 0.056 1.714 1.783 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.639 1.710 make_m2s 4572 13.5 0.053 0.055 1.651 1.698 make_images 4572 14.5 0.133 0.139 1.570 1.616 mp_alltoall_d11v 2130 13.8 1.337 1.530 1.337 1.530 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.404 1.427 mp_waitany 12084 13.8 1.267 1.403 1.267 1.403 grid_collocate_task_list 119 9.7 1.293 1.358 1.293 1.358 fft3d_ps 1201 14.6 0.373 0.478 1.284 1.350 fft_wrap_pw1pw2_140 487 13.2 0.183 0.203 1.274 1.348 dbcsr_dot_sd 1205 11.9 0.049 0.061 0.688 1.085 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.393000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.521728E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1068573. 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 0.032 0.213 40.021 40.096 qs_mol_dyn_low 1 2.0 0.003 0.004 39.569 39.588 qs_forces 11 3.9 0.003 0.009 39.503 39.504 qs_energies 11 4.9 0.002 0.013 37.797 37.800 scf_env_do_scf 11 5.9 0.001 0.003 32.587 32.587 scf_env_do_scf_inner_loop 108 6.5 0.046 0.059 29.985 29.987 dbcsr_multiply_generic 2286 12.5 0.101 0.106 21.546 21.912 qs_scf_new_mos 108 7.5 0.001 0.001 20.454 20.697 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.453 20.696 ot_scf_mini 108 9.5 0.003 0.003 19.545 19.740 velocity_verlet 10 3.0 0.001 0.001 18.723 18.724 multiply_cannon 2286 13.5 0.208 0.217 16.366 18.111 multiply_cannon_loop 2286 14.5 0.893 0.971 15.228 16.760 ot_mini 108 10.5 0.001 0.001 11.897 12.150 mp_waitall_1 200699 16.5 5.864 11.112 5.864 11.112 qs_ot_get_derivative 108 11.5 0.001 0.001 9.403 9.598 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.229 9.390 multiply_cannon_multrec 27432 15.5 1.966 4.305 5.843 8.565 rebuild_ks_matrix 119 8.3 0.000 0.000 7.432 7.585 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.432 7.584 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.587 6.727 dbcsr_mm_accdrv_process 47894 16.0 3.002 5.176 3.808 5.641 qs_ot_get_p 119 10.4 0.001 0.001 4.700 4.941 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.638 4.509 sum_up_and_integrate 119 10.3 0.024 0.027 4.381 4.386 integrate_v_rspace 119 11.3 0.003 0.004 4.357 4.364 mp_sum_l 7207 12.9 2.252 4.148 2.252 4.148 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.070 4.142 apply_single 119 13.6 0.000 0.000 3.070 4.142 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.922 3.953 calculate_rho_elec 119 8.7 0.021 0.024 3.922 3.953 init_scf_run 11 5.9 0.000 0.002 3.917 3.918 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.917 3.917 rs_pw_transfer 974 11.9 0.010 0.011 2.817 3.246 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.167 3.187 multiply_cannon_sync_h2d 27432 15.5 2.195 2.871 2.195 2.871 make_m2s 4572 13.5 0.052 0.054 2.582 2.807 cp_dbcsr_syevd 50 12.0 0.003 0.006 2.727 2.729 make_images 4572 14.5 0.201 0.238 2.495 2.717 density_rs2pw 119 9.7 0.004 0.005 2.236 2.668 init_scf_loop 11 6.9 0.001 0.005 2.576 2.579 ot_diis_step 108 11.5 0.010 0.011 2.438 2.439 cp_fm_diag_elpa 50 13.0 0.001 0.002 2.368 2.369 calculate_first_density_matrix 1 7.0 0.000 0.003 2.349 2.351 cp_fm_redistribute_end 50 14.0 1.201 2.336 1.205 2.339 cp_fm_diag_elpa_base 50 14.0 1.098 2.229 1.129 2.274 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.177 2.269 calculate_dm_sparse 119 9.5 0.000 0.001 2.046 2.130 potential_pw2rs 119 12.3 0.006 0.006 2.081 2.099 pw_transfer 1439 11.6 0.065 0.069 2.038 2.070 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.946 1.979 jit_kernel_multiply 10 16.2 0.753 1.965 0.753 1.965 grid_integrate_task_list 119 12.3 1.843 1.942 1.843 1.942 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.911 1.913 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.003 1.693 1.738 prepare_preconditioner 11 7.9 0.000 0.004 1.630 1.656 make_preconditioner 11 8.9 0.000 0.001 1.630 1.656 make_images_data 4572 15.5 0.045 0.051 1.170 1.598 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.526 1.585 fft_wrap_pw1pw2_140 487 13.2 0.202 0.212 1.505 1.538 fft3d_ps 1201 14.6 0.523 0.578 1.497 1.524 wfi_extrapolate 11 7.9 0.001 0.001 1.498 1.498 acc_transpose_blocks 27432 15.5 0.109 0.115 1.183 1.480 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.027 1.473 mp_alltoall_d11v 2130 13.8 1.234 1.437 1.234 1.437 grid_collocate_task_list 119 9.7 1.231 1.374 1.231 1.374 mp_allgather_i34 2286 14.5 0.580 1.328 0.580 1.328 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.204 1.256 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.252 mp_sum_d 4135 12.0 0.630 1.094 0.630 1.094 mp_waitany 5720 13.7 0.577 1.033 0.577 1.033 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.146 0.592 1.015 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.990 0.991 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.905 0.918 acc_transpose_blocks_kernels 27432 16.5 0.180 0.270 0.654 0.862 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.606 0.787 0.853 make_images_sizes 4572 15.5 0.005 0.005 0.598 0.850 mp_alltoall_i44 4572 16.5 0.593 0.846 0.593 0.846 mp_alltoall_z22v 1201 16.6 0.752 0.830 0.752 0.830 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.096000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.090909, yerr=1.504813 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 521.449472E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 1185571. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.057 34.377 34.379 qs_mol_dyn_low 1 2.0 0.003 0.004 34.067 34.074 qs_forces 11 3.9 0.003 0.007 34.005 34.006 qs_energies 11 4.9 0.002 0.007 32.395 32.398 scf_env_do_scf 11 5.9 0.001 0.003 27.498 27.498 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 24.749 24.750 dbcsr_multiply_generic 2286 12.5 0.095 0.096 17.064 17.213 velocity_verlet 10 3.0 0.001 0.001 16.140 16.142 qs_scf_new_mos 108 7.5 0.001 0.001 15.943 15.954 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.943 15.954 ot_scf_mini 108 9.5 0.003 0.004 15.191 15.202 multiply_cannon 2286 13.5 0.196 0.201 13.282 14.248 multiply_cannon_loop 2286 14.5 0.631 0.660 12.411 13.466 ot_mini 108 10.5 0.001 0.001 9.227 9.246 qs_ot_get_derivative 108 11.5 0.001 0.001 7.635 7.646 multiply_cannon_multrec 18288 15.5 1.928 2.819 6.742 6.980 rebuild_ks_matrix 119 8.3 0.000 0.000 6.751 6.777 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.751 6.776 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.982 6.006 dbcsr_mm_accdrv_process 38222 16.0 4.058 5.460 4.730 5.518 mp_waitall_1 158411 16.6 3.154 4.308 3.154 4.308 sum_up_and_integrate 119 10.3 0.030 0.031 4.245 4.252 integrate_v_rspace 119 11.3 0.003 0.004 4.215 4.225 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.763 3.781 calculate_rho_elec 119 8.7 0.031 0.032 3.762 3.780 qs_ot_get_p 119 10.4 0.001 0.001 3.673 3.706 init_scf_run 11 5.9 0.000 0.001 3.672 3.672 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.672 3.672 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.808 3.429 rs_pw_transfer 974 11.9 0.009 0.010 2.642 2.898 init_scf_loop 11 6.9 0.001 0.005 2.728 2.728 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.581 2.533 density_rs2pw 119 9.7 0.004 0.005 2.247 2.482 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.440 2.448 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.091 2.408 apply_single 119 13.6 0.000 0.000 2.091 2.408 calculate_first_density_matrix 1 7.0 0.000 0.003 2.396 2.397 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.158 2.161 make_m2s 4572 13.5 0.044 0.045 2.038 2.157 pw_transfer 1439 11.6 0.065 0.070 2.120 2.132 make_images 4572 14.5 0.190 0.202 1.954 2.071 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.027 2.039 potential_pw2rs 119 12.3 0.007 0.009 1.970 1.977 prepare_preconditioner 11 7.9 0.000 0.000 1.898 1.904 make_preconditioner 11 8.9 0.001 0.003 1.898 1.904 cp_fm_diag_elpa 50 13.0 0.001 0.002 1.876 1.885 jit_kernel_multiply 10 15.9 0.620 1.883 0.620 1.883 cp_fm_diag_elpa_base 50 14.0 1.851 1.862 1.873 1.882 grid_integrate_task_list 119 12.3 1.792 1.869 1.792 1.869 calculate_dm_sparse 119 9.5 0.000 0.001 1.853 1.868 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.742 1.832 mp_sum_l 7207 12.9 1.357 1.772 1.357 1.772 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.762 1.769 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.702 1.704 fft_wrap_pw1pw2_140 487 13.2 0.254 0.262 1.564 1.578 ot_diis_step 108 11.5 0.011 0.011 1.560 1.560 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.546 1.555 multiply_cannon_sync_h2d 18288 15.5 1.353 1.530 1.353 1.530 fft3d_ps 1201 14.6 0.533 0.549 1.514 1.525 grid_collocate_task_list 119 9.7 1.212 1.360 1.212 1.360 acc_transpose_blocks 18288 15.5 0.076 0.077 1.230 1.248 wfi_extrapolate 11 7.9 0.001 0.001 1.220 1.220 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.196 1.203 make_images_data 4572 15.5 0.044 0.048 0.940 1.093 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.966 0.996 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 0.981 0.982 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.800 0.978 mp_alltoall_z22v 1201 16.6 0.822 0.879 0.822 0.879 mp_alltoall_d11v 2130 13.8 0.779 0.856 0.779 0.856 mp_waitany 9880 13.7 0.578 0.855 0.578 0.855 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.847 0.850 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.127 0.564 0.830 cp_fm_cholesky_invert 11 10.9 0.824 0.827 0.824 0.827 acc_transpose_blocks_kernels 18288 16.5 0.209 0.218 0.791 0.803 mp_allgather_i34 2286 14.5 0.332 0.750 0.332 0.750 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.649 0.723 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.379000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.181818, yerr=1.945540 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 558.428160E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.041 36.913 36.915 qs_mol_dyn_low 1 2.0 0.003 0.003 36.609 36.617 qs_forces 11 3.9 0.002 0.002 36.536 36.537 qs_energies 11 4.9 0.001 0.002 34.781 34.786 scf_env_do_scf 11 5.9 0.000 0.001 29.230 29.232 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.645 25.645 dbcsr_multiply_generic 2286 12.5 0.098 0.101 18.925 19.063 velocity_verlet 10 3.0 0.001 0.001 18.451 18.453 qs_scf_new_mos 108 7.5 0.001 0.001 16.950 17.001 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.949 17.000 ot_scf_mini 108 9.5 0.002 0.003 15.978 16.028 multiply_cannon 2286 13.5 0.231 0.265 14.857 15.659 multiply_cannon_loop 2286 14.5 0.934 0.969 13.874 14.507 ot_mini 108 10.5 0.001 0.001 9.632 9.701 multiply_cannon_multrec 27432 15.5 2.411 3.169 9.038 9.430 qs_ot_get_derivative 108 11.5 0.001 0.001 7.751 7.802 dbcsr_mm_accdrv_process 47916 15.9 5.660 7.633 6.531 7.790 rebuild_ks_matrix 119 8.3 0.000 0.000 6.737 6.805 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.737 6.805 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.986 6.045 init_scf_run 11 5.9 0.000 0.001 4.189 4.189 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.188 4.189 sum_up_and_integrate 119 10.3 0.035 0.037 3.943 3.952 integrate_v_rspace 119 11.3 0.003 0.003 3.908 3.917 qs_ot_get_p 119 10.4 0.001 0.001 3.685 3.765 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.647 3.678 calculate_rho_elec 119 8.7 0.040 0.046 3.647 3.677 init_scf_loop 11 6.9 0.000 0.001 3.566 3.566 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.623 3.278 calculate_first_density_matrix 1 7.0 0.000 0.001 2.757 2.758 prepare_preconditioner 11 7.9 0.000 0.000 2.716 2.725 make_preconditioner 11 8.9 0.000 0.000 2.716 2.724 mp_waitall_1 137007 16.6 1.785 2.711 1.785 2.711 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.318 2.649 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.357 2.640 apply_single 119 13.6 0.000 0.000 2.357 2.640 make_m2s 4572 13.5 0.054 0.056 2.312 2.441 rs_pw_transfer 974 11.9 0.009 0.010 2.146 2.337 make_images 4572 14.5 0.271 0.331 2.205 2.332 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.304 2.313 density_rs2pw 119 9.7 0.004 0.004 2.054 2.247 calculate_dm_sparse 119 9.5 0.000 0.000 2.167 2.227 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.173 2.174 pw_transfer 1439 11.6 0.066 0.070 2.106 2.143 jit_kernel_multiply 10 15.9 0.811 2.104 0.811 2.104 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.014 2.054 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.961 1.990 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.980 1.980 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.936 1.952 grid_integrate_task_list 119 12.3 1.812 1.921 1.812 1.921 ot_diis_step 108 11.5 0.012 0.012 1.833 1.834 mp_sum_l 7207 12.9 1.341 1.794 1.341 1.794 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.699 1.709 cp_fm_diag_elpa_base 50 14.0 1.663 1.682 1.696 1.706 potential_pw2rs 119 12.3 0.009 0.009 1.679 1.685 fft_wrap_pw1pw2_140 487 13.2 0.288 0.300 1.609 1.652 acc_transpose_blocks 27432 15.5 0.114 0.121 1.571 1.610 fft3d_ps 1201 14.6 0.558 0.609 1.453 1.478 multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 0.647 1.388 wfi_extrapolate 11 7.9 0.001 0.001 1.378 1.378 grid_collocate_task_list 119 9.7 1.221 1.367 1.221 1.367 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.315 1.324 cp_fm_upper_to_full 72 14.2 0.842 1.193 0.842 1.193 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.147 1.166 dbcsr_complete_redistribute 329 12.2 0.151 0.198 0.853 1.140 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.087 1.089 multiply_cannon_sync_h2d 27432 15.5 0.989 1.085 0.989 1.085 make_images_data 4572 15.5 0.045 0.049 0.922 1.068 acc_transpose_blocks_kernels 27432 16.5 0.267 0.276 0.946 0.973 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.797 0.969 mp_alltoall_d11v 2130 13.8 0.783 0.937 0.783 0.937 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.632 0.911 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.843 0.850 cp_fm_cholesky_invert 11 10.9 0.821 0.824 0.821 0.824 mp_alltoall_z22v 1201 16.6 0.778 0.807 0.778 0.807 mp_alltoall_i22 627 13.8 0.441 0.748 0.441 0.748 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.915000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.000000, yerr=2.923261 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 601.845760E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 28.991 28.992 qs_mol_dyn_low 1 2.0 0.003 0.003 28.815 28.821 qs_forces 11 3.9 0.002 0.003 28.719 28.720 qs_energies 11 4.9 0.001 0.001 26.978 26.981 scf_env_do_scf 11 5.9 0.000 0.001 22.306 22.306 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.653 19.654 velocity_verlet 10 3.0 0.001 0.001 14.817 14.822 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.400 12.508 qs_scf_new_mos 108 7.5 0.001 0.001 11.435 11.455 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.435 11.454 ot_scf_mini 108 9.5 0.002 0.002 10.744 10.769 multiply_cannon 2286 13.5 0.230 0.240 9.724 10.220 multiply_cannon_loop 2286 14.5 0.328 0.339 8.799 9.018 rebuild_ks_matrix 119 8.3 0.000 0.000 6.131 6.153 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.131 6.153 multiply_cannon_multrec 9144 15.5 1.636 1.900 5.791 6.021 ot_mini 108 10.5 0.001 0.001 5.970 6.000 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.470 5.489 qs_ot_get_derivative 108 11.5 0.001 0.001 4.612 4.637 dbcsr_mm_accdrv_process 12550 15.8 3.259 4.085 4.053 4.126 sum_up_and_integrate 119 10.3 0.038 0.041 3.770 3.775 integrate_v_rspace 119 11.3 0.003 0.003 3.733 3.738 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.635 3.645 calculate_rho_elec 119 8.7 0.060 0.061 3.635 3.644 init_scf_run 11 5.9 0.000 0.001 3.231 3.231 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.231 3.231 qs_ot_get_p 119 10.4 0.001 0.001 2.959 3.006 init_scf_loop 11 6.9 0.000 0.000 2.614 2.616 mp_waitall_1 115863 16.7 1.718 2.246 1.718 2.246 pw_transfer 1439 11.6 0.066 0.069 2.159 2.170 density_rs2pw 119 9.7 0.004 0.004 1.966 2.107 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.065 2.077 calculate_first_density_matrix 1 7.0 0.000 0.000 2.067 2.068 make_m2s 4572 13.5 0.034 0.035 1.823 1.997 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.932 1.936 rs_pw_transfer 974 11.9 0.008 0.008 1.800 1.927 grid_integrate_task_list 119 12.3 1.849 1.925 1.849 1.925 make_images 4572 14.5 0.268 0.304 1.735 1.908 prepare_preconditioner 11 7.9 0.000 0.000 1.837 1.842 make_preconditioner 11 8.9 0.000 0.000 1.837 1.842 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.724 1.753 calculate_dm_sparse 119 9.5 0.000 0.000 1.719 1.737 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.718 1.720 fft_wrap_pw1pw2_140 487 13.2 0.364 0.373 1.667 1.682 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.536 1.555 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.522 1.524 potential_pw2rs 119 12.3 0.010 0.011 1.475 1.480 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.426 1.434 cp_fm_diag_elpa_base 50 14.0 1.397 1.414 1.423 1.431 jit_kernel_multiply 8 15.7 0.756 1.427 0.756 1.427 fft3d_ps 1201 14.6 0.562 0.572 1.399 1.410 grid_collocate_task_list 119 9.7 1.273 1.394 1.273 1.394 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.351 1.362 ot_diis_step 108 11.5 0.012 0.013 1.341 1.341 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.232 1.233 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.200 1.223 apply_single 119 13.6 0.000 0.000 1.200 1.222 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.185 1.201 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.123 1.128 wfi_extrapolate 11 7.9 0.001 0.001 1.117 1.117 hybrid_alltoall_any 4725 16.4 0.063 0.176 0.831 1.093 make_images_data 4572 15.5 0.039 0.042 0.861 1.088 cp_fm_cholesky_invert 11 10.9 0.939 0.941 0.939 0.941 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.923 acc_transpose_blocks 9144 15.5 0.038 0.039 0.879 0.894 mp_alltoall_d11v 2130 13.8 0.795 0.889 0.795 0.889 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.788 0.791 multiply_cannon_sync_h2d 9144 15.5 0.714 0.789 0.714 0.789 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.762 0.770 mp_alltoall_z22v 1201 16.6 0.711 0.743 0.711 0.743 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.464 0.736 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.685 0.735 mp_allgather_i34 2286 14.5 0.257 0.703 0.257 0.703 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.641 0.654 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.354 0.650 mp_waitany 5200 13.7 0.474 0.598 0.474 0.598 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.992000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.454545, yerr=4.053363 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 752.377856E+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 0.038 0.213 40.951 41.038 qs_mol_dyn_low 1 2.0 0.003 0.003 40.633 40.639 qs_forces 11 3.9 0.005 0.008 40.476 40.477 qs_energies 11 4.9 0.001 0.001 38.497 38.502 scf_env_do_scf 11 5.9 0.001 0.001 33.010 33.010 scf_env_do_scf_inner_loop 108 6.5 0.004 0.011 25.087 25.088 velocity_verlet 10 3.0 0.001 0.001 23.162 23.167 dbcsr_multiply_generic 2286 12.5 0.099 0.103 17.013 17.229 qs_scf_new_mos 108 7.5 0.001 0.001 15.445 15.540 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.444 15.539 ot_scf_mini 108 9.5 0.002 0.002 14.375 14.471 multiply_cannon 2286 13.5 0.305 0.314 13.338 14.262 multiply_cannon_loop 2286 14.5 0.341 0.347 12.120 13.087 ot_mini 108 10.5 0.001 0.001 8.569 8.680 multiply_cannon_multrec 9144 15.5 3.341 4.664 8.492 8.596 init_scf_loop 11 6.9 0.000 0.000 7.897 7.898 rebuild_ks_matrix 119 8.3 0.000 0.000 7.254 7.390 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.253 7.390 prepare_preconditioner 11 7.9 0.000 0.000 6.887 6.900 make_preconditioner 11 8.9 0.000 0.000 6.887 6.900 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.355 6.778 qs_ot_get_derivative 108 11.5 0.001 0.001 6.586 6.682 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.557 6.680 dbcsr_mm_accdrv_process 12550 15.8 4.107 5.595 5.025 6.317 cp_fm_upper_to_full 72 14.2 3.203 4.681 3.203 4.681 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.195 4.200 calculate_rho_elec 119 8.7 0.118 0.121 4.194 4.199 sum_up_and_integrate 119 10.3 0.065 0.066 3.956 3.962 integrate_v_rspace 119 11.3 0.003 0.004 3.891 3.897 init_scf_run 11 5.9 0.000 0.001 3.474 3.474 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.473 3.474 qs_ot_get_p 119 10.4 0.001 0.001 3.124 3.258 mp_waitall_1 94719 16.7 2.133 3.161 2.133 3.161 dbcsr_complete_redistribute 329 12.2 0.287 0.291 2.061 2.918 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.397 2.822 pw_transfer 1439 11.6 0.069 0.069 2.627 2.632 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.752 2.605 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.528 2.534 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.155 2.409 apply_single 119 13.6 0.000 0.000 2.155 2.409 mp_alltoall_i22 627 13.8 1.501 2.385 1.501 2.385 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.527 2.373 make_m2s 4572 13.5 0.038 0.038 2.161 2.307 make_images 4572 14.5 0.354 0.385 2.041 2.187 calculate_dm_sparse 119 9.5 0.000 0.000 2.136 2.151 density_rs2pw 119 9.7 0.004 0.004 2.134 2.151 fft_wrap_pw1pw2_140 487 13.2 0.617 0.620 2.137 2.143 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.201 2.143 grid_integrate_task_list 119 12.3 2.044 2.064 2.044 2.064 calculate_first_density_matrix 1 7.0 0.000 0.000 2.056 2.057 ot_diis_step 108 11.5 0.014 0.014 1.961 1.961 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.902 1.903 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.763 1.763 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.754 1.758 mp_sum_l 7207 12.9 1.042 1.748 1.042 1.748 jit_kernel_multiply 10 15.6 0.891 1.729 0.891 1.729 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.641 1.690 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.628 1.629 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.521 1.557 fft3d_ps 1201 14.6 0.595 0.604 1.544 1.549 grid_collocate_task_list 119 9.7 1.478 1.486 1.478 1.486 rs_pw_transfer 974 11.9 0.009 0.009 1.430 1.441 cp_fm_cholesky_invert 11 10.9 1.401 1.404 1.401 1.404 potential_pw2rs 119 12.3 0.014 0.014 1.361 1.364 wfi_extrapolate 11 7.9 0.001 0.001 1.355 1.355 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.338 1.338 cp_fm_diag_elpa_base 50 14.0 1.190 1.245 1.336 1.336 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.052 1.251 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.211 1.216 make_images_data 4572 15.5 0.043 0.046 0.980 1.161 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.112 1.130 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.091 1.104 mp_alltoall_d11v 2130 13.8 1.053 1.077 1.053 1.077 multiply_cannon_sync_h2d 9144 15.5 1.045 1.046 1.045 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.985 1.029 qs_create_task_list 11 7.9 0.001 0.001 0.936 0.947 generate_qs_task_list 11 8.9 0.368 0.387 0.936 0.946 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.908 0.921 acc_transpose_blocks 9144 15.5 0.039 0.039 0.891 0.893 mp_alltoall_z22v 1201 16.6 0.813 0.835 0.813 0.835 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.038000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=708.272727, yerr=12.671306 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 504.762368E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1765355. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.034 80.385 80.389 qs_mol_dyn_low 1 2.0 0.003 0.003 80.135 80.145 qs_forces 11 3.9 0.037 0.040 80.066 80.067 qs_energies 11 4.9 0.001 0.001 77.182 77.199 scf_env_do_scf 11 5.9 0.000 0.001 68.326 68.329 scf_env_do_scf_inner_loop 99 6.5 0.005 0.019 62.788 62.790 dbcsr_multiply_generic 2055 12.4 0.120 0.151 49.656 49.926 qs_scf_new_mos 99 7.5 0.001 0.001 45.546 45.684 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.546 45.684 ot_scf_mini 99 9.5 0.002 0.002 43.242 43.365 multiply_cannon 2055 13.4 0.184 0.190 41.761 42.671 velocity_verlet 10 3.0 0.001 0.001 42.172 42.173 multiply_cannon_loop 2055 14.4 1.493 1.524 40.841 41.779 ot_mini 99 10.5 0.001 0.001 25.647 25.781 qs_ot_get_derivative 99 11.5 0.001 0.001 18.928 19.042 multiply_cannon_multrec 49320 15.4 12.570 13.299 17.412 18.070 rebuild_ks_matrix 110 8.3 0.000 0.000 14.565 14.714 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.565 14.714 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.779 12.911 multiply_cannon_sync_h2d 49320 15.4 10.449 11.094 10.449 11.094 mp_waitall_1 220248 16.4 10.113 10.945 10.113 10.945 qs_ot_get_p 110 10.4 0.001 0.001 9.289 9.441 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.211 7.809 apply_single 110 13.6 0.000 0.001 7.211 7.809 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.220 7.777 multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 6.133 7.254 sum_up_and_integrate 110 10.3 0.036 0.043 7.065 7.079 integrate_v_rspace 110 11.3 0.003 0.004 7.029 7.051 init_scf_run 11 5.9 0.000 0.002 6.801 6.802 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.801 6.801 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.503 6.645 calculate_rho_elec 110 8.6 0.021 0.026 6.502 6.644 ot_diis_step 99 11.5 0.006 0.006 6.536 6.536 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.308 6.324 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.527 5.527 init_scf_loop 11 6.9 0.000 0.000 5.508 5.509 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.191 5.251 cp_fm_diag_elpa 48 13.0 0.001 0.001 4.970 4.997 cp_fm_diag_elpa_base 48 14.0 4.957 4.982 4.968 4.995 dbcsr_mm_accdrv_process 87628 16.1 1.894 1.961 4.716 4.962 rs_pw_transfer 902 11.9 0.011 0.013 3.668 4.422 mp_sum_l 6514 12.8 3.610 4.381 3.610 4.381 density_rs2pw 110 9.6 0.004 0.005 3.326 4.082 wfi_extrapolate 11 7.9 0.001 0.001 4.017 4.017 make_m2s 4110 13.4 0.060 0.064 3.811 3.923 make_images 4110 14.4 0.177 0.190 3.717 3.833 calculate_dm_sparse 110 9.5 0.001 0.001 3.722 3.819 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.582 3.585 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.195 3.413 grid_integrate_task_list 110 12.3 3.237 3.406 3.237 3.406 prepare_preconditioner 11 7.9 0.000 0.000 3.309 3.329 make_preconditioner 11 8.9 0.000 0.000 3.309 3.329 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.209 3.265 pw_transfer 1331 11.6 0.055 0.062 3.098 3.171 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.085 3.124 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.010 3.085 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.036 3.071 calculate_first_density_matrix 1 7.0 0.000 0.000 2.698 2.702 fft_wrap_pw1pw2_140 451 13.1 0.453 0.496 2.573 2.664 potential_pw2rs 110 12.3 0.006 0.007 2.594 2.611 mp_waitany 14300 13.8 1.817 2.602 1.817 2.602 jit_kernel_multiply 13 15.9 2.545 2.570 2.545 2.570 mp_alltoall_d11v 2046 13.8 2.058 2.488 2.058 2.488 grid_collocate_task_list 110 9.6 2.083 2.309 2.083 2.309 fft3d_ps 1111 14.6 0.792 0.877 2.205 2.254 acc_transpose_blocks 49320 15.4 0.210 0.220 2.062 2.143 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.915 1.941 make_images_data 4110 15.4 0.042 0.045 1.750 1.918 hybrid_alltoall_any 4261 16.3 0.082 0.480 1.532 1.804 mp_sum_d 3889 11.9 1.280 1.782 1.280 1.782 cp_fm_cholesky_invert 11 10.9 1.751 1.755 1.751 1.755 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.691 1.713 rs_pw_transfer_RS2PW_140 121 11.5 0.215 0.224 0.956 1.707 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.389000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=478.090909, yerr=3.203820 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.705792E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2437180. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.053 68.867 68.874 qs_mol_dyn_low 1 2.0 0.003 0.003 68.551 68.559 qs_forces 11 3.9 0.003 0.003 68.481 68.482 qs_energies 11 4.9 0.001 0.001 65.144 65.148 scf_env_do_scf 11 5.9 0.000 0.001 56.657 56.660 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.128 49.128 dbcsr_multiply_generic 2055 12.4 0.114 0.119 37.578 37.748 velocity_verlet 10 3.0 0.001 0.001 36.064 36.065 qs_scf_new_mos 99 7.5 0.001 0.001 32.816 32.982 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.816 32.981 multiply_cannon 2055 13.4 0.221 0.244 31.036 32.230 ot_scf_mini 99 9.5 0.003 0.003 31.165 31.303 multiply_cannon_loop 2055 14.4 0.921 0.944 29.761 30.886 ot_mini 99 10.5 0.001 0.001 18.161 18.318 multiply_cannon_multrec 24660 15.4 7.651 9.180 13.889 15.601 rebuild_ks_matrix 110 8.3 0.000 0.000 13.784 13.947 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.783 13.947 qs_ot_get_derivative 99 11.5 0.001 0.001 12.295 12.438 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.132 12.278 mp_waitall_1 176588 16.5 7.599 10.097 7.599 10.097 multiply_cannon_sync_h2d 24660 15.4 7.044 8.096 7.044 8.096 multiply_cannon_metrocomm3 24660 15.4 0.067 0.070 5.183 7.591 init_scf_loop 11 6.9 0.000 0.000 7.490 7.491 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.590 7.397 apply_single 110 13.6 0.000 0.001 6.590 7.397 sum_up_and_integrate 110 10.3 0.053 0.060 6.647 6.658 integrate_v_rspace 110 11.3 0.003 0.003 6.594 6.608 qs_ot_get_p 110 10.4 0.001 0.001 6.389 6.583 dbcsr_mm_accdrv_process 52282 16.1 4.818 5.713 6.077 6.352 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.155 6.169 calculate_rho_elec 110 8.6 0.040 0.048 6.154 6.168 init_scf_run 11 5.9 0.000 0.001 6.136 6.136 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.135 6.136 ot_diis_step 99 11.5 0.010 0.010 5.818 5.818 prepare_preconditioner 11 7.9 0.000 0.000 5.473 5.488 make_preconditioner 11 8.9 0.000 0.000 5.473 5.488 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.610 5.329 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.068 5.222 make_m2s 4110 13.4 0.056 0.059 4.108 4.584 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.519 4.540 make_images 4110 14.4 0.401 0.446 4.001 4.473 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.092 4.093 pw_transfer 1331 11.6 0.067 0.072 3.626 3.761 density_rs2pw 110 9.6 0.004 0.005 3.263 3.726 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.518 3.656 cp_fm_diag_elpa 48 13.0 0.009 0.020 3.524 3.538 cp_fm_diag_elpa_base 48 14.0 3.459 3.474 3.502 3.516 wfi_extrapolate 11 7.9 0.001 0.001 3.495 3.495 rs_pw_transfer 902 11.9 0.012 0.014 2.948 3.450 grid_integrate_task_list 110 12.3 3.156 3.336 3.156 3.336 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.247 3.249 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.158 3.233 fft_wrap_pw1pw2_140 451 13.1 0.520 0.537 3.018 3.158 calculate_dm_sparse 110 9.5 0.001 0.001 2.998 3.035 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.890 2.943 hybrid_alltoall_any 4261 16.3 0.102 0.446 2.037 2.812 make_images_data 4110 15.4 0.046 0.049 2.318 2.804 fft3d_ps 1111 14.6 1.111 1.332 2.493 2.646 cp_fm_cholesky_invert 11 10.9 2.566 2.572 2.566 2.572 mp_sum_l 6514 12.8 1.826 2.558 1.826 2.558 calculate_first_density_matrix 1 7.0 0.000 0.000 2.554 2.555 grid_collocate_task_list 110 9.6 2.052 2.485 2.052 2.485 potential_pw2rs 110 12.3 0.008 0.009 2.424 2.440 jit_kernel_multiply 11 16.3 0.903 2.165 0.903 2.165 mp_alltoall_d11v 2046 13.8 1.738 2.037 1.738 2.037 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.945 1.970 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.844 1.845 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.808 1.825 mp_waitany 10164 13.8 1.224 1.735 1.224 1.735 multiply_cannon_metrocomm4 22605 15.4 0.075 0.082 0.776 1.731 mp_allgather_i34 2055 14.4 0.605 1.627 0.605 1.627 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.581 1.593 acc_transpose_blocks 24660 15.4 0.111 0.115 1.526 1.553 mp_irecv_dv 57340 16.2 0.649 1.517 0.649 1.517 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.373 1.482 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.216 0.951 1.460 dbcsr_complete_redistribute 325 12.2 0.251 0.314 1.115 1.383 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.874000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.454545, yerr=6.932973 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 659.116032E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.029 59.704 59.705 qs_mol_dyn_low 1 2.0 0.003 0.003 59.354 59.355 qs_forces 11 3.9 0.007 0.008 59.275 59.276 qs_energies 11 4.9 0.001 0.001 56.054 56.057 scf_env_do_scf 11 5.9 0.000 0.001 48.130 48.130 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.640 39.641 velocity_verlet 10 3.0 0.001 0.001 32.486 32.487 dbcsr_multiply_generic 2055 12.4 0.106 0.111 28.080 28.293 qs_scf_new_mos 99 7.5 0.001 0.001 24.562 24.653 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.561 24.652 ot_scf_mini 99 9.5 0.002 0.003 23.351 23.459 multiply_cannon 2055 13.4 0.212 0.222 21.970 23.101 multiply_cannon_loop 2055 14.4 0.614 0.632 20.799 21.831 ot_mini 99 10.5 0.001 0.001 13.352 13.460 rebuild_ks_matrix 110 8.3 0.000 0.000 12.377 12.502 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.376 12.502 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.900 11.011 multiply_cannon_multrec 16440 15.4 3.964 5.191 9.688 10.858 mp_waitall_1 139946 16.5 6.725 9.892 6.725 9.892 qs_ot_get_derivative 99 11.5 0.001 0.001 8.949 9.056 init_scf_loop 11 6.9 0.000 0.000 8.457 8.458 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.187 7.186 prepare_preconditioner 11 7.9 0.000 0.000 6.688 6.707 make_preconditioner 11 8.9 0.000 0.000 6.688 6.707 sum_up_and_integrate 110 10.3 0.061 0.062 6.569 6.584 integrate_v_rspace 110 11.3 0.003 0.003 6.508 6.523 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.000 6.351 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.022 6.032 calculate_rho_elec 110 8.6 0.059 0.060 6.022 6.032 dbcsr_mm_accdrv_process 34862 16.1 4.601 5.266 5.578 5.772 init_scf_run 11 5.9 0.000 0.002 5.438 5.439 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.438 5.438 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.938 5.368 apply_single 110 13.6 0.000 0.000 4.938 5.368 qs_ot_get_p 110 10.4 0.001 0.001 5.233 5.367 make_m2s 4110 13.4 0.049 0.051 4.055 4.426 ot_diis_step 99 11.5 0.010 0.011 4.372 4.372 density_rs2pw 110 9.6 0.005 0.005 3.106 4.312 make_images 4110 14.4 0.393 0.512 3.941 4.309 multiply_cannon_sync_h2d 16440 15.4 3.724 4.289 3.724 4.289 rs_pw_transfer 902 11.9 0.010 0.011 2.690 3.878 pw_transfer 1331 11.6 0.066 0.074 3.679 3.685 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.060 3.681 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.670 3.675 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.572 3.581 grid_integrate_task_list 110 12.3 3.186 3.351 3.186 3.351 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.329 3.329 fft_wrap_pw1pw2_140 451 13.1 0.637 0.645 3.077 3.089 wfi_extrapolate 11 7.9 0.001 0.001 2.965 2.965 cp_fm_diag_elpa 48 13.0 0.001 0.001 2.800 2.809 cp_fm_diag_elpa_base 48 14.0 2.733 2.762 2.797 2.806 make_images_data 4110 15.4 0.043 0.049 2.305 2.797 hybrid_alltoall_any 4261 16.3 0.106 0.376 2.082 2.793 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.736 2.737 cp_fm_cholesky_invert 11 10.9 2.575 2.581 2.575 2.581 calculate_dm_sparse 110 9.5 0.001 0.001 2.488 2.521 grid_collocate_task_list 110 9.6 2.088 2.472 2.088 2.472 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.426 2.459 mp_waitany 17072 13.8 1.211 2.456 1.211 2.456 fft3d_ps 1111 14.6 1.090 1.099 2.396 2.405 calculate_first_density_matrix 1 7.0 0.000 0.000 2.385 2.387 multiply_cannon_metrocomm4 14385 15.4 0.046 0.049 0.872 2.375 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.296 2.354 potential_pw2rs 110 12.3 0.011 0.012 2.293 2.299 mp_irecv_dv 48980 15.7 0.801 2.246 0.801 2.246 rs_pw_transfer_RS2PW_140 121 11.5 0.182 0.199 0.923 2.110 mp_alltoall_d11v 2046 13.8 1.803 2.089 1.803 2.089 qs_energies_init_hamiltonians 11 5.9 0.030 0.053 2.053 2.054 mp_sum_l 6514 12.8 1.439 1.991 1.439 1.991 dbcsr_complete_redistribute 325 12.2 0.325 0.362 1.461 1.915 cp_fm_upper_to_full 70 14.2 1.394 1.769 1.394 1.769 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.670 1.684 cp_fm_cholesky_decompose 22 10.9 1.549 1.565 1.549 1.565 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.363 1.507 jit_kernel_multiply 8 16.5 0.582 1.474 0.582 1.474 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.457 1.471 mp_allgather_i34 2055 14.4 0.496 1.459 0.496 1.459 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.980 1.427 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.241 1.251 acc_transpose_blocks 16440 15.4 0.073 0.075 1.211 1.229 qs_env_update_s_mstruct 11 6.9 0.015 0.026 1.098 1.227 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.705000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.363636, yerr=7.725668 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 744.050688E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.087 66.990 66.991 qs_mol_dyn_low 1 2.0 0.005 0.017 66.597 66.605 qs_forces 11 3.9 0.007 0.040 66.496 66.501 qs_energies 11 4.9 0.008 0.035 63.017 63.029 scf_env_do_scf 11 5.9 0.000 0.001 53.794 53.797 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.918 41.919 velocity_verlet 10 3.0 0.001 0.001 37.459 37.462 dbcsr_multiply_generic 2055 12.4 0.113 0.118 30.429 30.657 qs_scf_new_mos 99 7.5 0.001 0.001 26.695 26.790 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.695 26.790 ot_scf_mini 99 9.5 0.003 0.003 25.055 25.160 multiply_cannon 2055 13.4 0.244 0.264 23.442 24.317 multiply_cannon_loop 2055 14.4 0.881 0.904 21.998 22.618 multiply_cannon_multrec 24660 15.4 4.238 6.979 13.534 14.840 ot_mini 99 10.5 0.001 0.002 14.268 14.376 rebuild_ks_matrix 110 8.3 0.000 0.000 12.317 12.421 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.316 12.421 init_scf_loop 11 6.9 0.000 0.001 11.837 11.837 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.871 10.968 qs_ot_get_derivative 99 11.5 0.001 0.002 10.105 10.204 prepare_preconditioner 11 7.9 0.000 0.000 10.074 10.087 make_preconditioner 11 8.9 0.000 0.000 10.074 10.087 dbcsr_mm_accdrv_process 52304 16.0 7.288 8.746 9.150 10.065 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.294 9.758 sum_up_and_integrate 110 10.3 0.067 0.071 6.610 6.627 integrate_v_rspace 110 11.3 0.003 0.006 6.543 6.557 mp_waitall_1 121746 16.5 4.275 6.391 4.275 6.391 init_scf_run 11 5.9 0.000 0.001 6.374 6.374 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.374 6.374 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.205 6.213 calculate_rho_elec 110 8.6 0.078 0.082 6.204 6.213 qs_ot_get_p 110 10.4 0.001 0.001 5.795 5.935 make_m2s 4110 13.4 0.059 0.061 5.320 5.696 make_images 4110 14.4 0.576 0.696 5.179 5.551 cp_fm_upper_to_full 70 14.2 3.348 4.854 3.348 4.854 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 4.043 4.139 apply_single 110 13.6 0.000 0.000 4.043 4.139 ot_diis_step 99 11.5 0.011 0.013 4.124 4.124 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.021 4.035 pw_transfer 1331 11.6 0.066 0.076 3.883 3.917 dbcsr_complete_redistribute 325 12.2 0.417 0.458 2.711 3.885 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.777 3.814 density_rs2pw 110 9.6 0.004 0.005 3.126 3.633 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.541 3.542 grid_integrate_task_list 110 12.3 3.246 3.459 3.246 3.459 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.393 3.439 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.472 3.375 multiply_cannon_sync_h2d 24660 15.4 3.197 3.361 3.197 3.361 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.154 3.315 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.311 3.312 calculate_dm_sparse 110 9.5 0.001 0.001 3.262 3.290 calculate_first_density_matrix 1 7.0 0.000 0.001 3.257 3.259 fft_wrap_pw1pw2_140 451 13.1 0.668 0.688 3.212 3.252 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.066 3.124 wfi_extrapolate 11 7.9 0.001 0.001 3.026 3.026 hybrid_alltoall_any 4261 16.3 0.120 0.460 2.326 3.016 make_images_data 4110 15.4 0.046 0.050 2.639 3.012 cp_fm_diag_elpa 48 13.0 0.001 0.003 2.985 2.996 cp_fm_diag_elpa_base 48 14.0 2.830 2.887 2.979 2.991 rs_pw_transfer 902 11.9 0.010 0.011 2.459 2.977 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.934 2.967 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.771 2.916 mp_alltoall_i22 605 13.7 1.657 2.835 1.657 2.835 cp_fm_cholesky_invert 11 10.9 2.808 2.818 2.808 2.818 jit_kernel_multiply 10 15.7 1.527 2.711 1.527 2.711 fft3d_ps 1111 14.6 1.087 1.121 2.539 2.557 grid_collocate_task_list 110 9.6 2.179 2.452 2.179 2.452 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.277 2.278 potential_pw2rs 110 12.3 0.012 0.013 2.247 2.256 mp_alltoall_d11v 2046 13.8 1.809 2.160 1.809 2.160 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.864 1.879 cp_fm_cholesky_decompose 22 10.9 1.715 1.765 1.715 1.765 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.709 1.749 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.603 1.703 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.689 1.699 mp_waitany 13376 13.8 1.091 1.594 1.091 1.594 acc_transpose_blocks 24660 15.4 0.108 0.109 1.567 1.590 multiply_cannon_metrocomm4 20550 15.4 0.061 0.066 0.841 1.522 mp_sum_l 6514 12.8 1.012 1.494 1.012 1.494 mp_irecv_dv 62702 16.1 0.737 1.441 0.737 1.441 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.176 0.825 1.349 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.991000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=701.818182, yerr=13.966311 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 834.572288E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 62.754 62.755 qs_mol_dyn_low 1 2.0 0.003 0.003 62.464 62.471 qs_forces 11 3.9 0.003 0.003 62.393 62.393 qs_energies 11 4.9 0.001 0.001 58.561 58.567 scf_env_do_scf 11 5.9 0.000 0.001 49.833 49.834 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 40.044 40.045 velocity_verlet 10 3.0 0.001 0.001 35.481 35.485 dbcsr_multiply_generic 2055 12.4 0.105 0.108 24.715 25.097 qs_scf_new_mos 99 7.5 0.001 0.001 23.573 23.629 qs_scf_loop_do_ot 99 8.5 0.001 0.001 23.572 23.628 ot_scf_mini 99 9.5 0.002 0.002 22.204 22.245 multiply_cannon 2055 13.4 0.247 0.258 18.081 20.334 multiply_cannon_loop 2055 14.4 0.319 0.330 16.600 17.690 rebuild_ks_matrix 110 8.3 0.000 0.000 12.864 12.976 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.864 12.975 ot_mini 99 10.5 0.001 0.001 11.744 11.787 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.431 11.531 init_scf_loop 11 6.9 0.000 0.000 9.737 9.739 mp_waitall_1 103326 16.6 7.215 9.139 7.215 9.139 multiply_cannon_multrec 8220 15.4 3.226 4.466 7.431 8.345 prepare_preconditioner 11 7.9 0.000 0.000 7.947 7.956 make_preconditioner 11 8.9 0.000 0.000 7.947 7.956 qs_ot_get_derivative 99 11.5 0.001 0.001 7.809 7.846 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.468 7.575 sum_up_and_integrate 110 10.3 0.080 0.082 7.261 7.273 integrate_v_rspace 110 11.3 0.003 0.003 7.180 7.192 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.996 7.009 calculate_rho_elec 110 8.6 0.114 0.115 6.995 7.008 qs_ot_get_p 110 10.4 0.001 0.001 6.217 6.294 init_scf_run 11 5.9 0.000 0.001 5.448 5.448 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.448 5.448 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.246 5.330 make_m2s 4110 13.4 0.039 0.040 4.726 5.025 dbcsr_mm_accdrv_process 17442 15.9 2.758 3.736 4.075 4.975 make_images 4110 14.4 0.639 0.694 4.596 4.894 pw_transfer 1331 11.6 0.066 0.072 4.494 4.520 qs_ot_p2m_diag 48 11.0 0.081 0.085 4.471 4.482 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.387 4.416 cp_fm_cholesky_invert 11 10.9 4.247 4.256 4.247 4.256 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.128 4.129 density_rs2pw 110 9.6 0.004 0.004 3.641 4.015 ot_diis_step 99 11.5 0.012 0.014 3.864 3.865 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.725 3.797 apply_single 110 13.6 0.000 0.000 3.725 3.797 fft_wrap_pw1pw2_140 451 13.1 0.836 0.852 3.680 3.710 grid_integrate_task_list 110 12.3 3.333 3.582 3.333 3.582 cp_fm_diag_elpa 48 13.0 0.001 0.001 3.470 3.478 cp_fm_diag_elpa_base 48 14.0 3.409 3.435 3.467 3.475 rs_pw_transfer 902 11.9 0.010 0.010 2.900 3.283 wfi_extrapolate 11 7.9 0.001 0.001 3.122 3.123 make_images_data 4110 15.4 0.038 0.043 2.592 3.044 multiply_cannon_sync_h2d 8220 15.4 2.900 2.990 2.900 2.990 fft3d_ps 1111 14.6 1.138 1.158 2.930 2.958 hybrid_alltoall_any 4261 16.3 0.201 0.868 2.503 2.891 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.726 2.727 potential_pw2rs 110 12.3 0.015 0.015 2.642 2.662 calculate_dm_sparse 110 9.5 0.001 0.001 2.608 2.655 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.581 2.583 grid_collocate_task_list 110 9.6 2.281 2.542 2.281 2.542 mp_alltoall_d11v 2046 13.8 2.134 2.479 2.134 2.479 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.265 2.291 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.229 2.246 calculate_first_density_matrix 1 7.0 0.000 0.000 2.223 2.225 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.164 2.201 cp_fm_cholesky_decompose 22 10.9 2.117 2.132 2.117 2.132 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.777 1.995 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 1.259 1.974 mp_allgather_i34 2055 14.4 0.665 1.835 0.665 1.835 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.771 1.783 mp_sum_l 6514 12.8 1.209 1.770 1.209 1.770 dbcsr_complete_redistribute 325 12.2 0.548 0.575 1.657 1.759 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.561 1.685 mp_waitany 9240 13.8 1.251 1.676 1.251 1.676 mp_alltoall_z22v 1111 16.6 1.557 1.594 1.557 1.594 jit_kernel_multiply 9 15.9 1.001 1.583 1.001 1.583 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.469 1.488 rs_gather_matrices 110 12.3 0.327 0.384 1.103 1.428 qs_create_task_list 11 7.9 0.000 0.001 1.244 1.350 generate_qs_task_list 11 8.9 0.374 0.443 1.243 1.349 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.300 1.328 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.168 0.867 1.274 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=62.755000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=784.818182, yerr=12.066619 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 1.330598E+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 0.037 0.189 106.013 106.124 qs_mol_dyn_low 1 2.0 0.003 0.003 104.471 105.620 qs_forces 11 3.9 0.003 0.004 102.311 102.313 qs_energies 11 4.9 0.001 0.001 97.782 97.795 scf_env_do_scf 11 5.9 0.001 0.001 85.890 85.891 velocity_verlet 10 3.0 0.001 0.001 65.294 65.340 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 52.190 52.191 init_scf_loop 11 6.9 0.000 0.000 33.605 33.609 dbcsr_multiply_generic 2055 12.4 0.120 0.124 32.738 33.172 qs_scf_new_mos 99 7.5 0.001 0.001 31.547 31.586 qs_scf_loop_do_ot 99 8.5 0.001 0.001 31.546 31.586 prepare_preconditioner 11 7.9 0.000 0.000 31.135 31.145 make_preconditioner 11 8.9 0.000 0.000 31.135 31.145 make_full_inverse_cholesky 11 9.9 0.000 0.000 25.166 30.486 ot_scf_mini 99 9.5 0.002 0.002 29.620 29.652 multiply_cannon 2055 13.4 0.346 0.379 23.601 25.188 multiply_cannon_loop 2055 14.4 0.341 0.345 21.657 22.993 cp_fm_upper_to_full 70 14.2 12.740 18.332 12.740 18.332 ot_mini 99 10.5 0.001 0.001 15.936 15.975 rebuild_ks_matrix 110 8.3 0.000 0.001 15.884 15.963 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 15.883 15.962 qs_ks_update_qs_env 110 7.6 0.001 0.001 14.293 14.362 mp_waitall_1 84994 16.7 10.040 12.289 10.040 12.289 dbcsr_complete_redistribute 325 12.2 1.011 1.045 7.982 11.230 qs_ot_get_derivative 99 11.5 0.001 0.001 10.952 10.992 multiply_cannon_multrec 8220 15.4 4.398 4.556 9.818 9.986 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.696 9.942 qs_rho_update_rho_low 110 7.6 0.001 0.001 9.148 9.189 calculate_rho_elec 110 8.6 0.225 0.226 9.148 9.189 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.953 9.159 mp_alltoall_i22 605 13.7 5.536 8.808 5.536 8.808 cp_fm_cholesky_invert 11 10.9 8.602 8.613 8.602 8.613 sum_up_and_integrate 110 10.3 0.149 0.151 8.591 8.609 integrate_v_rspace 110 11.3 0.004 0.004 8.442 8.460 qs_ot_get_p 110 10.4 0.001 0.001 7.983 8.031 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.890 7.340 init_scf_run 11 5.9 0.000 0.001 7.331 7.332 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.331 7.331 make_m2s 4110 13.4 0.043 0.044 6.605 7.146 make_images 4110 14.4 0.883 0.930 6.415 6.956 pw_transfer 1331 11.6 0.076 0.076 6.471 6.481 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 6.354 6.363 qs_ot_p2m_diag 48 11.0 0.151 0.156 5.844 5.859 dbcsr_mm_accdrv_process 11614 15.7 3.303 3.654 5.276 5.581 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.979 5.403 apply_single 110 13.6 0.000 0.000 4.979 5.403 fft_wrap_pw1pw2_140 451 13.1 1.335 1.339 5.353 5.362 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.315 5.316 density_rs2pw 110 9.6 0.004 0.004 4.978 5.018 ot_diis_step 99 11.5 0.015 0.016 4.878 4.879 make_images_data 4110 15.4 0.042 0.045 3.623 4.716 hybrid_alltoall_any 4261 16.3 0.256 0.554 3.503 4.686 cp_fm_diag_elpa 48 13.0 0.001 0.001 4.521 4.521 cp_fm_diag_elpa_base 48 14.0 3.952 4.180 4.517 4.517 fft3d_ps 1111 14.6 1.309 1.313 4.287 4.304 wfi_extrapolate 11 7.9 0.001 0.001 4.075 4.076 multiply_cannon_sync_h2d 8220 15.4 3.955 3.959 3.955 3.959 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.337 3.792 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.763 3.765 grid_integrate_task_list 110 12.3 3.690 3.758 3.690 3.758 calculate_dm_sparse 110 9.5 0.001 0.001 3.617 3.661 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.565 3.567 rs_pw_transfer 902 11.9 0.010 0.011 3.409 3.461 potential_pw2rs 110 12.3 0.021 0.021 3.433 3.443 md_output 10 3.0 0.000 0.000 1.817 3.283 cp_fm_cholesky_decompose 22 10.9 3.160 3.182 3.160 3.182 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.139 3.154 calculate_first_density_matrix 1 7.0 0.000 0.000 3.098 3.098 mp_alltoall_d11v 2046 13.8 2.928 3.021 2.928 3.021 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.951 2.976 mp_alltoall_z22v 1111 16.6 2.726 2.737 2.726 2.737 grid_collocate_task_list 110 9.6 2.655 2.692 2.655 2.692 mp_sum_l 6514 12.8 1.666 2.476 1.666 2.476 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.285 2.347 write_restart 10 4.0 0.104 0.835 1.687 2.255 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.204 2.214 copy_dbcsr_to_fm 151 11.3 0.003 0.003 2.151 2.194 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.096 2.194 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=106.124000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1212.090909, yerr=43.976139 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.178368E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57767. MP_Allreduce 11004 802. MP_Sync 87 MP_Alltoall 2226 2468116. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.031 223.689 223.690 qs_mol_dyn_low 1 2.0 0.003 0.003 223.302 223.316 qs_forces 11 3.9 0.005 0.006 222.918 222.920 qs_energies 11 4.9 0.001 0.001 217.053 217.067 scf_env_do_scf 11 5.9 0.001 0.001 200.048 200.051 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 175.160 175.161 velocity_verlet 10 3.0 0.001 0.001 134.766 134.770 qs_scf_new_mos 117 7.6 0.001 0.001 131.679 132.005 qs_scf_loop_do_ot 117 8.6 0.001 0.001 131.678 132.005 dbcsr_multiply_generic 2507 12.6 0.180 0.184 127.759 128.709 ot_scf_mini 117 9.6 0.003 0.003 124.927 125.177 multiply_cannon 2507 13.6 0.242 0.248 101.890 103.771 multiply_cannon_loop 2507 14.6 2.062 2.108 99.338 101.158 ot_mini 117 10.6 0.001 0.001 68.598 68.870 qs_ot_get_derivative 117 11.6 0.001 0.001 43.512 43.781 multiply_cannon_multrec 60168 15.6 33.181 35.242 41.425 43.672 rebuild_ks_matrix 128 8.3 0.001 0.001 35.806 36.074 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 35.806 36.073 mp_waitall_1 267128 16.5 31.594 34.772 31.594 34.772 qs_ot_get_p 128 10.4 0.001 0.001 33.955 34.184 qs_ks_update_qs_env 128 7.6 0.001 0.001 32.133 32.352 multiply_cannon_sync_h2d 60168 15.6 27.142 29.283 27.142 29.283 qs_ot_p2m_diag 83 11.4 0.079 0.091 26.689 26.756 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.556 25.661 apply_single 128 13.6 0.001 0.001 24.555 25.661 ot_diis_step 117 11.6 0.008 0.008 24.830 24.832 init_scf_loop 11 6.9 0.000 0.001 24.803 24.804 cp_dbcsr_syevd 83 12.4 0.004 0.005 23.950 23.952 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.743 20.936 cp_fm_diag_elpa 83 13.4 0.012 0.026 20.363 20.391 cp_fm_diag_elpa_base 83 14.4 20.231 20.274 20.333 20.361 prepare_preconditioner 11 7.9 0.000 0.000 19.938 19.991 make_preconditioner 11 8.9 0.000 0.000 19.938 19.991 make_full_inverse_cholesky 11 9.9 0.000 0.000 19.101 19.295 multiply_cannon_metrocomm3 60168 15.6 0.112 0.118 15.985 18.712 make_m2s 5014 13.6 0.103 0.109 16.012 16.357 make_images 5014 14.6 0.402 0.420 15.832 16.184 sum_up_and_integrate 128 10.3 0.089 0.107 16.032 16.046 integrate_v_rspace 128 11.3 0.004 0.005 15.942 15.963 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.605 15.691 calculate_rho_elec 128 8.7 0.046 0.065 15.605 15.690 init_scf_run 11 5.9 0.000 0.002 12.715 12.716 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.715 12.716 density_rs2pw 128 9.7 0.006 0.007 8.888 12.110 cp_fm_cholesky_invert 11 10.9 11.762 11.774 11.762 11.774 rs_pw_transfer 1046 11.9 0.016 0.019 7.947 11.291 mp_sum_l 7870 13.0 8.588 9.528 8.588 9.528 wfi_extrapolate 11 7.9 0.001 0.001 9.511 9.511 pw_transfer 1547 11.6 0.076 0.088 9.133 9.370 multiply_cannon_metrocomm1 60168 15.6 0.087 0.090 6.909 9.317 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.928 9.164 make_images_data 5014 15.6 0.066 0.074 7.872 8.986 calculate_dm_sparse 128 9.5 0.001 0.001 8.561 8.658 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.402 8.534 dbcsr_mm_accdrv_process 124484 16.2 3.151 3.264 7.804 8.269 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.163 8.233 hybrid_alltoall_any 5200 16.5 0.290 2.236 6.707 8.096 grid_integrate_task_list 128 12.3 6.988 7.646 6.988 7.646 fft_wrap_pw1pw2_140 523 13.2 1.261 1.321 7.151 7.382 fft3d_ps 1291 14.7 2.146 2.789 6.709 7.108 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.724 6.733 mp_alltoall_d11v 2415 14.1 4.927 6.573 4.927 6.573 potential_pw2rs 128 12.3 0.009 0.011 6.225 6.308 mp_waitany 16020 13.9 2.782 5.965 2.782 5.965 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.805 5.898 cp_fm_cholesky_decompose 22 10.9 5.833 5.847 5.833 5.847 grid_collocate_task_list 128 9.7 4.558 5.784 4.558 5.784 rs_pw_transfer_RS2PW_140 139 11.5 0.279 0.295 2.151 5.390 make_images_sizes 5014 15.6 0.006 0.007 2.653 4.656 mp_alltoall_i44 5014 16.6 2.647 4.650 2.647 4.650 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=223.690000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.454545, yerr=6.300990 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 832.389120E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57909. MP_Allreduce 11058 964. MP_Sync 87 MP_Alltoall 1983 5220426. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.150 0.356 192.625 192.738 qs_mol_dyn_low 1 2.0 0.003 0.004 191.869 191.910 qs_forces 11 3.9 0.005 0.006 191.690 191.691 qs_energies 11 4.9 0.003 0.017 184.832 184.843 scf_env_do_scf 11 5.9 0.002 0.014 168.411 168.422 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 135.423 135.426 velocity_verlet 10 3.0 0.001 0.001 121.285 121.287 dbcsr_multiply_generic 2527 12.6 0.188 0.193 97.953 99.351 qs_scf_new_mos 118 7.6 0.001 0.001 94.790 95.437 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.789 95.436 ot_scf_mini 118 9.6 0.004 0.005 89.934 90.704 multiply_cannon 2527 13.6 0.480 0.537 77.830 82.059 multiply_cannon_loop 2527 14.6 1.254 1.294 74.615 77.239 ot_mini 118 10.6 0.001 0.001 50.206 50.922 mp_waitall_1 216438 16.6 24.549 38.367 24.549 38.367 multiply_cannon_multrec 30324 15.6 22.187 26.877 31.876 37.041 rebuild_ks_matrix 129 8.3 0.001 0.001 33.710 34.352 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 33.709 34.352 init_scf_loop 11 6.9 0.001 0.006 32.888 32.889 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.351 30.925 qs_ot_get_derivative 118 11.6 0.001 0.002 28.132 28.915 prepare_preconditioner 11 7.9 0.000 0.000 28.478 28.557 make_preconditioner 11 8.9 0.000 0.001 28.478 28.557 multiply_cannon_metrocomm3 30324 15.6 0.091 0.095 15.754 28.258 make_full_inverse_cholesky 11 9.9 0.000 0.002 27.157 27.684 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.115 23.398 apply_single 129 13.6 0.001 0.001 22.114 23.397 multiply_cannon_sync_h2d 30324 15.6 19.482 22.346 19.482 22.346 qs_ot_get_p 129 10.4 0.001 0.001 21.430 22.241 ot_diis_step 118 11.6 0.014 0.015 21.898 21.900 cp_fm_cholesky_invert 11 10.9 16.636 16.650 16.636 16.650 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.469 16.507 make_m2s 5054 13.6 0.089 0.093 14.334 15.823 make_images 5054 14.6 1.172 1.361 14.126 15.615 cp_dbcsr_syevd 83 12.4 0.007 0.015 15.312 15.313 sum_up_and_integrate 129 10.3 0.117 0.136 14.978 15.006 integrate_v_rspace 129 11.3 0.004 0.004 14.860 14.892 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.293 14.329 calculate_rho_elec 129 8.7 0.088 0.105 14.292 14.328 cp_fm_diag_elpa 83 13.4 0.004 0.005 12.118 12.149 cp_fm_diag_elpa_base 83 14.4 11.851 11.952 12.107 12.140 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.052 11.555 init_scf_run 11 5.9 0.000 0.001 11.531 11.532 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.531 11.532 multiply_cannon_metrocomm4 27797 15.6 0.099 0.116 3.780 10.914 mp_irecv_dv 70031 16.3 3.581 10.517 3.581 10.517 make_images_data 5054 15.6 0.064 0.072 8.632 10.373 density_rs2pw 129 9.7 0.007 0.008 7.579 10.031 dbcsr_mm_accdrv_process 62734 16.2 4.669 5.479 9.138 9.751 hybrid_alltoall_any 5240 16.5 0.343 1.496 7.401 9.376 pw_transfer 1559 11.6 0.087 0.100 8.968 9.019 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.740 8.794 rs_pw_transfer 1054 12.0 0.014 0.017 5.928 8.395 wfi_extrapolate 11 7.9 0.001 0.001 8.394 8.394 fft_wrap_pw1pw2_140 527 13.2 1.344 1.361 7.707 7.773 grid_integrate_task_list 129 12.3 7.215 7.642 7.215 7.642 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.330 7.075 cp_fm_cholesky_decompose 22 10.9 6.982 7.060 6.982 7.060 calculate_dm_sparse 129 9.5 0.001 0.001 6.511 6.669 mp_sum_l 7930 13.1 4.181 6.114 4.181 6.114 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.099 6.109 fft3d_ps 1301 14.7 2.833 3.018 6.030 6.083 grid_collocate_task_list 129 9.7 4.746 5.921 4.746 5.921 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.387 5.459 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.235 5.400 potential_pw2rs 129 12.3 0.016 0.019 5.128 5.150 mp_alltoall_d11v 2423 14.1 4.230 5.115 4.230 5.115 mp_waitany 11836 13.9 2.557 5.051 2.557 5.051 mp_allgather_i34 2527 14.6 1.778 4.636 1.778 4.636 rs_pw_transfer_RS2PW_140 140 11.5 0.354 0.376 2.116 4.560 mp_sum_d 4499 12.1 2.688 4.004 2.688 4.004 dbcsr_complete_redistribute 395 12.7 0.767 0.864 3.127 3.976 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.738000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.909091, yerr=2.314168 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 939.216896E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57903. MP_Allreduce 11057 1004. MP_Sync 87 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 188.663 188.664 qs_mol_dyn_low 1 2.0 0.003 0.003 188.216 188.264 qs_forces 11 3.9 0.008 0.037 188.098 188.101 qs_energies 11 4.9 0.004 0.023 181.288 181.299 scf_env_do_scf 11 5.9 0.001 0.001 165.333 165.334 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 126.608 126.609 velocity_verlet 10 3.0 0.001 0.001 121.816 121.818 qs_scf_new_mos 118 7.6 0.001 0.001 86.099 86.412 qs_scf_loop_do_ot 118 8.6 0.001 0.001 86.098 86.411 dbcsr_multiply_generic 2527 12.6 0.180 0.186 83.627 84.542 ot_scf_mini 118 9.6 0.004 0.004 81.882 82.230 multiply_cannon 2527 13.6 0.509 0.535 62.475 66.854 multiply_cannon_loop 2527 14.6 0.860 0.892 59.024 61.176 ot_mini 118 10.6 0.001 0.001 44.073 44.415 init_scf_loop 11 6.9 0.000 0.000 38.610 38.611 mp_waitall_1 171878 16.6 26.334 35.357 26.334 35.357 prepare_preconditioner 11 7.9 0.000 0.000 34.418 34.466 make_preconditioner 11 8.9 0.000 0.000 34.418 34.466 make_full_inverse_cholesky 11 9.9 0.000 0.000 31.981 33.416 rebuild_ks_matrix 129 8.3 0.001 0.001 32.125 32.540 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 32.125 32.539 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.960 29.341 multiply_cannon_multrec 20216 15.6 13.699 16.703 22.430 25.555 qs_ot_get_derivative 118 11.6 0.002 0.002 24.185 24.516 multiply_cannon_metrocomm3 20216 15.6 0.058 0.062 14.912 23.995 qs_ot_get_p 129 10.4 0.001 0.001 22.920 23.313 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.007 20.963 apply_single 129 13.6 0.001 0.001 20.006 20.963 ot_diis_step 118 11.6 0.018 0.018 19.786 19.787 qs_ot_p2m_diag 83 11.4 0.266 0.273 18.267 18.273 make_m2s 5054 13.6 0.081 0.084 16.020 17.210 cp_dbcsr_syevd 83 12.4 0.005 0.005 17.161 17.163 make_images 5054 14.6 1.190 1.288 15.787 16.975 cp_fm_cholesky_invert 11 10.9 16.661 16.670 16.661 16.670 multiply_cannon_sync_h2d 20216 15.6 14.408 15.860 14.408 15.860 sum_up_and_integrate 129 10.3 0.134 0.145 15.726 15.749 integrate_v_rspace 129 11.3 0.004 0.005 15.592 15.617 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.513 15.551 calculate_rho_elec 129 8.7 0.131 0.146 15.512 15.550 cp_fm_diag_elpa 83 13.4 0.001 0.001 13.555 13.571 cp_fm_diag_elpa_base 83 14.4 13.089 13.279 13.549 13.565 make_images_data 5054 15.6 0.060 0.068 9.789 11.463 init_scf_run 11 5.9 0.000 0.001 10.759 10.759 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.758 10.759 hybrid_alltoall_any 5240 16.5 0.439 2.006 8.520 10.494 density_rs2pw 129 9.7 0.006 0.007 8.275 10.380 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.528 9.779 pw_transfer 1559 11.6 0.088 0.105 9.481 9.585 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.253 9.363 multiply_cannon_metrocomm4 17689 15.6 0.064 0.074 3.419 8.868 rs_pw_transfer 1054 12.0 0.014 0.015 6.616 8.724 mp_irecv_dv 50625 16.2 3.296 8.618 3.296 8.618 cp_fm_cholesky_decompose 22 10.9 8.532 8.563 8.532 8.563 dbcsr_mm_accdrv_process 41830 16.2 4.443 5.207 8.178 8.295 fft_wrap_pw1pw2_140 527 13.2 1.419 1.451 7.902 8.023 grid_integrate_task_list 129 12.3 7.344 7.918 7.344 7.918 wfi_extrapolate 11 7.9 0.001 0.001 7.772 7.772 cp_fm_upper_to_full 105 14.8 5.767 7.385 5.767 7.385 dbcsr_complete_redistribute 395 12.7 1.165 1.190 4.900 6.724 fft3d_ps 1301 14.7 2.761 2.983 6.357 6.439 calculate_dm_sparse 129 9.5 0.001 0.001 5.815 5.912 grid_collocate_task_list 129 9.7 4.934 5.857 4.934 5.857 mp_alltoall_d11v 2423 14.1 4.782 5.645 4.782 5.645 potential_pw2rs 129 12.3 0.020 0.023 5.615 5.641 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.871 5.565 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.496 5.503 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.607 5.431 mp_allgather_i34 2527 14.6 1.957 4.821 1.957 4.821 mp_waitany 11836 13.9 2.513 4.677 2.513 4.677 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.546 4.674 mp_sum_l 7930 13.1 3.293 4.541 3.293 4.541 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.417 4.213 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.143 4.169 rs_pw_transfer_RS2PW_140 140 11.5 0.335 0.355 2.008 4.106 mp_alltoall_i22 718 14.1 2.005 3.951 2.005 3.951 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.803 3.805 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=188.664000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=889.000000, yerr=8.463827 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.174520E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58281. MP_Allreduce 10990 1091. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.077 210.084 210.087 qs_mol_dyn_low 1 2.0 0.003 0.003 209.652 209.661 qs_forces 11 3.9 0.005 0.005 209.513 209.521 qs_energies 11 4.9 0.002 0.007 202.107 202.117 scf_env_do_scf 11 5.9 0.001 0.002 184.650 184.657 velocity_verlet 10 3.0 0.001 0.001 139.368 139.371 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 130.890 130.892 qs_scf_new_mos 116 7.6 0.001 0.001 90.499 90.727 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.498 90.726 ot_scf_mini 116 9.6 0.003 0.004 85.822 86.098 dbcsr_multiply_generic 2485 12.5 0.185 0.193 83.087 83.943 multiply_cannon 2485 13.5 0.548 0.583 55.603 58.946 multiply_cannon_loop 2485 14.5 1.164 1.194 51.442 54.068 init_scf_loop 11 6.9 0.001 0.005 53.611 53.612 prepare_preconditioner 11 7.9 0.000 0.000 49.293 49.323 make_preconditioner 11 8.9 0.000 0.001 49.293 49.323 make_full_inverse_cholesky 11 9.9 0.000 0.000 42.800 47.880 ot_mini 116 10.6 0.001 0.001 45.190 45.490 rebuild_ks_matrix 127 8.3 0.001 0.001 31.572 31.804 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 31.571 31.804 multiply_cannon_multrec 29820 15.5 13.991 19.659 25.840 30.943 mp_waitall_1 146592 16.7 20.384 29.982 20.384 29.982 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.470 28.679 qs_ot_get_p 127 10.4 0.001 0.001 26.439 26.755 qs_ot_get_derivative 116 11.6 0.002 0.002 25.540 25.821 make_m2s 4970 13.5 0.095 0.098 22.194 22.893 make_images 4970 14.5 1.922 2.149 21.888 22.590 qs_ot_p2m_diag 82 11.4 0.340 0.386 21.701 21.776 cp_fm_cholesky_invert 11 10.9 20.737 20.752 20.737 20.752 cp_dbcsr_syevd 82 12.4 0.005 0.005 20.104 20.107 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.961 19.509 apply_single 127 13.6 0.001 0.001 18.960 19.509 ot_diis_step 116 11.6 0.017 0.018 19.475 19.476 cp_fm_upper_to_full 104 14.8 11.578 17.089 11.578 17.089 multiply_cannon_metrocomm3 29820 15.5 0.047 0.049 6.908 16.817 cp_fm_diag_elpa 82 13.4 0.001 0.001 16.315 16.324 cp_fm_diag_elpa_base 82 14.4 15.269 15.631 16.307 16.317 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.116 16.152 calculate_rho_elec 127 8.7 0.172 0.187 16.115 16.152 sum_up_and_integrate 127 10.3 0.139 0.149 16.041 16.069 integrate_v_rspace 127 11.3 0.004 0.004 15.902 15.934 make_images_data 4970 15.5 0.062 0.068 12.228 13.757 dbcsr_complete_redistribute 393 12.7 1.496 1.640 9.501 13.346 multiply_cannon_sync_h2d 29820 15.5 11.532 12.487 11.532 12.487 hybrid_alltoall_any 5155 16.4 0.515 2.144 10.589 12.393 dbcsr_mm_accdrv_process 61748 16.2 7.318 8.051 11.435 11.923 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.914 11.764 init_scf_run 11 5.9 0.000 0.001 11.432 11.433 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.431 11.433 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.893 11.096 pw_transfer 1535 11.6 0.086 0.098 10.156 10.255 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.470 10.221 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.932 10.036 cp_fm_cholesky_decompose 22 10.9 9.825 9.955 9.825 9.955 density_rs2pw 127 9.7 0.006 0.006 8.335 9.631 mp_alltoall_i22 712 14.1 5.779 9.585 5.779 9.585 fft_wrap_pw1pw2_140 519 13.2 1.540 1.580 8.500 8.613 wfi_extrapolate 11 7.9 0.001 0.001 8.271 8.271 grid_integrate_task_list 127 12.3 7.432 7.942 7.432 7.942 rs_pw_transfer 1038 11.9 0.013 0.014 6.366 7.682 multiply_cannon_metrocomm4 24850 15.5 0.083 0.095 2.734 7.350 mp_irecv_dv 75445 16.2 2.586 7.077 2.586 7.077 fft3d_ps 1281 14.7 2.816 2.915 6.883 6.943 mp_alltoall_d11v 2401 14.1 5.718 6.486 5.718 6.486 calculate_dm_sparse 127 9.5 0.001 0.001 6.375 6.481 potential_pw2rs 127 12.3 0.022 0.023 5.762 5.799 grid_collocate_task_list 127 9.7 5.037 5.754 5.037 5.754 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.593 5.639 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.869 4.944 mp_allgather_i34 2485 14.5 2.278 4.681 2.278 4.681 mp_sum_l 7804 13.0 3.392 4.600 3.392 4.600 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.542 4.592 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.415 4.473 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.440 4.442 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=210.087000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.545455, yerr=27.420509 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 1.533034E+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 3997 58279. MP_Allreduce 10990 1175. MP_Sync 86 MP_Alltoall 1700 18828148. 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 0.016 0.034 197.128 197.129 qs_mol_dyn_low 1 2.0 0.003 0.003 196.711 196.723 qs_forces 11 3.9 0.004 0.004 196.601 196.604 qs_energies 11 4.9 0.001 0.001 188.772 188.778 scf_env_do_scf 11 5.9 0.001 0.001 170.432 170.436 velocity_verlet 10 3.0 0.001 0.001 129.162 129.167 scf_env_do_scf_inner_loop 116 6.6 0.005 0.029 126.781 126.782 qs_scf_new_mos 116 7.6 0.001 0.001 85.628 85.801 qs_scf_loop_do_ot 116 8.6 0.001 0.001 85.627 85.800 ot_scf_mini 116 9.6 0.003 0.004 80.935 80.995 dbcsr_multiply_generic 2485 12.5 0.179 0.189 78.392 78.704 multiply_cannon 2485 13.5 0.580 0.610 56.073 60.954 multiply_cannon_loop 2485 14.5 0.440 0.474 50.657 51.733 init_scf_loop 11 6.9 0.000 0.000 43.492 43.495 ot_mini 116 10.6 0.001 0.001 42.378 42.475 prepare_preconditioner 11 7.9 0.000 0.000 39.253 39.288 make_preconditioner 11 8.9 0.000 0.000 39.253 39.288 mp_waitall_1 124680 16.7 28.933 37.343 28.933 37.343 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.842 37.183 rebuild_ks_matrix 127 8.3 0.001 0.001 31.595 31.752 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 31.594 31.752 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.623 28.770 qs_ot_get_p 127 10.4 0.001 0.001 25.038 25.145 cp_fm_cholesky_invert 11 10.9 22.748 22.757 22.748 22.757 qs_ot_get_derivative 116 11.6 0.001 0.002 22.241 22.299 make_m2s 4970 13.5 0.066 0.071 18.046 20.935 multiply_cannon_multrec 9940 15.5 10.289 14.297 17.542 20.673 make_images 4970 14.5 2.293 2.779 17.742 20.632 qs_ot_p2m_diag 82 11.4 0.490 0.495 20.594 20.624 ot_diis_step 116 11.6 0.019 0.020 19.997 19.998 multiply_cannon_metrocomm3 9940 15.5 0.022 0.024 12.196 19.986 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.622 19.756 apply_single 127 13.6 0.001 0.001 19.621 19.755 cp_dbcsr_syevd 82 12.4 0.005 0.005 19.197 19.200 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.737 16.777 calculate_rho_elec 127 8.7 0.254 0.265 16.737 16.776 sum_up_and_integrate 127 10.3 0.180 0.190 16.295 16.340 integrate_v_rspace 127 11.3 0.004 0.004 16.115 16.167 cp_fm_diag_elpa 82 13.4 0.002 0.004 15.427 15.438 cp_fm_diag_elpa_base 82 14.4 15.116 15.252 15.415 15.427 make_images_data 4970 15.5 0.050 0.060 11.096 14.192 hybrid_alltoall_any 5155 16.4 0.816 3.605 10.704 13.430 multiply_cannon_sync_h2d 9940 15.5 11.455 12.002 11.455 12.002 init_scf_run 11 5.9 0.000 0.003 11.329 11.330 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.329 11.330 pw_transfer 1535 11.6 0.086 0.095 10.687 10.730 cp_fm_cholesky_decompose 22 10.9 10.390 10.515 10.390 10.515 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 10.464 10.508 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 5.842 9.245 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.175 9.218 fft_wrap_pw1pw2_140 519 13.2 1.892 1.927 9.002 9.042 density_rs2pw 127 9.7 0.006 0.006 8.112 8.982 mp_allgather_i34 2485 14.5 3.629 8.650 3.629 8.650 wfi_extrapolate 11 7.9 0.001 0.001 8.349 8.349 grid_integrate_task_list 127 12.3 7.668 8.216 7.668 8.216 dbcsr_mm_accdrv_process 20590 16.1 2.628 3.452 6.895 7.535 mp_alltoall_d11v 2401 14.1 6.196 7.388 6.196 7.388 fft3d_ps 1281 14.7 2.749 2.824 6.975 7.018 calculate_dm_sparse 127 9.5 0.001 0.001 6.378 6.494 rs_pw_transfer 1038 11.9 0.012 0.013 5.477 6.402 dbcsr_complete_redistribute 393 12.7 2.102 2.161 5.877 6.300 grid_collocate_task_list 127 9.7 5.357 6.039 5.357 6.039 potential_pw2rs 127 12.3 0.026 0.026 5.469 5.494 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.396 5.409 qs_energies_init_hamiltonians 11 5.9 0.004 0.007 5.328 5.329 multiply_cannon_metrocomm4 7455 15.5 0.024 0.027 1.877 4.342 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.883 4.342 mp_irecv_dv 28618 15.9 1.842 4.275 1.842 4.275 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.214 4.252 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.100 4.202 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.832 3.955 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.933 3.945 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=197.129000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1438.181818, yerr=55.407282 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/20/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 11.696233E+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 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 2.971660E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+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 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350154512 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 59285. MP_Allreduce 10977 1514. MP_Sync 87 MP_Alltoall 1712 36974159. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.041 303.554 303.556 qs_mol_dyn_low 1 2.0 0.003 0.003 302.810 302.816 qs_forces 11 3.9 0.005 0.006 302.192 302.197 qs_energies 11 4.9 0.001 0.001 292.874 292.881 scf_env_do_scf 11 5.9 0.001 0.001 270.002 270.018 velocity_verlet 10 3.0 0.001 0.001 217.884 217.954 scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 143.607 143.608 init_scf_loop 11 6.9 0.000 0.000 126.134 126.136 prepare_preconditioner 11 7.9 0.000 0.000 120.500 120.536 make_preconditioner 11 8.9 0.000 0.000 120.500 120.536 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.314 117.630 qs_scf_new_mos 117 7.6 0.001 0.001 92.499 92.665 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.498 92.664 ot_scf_mini 117 9.6 0.004 0.004 87.593 87.707 dbcsr_multiply_generic 2507 12.6 0.211 0.223 85.679 86.604 cp_fm_upper_to_full 105 14.8 52.731 75.894 52.731 75.894 multiply_cannon 2507 13.6 0.702 0.737 60.108 61.118 multiply_cannon_loop 2507 14.6 0.467 0.474 56.271 58.395 ot_mini 117 10.6 0.001 0.001 45.808 45.950 dbcsr_complete_redistribute 395 12.7 4.005 4.052 29.870 43.079 copy_fm_to_dbcsr 209 11.7 0.002 0.002 26.485 39.690 rebuild_ks_matrix 128 8.3 0.001 0.001 39.129 39.299 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 39.129 39.298 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.141 37.221 qs_ks_update_qs_env 128 7.6 0.001 0.001 36.177 36.329 mp_alltoall_i22 716 14.1 21.946 35.036 21.946 35.036 mp_waitall_1 103674 16.8 29.820 34.485 29.820 34.485 cp_fm_cholesky_invert 11 10.9 34.170 34.177 34.170 34.177 qs_ot_get_p 128 10.4 0.001 0.001 26.051 26.178 qs_ot_get_derivative 117 11.6 0.002 0.002 24.628 24.736 qs_ot_p2m_diag 83 11.4 0.879 0.884 21.848 21.878 make_m2s 5014 13.6 0.076 0.079 20.647 21.723 multiply_cannon_metrocomm3 10028 15.6 0.023 0.024 19.720 21.674 make_images 5014 14.6 3.769 3.962 20.168 21.247 ot_diis_step 117 11.6 0.022 0.023 21.125 21.126 qs_rho_update_rho_low 128 7.7 0.001 0.001 20.633 20.656 calculate_rho_elec 128 8.7 0.481 0.482 20.632 20.655 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.194 20.615 apply_single 128 13.6 0.001 0.001 20.194 20.614 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.093 20.095 sum_up_and_integrate 128 10.3 0.321 0.324 19.710 19.789 integrate_v_rspace 128 11.3 0.004 0.004 19.388 19.468 multiply_cannon_multrec 10028 15.6 10.482 12.213 18.258 18.418 cp_fm_diag_elpa 83 13.4 0.002 0.003 16.862 16.863 cp_fm_diag_elpa_base 83 14.4 12.472 14.106 16.855 16.856 multiply_cannon_sync_h2d 10028 15.6 15.661 15.674 15.661 15.674 hybrid_alltoall_any 5200 16.5 1.299 3.032 11.387 13.457 make_images_data 5014 15.6 0.059 0.063 11.244 13.222 init_scf_run 11 5.9 0.000 0.001 12.778 12.779 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.778 12.778 pw_transfer 1547 11.6 0.093 0.094 11.584 11.597 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 11.350 11.361 fft_wrap_pw1pw2_140 523 13.2 3.077 3.099 10.049 10.065 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.708 9.800 dbcsr_mm_accdrv_process 20762 16.1 3.885 5.588 7.538 9.411 mp_alltoall_d11v 2415 14.1 8.455 9.390 8.455 9.390 cp_fm_cholesky_decompose 22 10.9 9.182 9.210 9.182 9.210 wfi_extrapolate 11 7.9 0.001 0.001 9.174 9.175 grid_integrate_task_list 128 12.3 8.567 8.737 8.567 8.737 density_rs2pw 128 9.7 0.006 0.006 8.084 8.220 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.085 8.086 calculate_dm_sparse 128 9.5 0.001 0.001 7.070 7.141 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.527 6.616 fft3d_ps 1291 14.7 2.841 2.854 6.425 6.462 grid_collocate_task_list 128 9.7 6.358 6.393 6.358 6.393 rs_scatter_matrices 139 9.7 3.720 4.724 6.152 6.390 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.093 6.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=303.556000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2629.181818, yerr=179.485537 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 1.261826E+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 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 0.023 0.067 89.583 89.594 qs_energies 1 2.0 0.000 0.000 89.022 89.033 ls_scf 1 3.0 0.000 0.000 88.106 88.118 dbcsr_multiply_generic 111 6.7 0.015 0.018 77.000 77.214 multiply_cannon 111 7.7 0.017 0.020 59.209 61.075 multiply_cannon_loop 111 8.7 0.206 0.223 55.784 57.953 ls_scf_main 1 4.0 0.000 0.000 52.393 52.405 density_matrix_trs4 2 5.0 0.002 0.004 46.900 46.998 ls_scf_init_scf 1 4.0 0.000 0.000 32.683 32.683 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.591 31.650 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.327 29.346 mp_waitall_1 11031 10.9 23.453 29.086 23.453 29.086 multiply_cannon_multrec 2664 9.7 8.167 8.957 15.602 17.453 multiply_cannon_sync_h2d 2664 9.7 13.752 15.200 13.752 15.200 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 10.435 13.936 make_m2s 222 7.7 0.008 0.011 13.114 13.574 make_images 222 8.7 0.099 0.110 13.092 13.555 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.702 9.803 make_images_data 222 9.7 0.004 0.005 7.649 8.204 hybrid_alltoall_any 227 10.6 0.215 1.827 6.626 8.194 mp_sum_l 807 5.4 4.151 8.089 4.151 8.089 dbcsr_mm_accdrv_process 4760 10.4 0.516 0.639 7.050 8.061 dbcsr_mm_accdrv_process_sort 4760 11.4 6.334 7.285 6.334 7.285 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.358 6.866 calculate_norms 4752 9.8 5.528 6.219 5.528 6.219 compute_matrix_preconditioner 1 6.0 0.000 0.001 5.312 5.316 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.012 5.195 acc_transpose_blocks 2664 9.7 0.019 0.021 2.423 4.467 acc_transpose_blocks_kernels 2664 10.7 0.036 0.040 2.316 4.360 jit_kernel_transpose 1 13.0 2.280 4.324 2.280 4.324 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.052 3.724 mp_irecv_dv 6231 10.9 2.036 3.697 2.036 3.697 make_images_sizes 222 9.7 0.000 0.000 0.723 3.479 mp_alltoall_i44 222 10.7 0.723 3.479 0.723 3.479 arnoldi_extremal 4 6.8 0.000 0.000 3.264 3.292 arnoldi_normal_ev 4 7.8 0.001 0.002 3.264 3.292 build_subspace 16 8.4 0.009 0.012 3.168 3.169 ls_scf_post 1 4.0 0.000 0.000 3.031 3.044 ls_scf_store_result 1 5.0 0.000 0.000 2.860 2.892 dbcsr_special_finalize 555 9.7 0.005 0.006 2.391 2.791 dbcsr_merge_single_wm 555 10.7 0.469 0.582 2.383 2.782 make_images_pack 222 9.7 2.204 2.627 2.206 2.628 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.337 2.572 dbcsr_sort_data 658 11.4 2.172 2.552 2.172 2.552 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.458 2.069 2.460 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.277 2.366 buffer_matrices_ensure_size 222 8.7 1.769 2.078 1.769 2.078 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=89.594000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1133.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 2.104611E+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 0.065 0.081 91.220 91.224 qs_energies 1 2.0 0.000 0.000 90.227 90.231 ls_scf 1 3.0 0.000 0.000 88.911 88.915 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.960 75.301 multiply_cannon 111 7.7 0.028 0.043 53.188 56.414 ls_scf_main 1 4.0 0.000 0.000 54.746 54.750 multiply_cannon_loop 111 8.7 0.115 0.122 49.945 52.550 density_matrix_trs4 2 5.0 0.002 0.003 49.106 49.268 ls_scf_init_scf 1 4.0 0.000 0.000 30.653 30.654 mp_waitall_1 9105 10.9 20.990 29.867 20.990 29.867 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.450 29.555 multiply_cannon_multrec 1332 9.7 13.193 16.820 22.538 27.388 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.029 27.046 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.643 20.685 make_m2s 222 7.7 0.006 0.007 15.334 16.032 make_images 222 8.7 1.578 1.957 15.304 16.004 dbcsr_mm_accdrv_process 4041 10.4 0.282 0.463 8.945 10.586 dbcsr_mm_accdrv_process_sort 4041 11.4 8.531 10.123 8.531 10.123 make_images_data 222 9.7 0.004 0.004 8.790 9.759 hybrid_alltoall_any 227 10.6 0.521 2.481 8.247 9.133 mp_sum_l 807 5.4 5.165 8.000 5.165 8.000 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.207 7.465 mp_irecv_dv 3311 11.0 3.188 7.395 3.188 7.395 calculate_norms 2376 9.8 5.995 6.856 5.995 6.856 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.973 6.298 multiply_cannon_sync_h2d 1332 9.7 4.789 5.896 4.789 5.896 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.967 5.158 arnoldi_extremal 4 6.8 0.000 0.000 4.657 4.681 arnoldi_normal_ev 4 7.8 0.001 0.005 4.657 4.680 build_subspace 16 8.4 0.014 0.021 4.399 4.402 ls_scf_post 1 4.0 0.000 0.000 3.512 3.517 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.127 3.360 ls_scf_store_result 1 5.0 0.000 0.000 3.219 3.336 dbcsr_matrix_vector_mult_local 304 10.0 2.746 3.230 2.748 3.231 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.188 2.779 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.575 2.663 mp_allgather_i34 111 8.7 0.945 2.410 0.945 2.410 make_images_pack 222 9.7 2.026 2.371 2.028 2.373 dbcsr_sort_data 436 11.2 1.859 2.110 1.859 2.110 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.865 1.867 rebuild_ks_matrix 3 7.3 0.000 0.000 1.852 1.854 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.008 1.852 1.854 dbcsr_data_new 4174 10.1 1.611 1.828 1.611 1.828 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.224000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 2.744476E+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 0.033 0.052 94.473 94.475 qs_energies 1 2.0 0.000 0.000 93.856 93.860 ls_scf 1 3.0 0.000 0.000 92.414 92.419 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.223 77.570 ls_scf_main 1 4.0 0.000 0.000 58.081 58.085 multiply_cannon 111 7.7 0.037 0.071 53.263 56.920 multiply_cannon_loop 111 8.7 0.100 0.105 49.755 54.088 density_matrix_trs4 2 5.0 0.002 0.004 52.179 52.314 mp_waitall_1 7281 11.0 24.324 34.463 24.324 34.463 ls_scf_init_scf 1 4.0 0.000 0.000 30.807 30.809 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.610 29.701 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.191 27.205 multiply_cannon_multrec 888 9.7 12.505 15.350 21.120 24.587 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.312 23.743 make_m2s 222 7.7 0.006 0.007 17.090 18.347 make_images 222 8.7 1.975 2.318 17.052 18.306 hybrid_alltoall_any 227 10.6 0.621 2.867 9.447 10.926 make_images_data 222 9.7 0.003 0.004 9.780 10.794 mp_sum_l 807 5.4 5.329 9.408 5.329 9.408 dbcsr_mm_accdrv_process 3754 10.4 0.240 0.410 8.157 9.397 dbcsr_mm_accdrv_process_sort 3754 11.4 7.787 8.987 7.787 8.987 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.856 7.748 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.076 7.456 multiply_cannon_sync_h2d 888 9.7 6.057 7.277 6.057 7.277 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.488 7.169 mp_irecv_dv 2335 11.1 2.472 7.106 2.472 7.106 arnoldi_extremal 4 6.8 0.000 0.000 5.062 5.077 arnoldi_normal_ev 4 7.8 0.001 0.005 5.062 5.077 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.870 5.060 build_subspace 16 8.4 0.014 0.020 4.760 4.766 calculate_norms 1584 9.8 4.307 4.736 4.307 4.736 mp_allgather_i34 111 8.7 1.352 3.828 1.352 3.828 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.427 3.765 dbcsr_matrix_vector_mult_local 304 10.0 3.025 3.601 3.027 3.603 ls_scf_post 1 4.0 0.000 0.000 3.527 3.532 ls_scf_store_result 1 5.0 0.000 0.000 3.276 3.355 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.825 2.934 make_images_sizes 222 9.7 0.000 0.000 0.945 2.252 mp_alltoall_i44 222 10.7 0.945 2.252 0.945 2.252 dbcsr_sort_data 325 11.1 1.909 2.146 1.909 2.146 make_images_pack 222 9.7 1.818 2.095 1.820 2.098 dbcsr_data_release 9322 10.9 1.290 2.000 1.290 2.000 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.905 1.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.475000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2166.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 3.336405E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.070 100.769 100.770 qs_energies 1 2.0 0.000 0.000 100.077 100.082 ls_scf 1 3.0 0.000 0.000 98.427 98.434 dbcsr_multiply_generic 111 6.7 0.017 0.017 82.153 82.426 multiply_cannon 111 7.7 0.046 0.159 55.425 59.307 ls_scf_main 1 4.0 0.000 0.000 58.862 58.863 multiply_cannon_loop 111 8.7 0.113 0.125 50.416 53.311 density_matrix_trs4 2 5.0 0.002 0.003 52.779 52.891 ls_scf_init_scf 1 4.0 0.000 0.000 36.322 36.323 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.081 35.141 mp_waitall_1 6369 11.0 23.471 33.747 23.471 33.747 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 32.571 32.584 multiply_cannon_multrec 1332 9.7 14.142 16.911 22.102 24.951 make_m2s 222 7.7 0.006 0.007 21.207 22.624 make_images 222 8.7 3.138 3.608 21.156 22.577 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.947 19.874 make_images_data 222 9.7 0.004 0.004 11.859 13.463 hybrid_alltoall_any 227 10.6 0.794 3.699 11.277 12.956 dbcsr_mm_accdrv_process 3641 10.4 0.212 0.402 7.594 9.112 dbcsr_mm_accdrv_process_sort 3641 11.4 7.220 8.696 7.220 8.696 mp_sum_l 807 5.4 3.937 6.694 3.937 6.694 multiply_cannon_sync_h2d 1332 9.7 5.523 6.302 5.523 6.302 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.104 6.098 mp_irecv_dv 3229 10.9 2.081 6.019 2.081 6.019 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.017 5.244 arnoldi_extremal 4 6.8 0.000 0.000 5.198 5.214 arnoldi_normal_ev 4 7.8 0.001 0.005 5.198 5.214 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.495 5.026 build_subspace 16 8.4 0.014 0.021 4.858 4.866 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.508 4.679 calculate_norms 2376 9.8 4.207 4.579 4.207 4.579 compute_matrix_preconditioner 1 6.0 0.001 0.001 4.442 4.447 mp_allgather_i34 111 8.7 2.131 4.431 2.131 4.431 acc_transpose_blocks 1332 9.7 0.007 0.008 3.306 3.950 acc_transpose_blocks_kernels 1332 10.7 0.016 0.017 3.247 3.889 jit_kernel_transpose 1 13.0 3.231 3.873 3.231 3.873 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.577 3.873 dbcsr_matrix_vector_mult_local 304 10.0 3.188 3.692 3.190 3.694 dbcsr_sort_data 658 11.4 3.081 3.411 3.081 3.411 ls_scf_post 1 4.0 0.000 0.000 3.243 3.249 dbcsr_special_finalize 555 9.7 0.006 0.007 2.824 3.212 dbcsr_merge_single_wm 555 10.7 0.536 0.665 2.815 3.203 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.003 3.058 ls_scf_store_result 1 5.0 0.000 0.000 2.975 3.045 dbcsr_data_release 10477 10.7 1.589 2.419 1.589 2.419 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=100.770000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2704.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 4.729401E+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 0.038 0.056 99.119 99.120 qs_energies 1 2.0 0.000 0.000 98.340 98.345 ls_scf 1 3.0 0.000 0.000 96.411 96.421 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.787 77.983 ls_scf_main 1 4.0 0.000 0.000 62.079 62.080 multiply_cannon 111 7.7 0.086 0.191 55.257 60.403 density_matrix_trs4 2 5.0 0.002 0.003 54.912 54.997 multiply_cannon_loop 111 8.7 0.069 0.076 50.689 52.135 mp_waitall_1 5436 11.0 26.240 31.937 26.240 31.937 ls_scf_init_scf 1 4.0 0.000 0.000 30.712 30.717 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.461 29.504 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.288 27.298 multiply_cannon_multrec 444 9.7 14.037 16.927 21.166 23.235 make_m2s 222 7.7 0.004 0.005 17.721 20.279 make_images 222 8.7 3.727 4.425 17.660 20.220 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.919 16.048 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.208 15.482 make_images_data 222 9.7 0.003 0.004 9.908 12.426 hybrid_alltoall_any 227 10.6 0.788 3.781 9.707 12.255 multiply_cannon_sync_h2d 444 9.7 6.562 8.085 6.562 8.085 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.350 6.832 7.962 dbcsr_mm_accdrv_process_sort 3003 11.4 6.517 7.623 6.517 7.623 mp_allgather_i34 111 8.7 2.810 6.996 2.810 6.996 arnoldi_extremal 4 6.8 0.000 0.000 5.955 5.966 arnoldi_normal_ev 4 7.8 0.001 0.004 5.955 5.966 build_subspace 16 8.4 0.015 0.020 5.553 5.563 mp_sum_l 807 5.4 2.856 4.999 2.856 4.999 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.583 4.756 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.217 4.388 dbcsr_matrix_vector_mult_local 304 10.0 3.704 4.172 3.706 4.174 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.648 3.922 mp_irecv_dv 1241 11.2 1.631 3.894 1.631 3.894 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.966 3.762 calculate_norms 792 9.8 3.550 3.690 3.550 3.690 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.562 3.660 ls_scf_post 1 4.0 0.000 0.000 3.620 3.624 make_images_sizes 222 9.7 0.000 0.000 1.164 3.602 mp_alltoall_i44 222 10.7 1.164 3.602 1.164 3.602 ls_scf_store_result 1 5.0 0.000 0.000 3.395 3.446 dbcsr_finalize 304 7.8 0.062 0.078 2.197 2.285 dbcsr_merge_all 275 8.9 0.473 0.524 2.049 2.121 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.090 2.092 rebuild_ks_matrix 3 7.3 0.000 0.000 2.058 2.060 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.058 2.060 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.120000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3680.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_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 8.763564E+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 0.075 0.096 112.263 112.264 qs_energies 1 2.0 0.000 0.000 110.660 110.675 ls_scf 1 3.0 0.000 0.000 107.749 107.763 dbcsr_multiply_generic 111 6.7 0.023 0.027 80.759 80.871 ls_scf_main 1 4.0 0.000 0.000 66.544 66.545 density_matrix_trs4 2 5.0 0.002 0.004 57.272 57.332 multiply_cannon 111 7.7 0.131 0.190 52.946 54.511 multiply_cannon_loop 111 8.7 0.067 0.069 49.407 50.370 ls_scf_init_scf 1 4.0 0.000 0.000 37.506 37.507 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.949 35.962 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 33.124 33.136 mp_waitall_1 4527 11.1 23.083 26.664 23.083 26.664 make_m2s 222 7.7 0.005 0.005 24.152 25.086 make_images 222 8.7 4.597 4.970 24.046 24.978 multiply_cannon_multrec 444 9.7 17.800 18.521 22.455 22.963 hybrid_alltoall_any 227 10.6 1.662 3.631 13.008 16.011 make_images_data 222 9.7 0.003 0.003 13.333 15.759 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.170 14.200 multiply_cannon_sync_h2d 444 9.7 8.852 8.898 8.852 8.898 arnoldi_extremal 4 6.8 0.000 0.000 7.814 7.862 arnoldi_normal_ev 4 7.8 0.002 0.008 7.814 7.862 build_subspace 16 8.4 0.026 0.036 6.982 6.996 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.584 5.737 dbcsr_matrix_vector_mult_local 304 10.0 5.041 5.348 5.044 5.351 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.084 5.326 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.166 5.255 dbcsr_mm_accdrv_process 1814 10.4 0.208 0.323 4.490 4.621 dbcsr_mm_accdrv_process_sort 1814 11.4 4.191 4.324 4.191 4.324 compute_matrix_preconditioner 1 6.0 0.002 0.002 3.939 3.950 make_images_sizes 222 9.7 0.000 0.000 1.477 3.752 mp_alltoall_i44 222 10.7 1.477 3.751 1.477 3.751 ls_scf_post 1 4.0 0.000 0.000 3.699 3.712 ls_scf_store_result 1 5.0 0.000 0.000 3.448 3.456 mp_allgather_i34 111 8.7 1.055 3.399 1.055 3.399 calculate_norms 792 9.8 3.240 3.282 3.240 3.282 dbcsr_finalize 304 7.8 0.082 0.090 3.090 3.165 dbcsr_merge_all 275 8.9 0.891 0.913 2.876 2.945 dbcsr_complete_redistribute 5 7.6 1.432 1.468 2.781 2.894 qs_energies_init_hamiltonians 1 3.0 0.009 0.015 2.881 2.881 dbcsr_data_release 12724 10.6 2.331 2.854 2.331 2.854 acc_transpose_blocks 444 9.7 0.002 0.002 2.499 2.852 acc_transpose_blocks_kernels 444 10.7 0.005 0.005 2.464 2.818 jit_kernel_transpose 1 13.0 2.459 2.813 2.459 2.813 matrix_ls_to_qs 2 6.0 0.000 0.000 2.429 2.548 dbcsr_sort_data 325 11.1 2.443 2.505 2.443 2.505 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.474 2.476 rebuild_ks_matrix 3 7.3 0.000 0.000 2.408 2.410 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.408 2.410 mp_sum_l 807 5.4 1.328 2.333 1.328 2.333 dbcsr_new_transposed 4 7.5 0.243 0.251 2.281 2.290 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=112.264000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6811.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/37c9bd6e13b0db305386c44a42bae51c8bc4dd64_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 590.434304E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 1156079954. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.195 281.404 281.432 qs_mol_dyn_low 1 2.0 0.003 0.009 280.313 280.332 qs_forces 5 3.8 0.005 0.024 280.193 280.198 qs_energies 5 4.8 0.002 0.035 276.599 276.619 scf_env_do_scf 5 5.8 0.001 0.024 259.848 259.851 scf_env_do_scf_inner_loop 105 6.6 0.003 0.009 223.192 223.194 qs_scf_new_mos 105 7.6 0.001 0.002 173.312 173.587 qs_scf_loop_do_ot 105 8.6 0.001 0.002 173.312 173.586 ot_scf_mini 105 9.6 0.004 0.049 163.216 163.436 dbcsr_multiply_generic 1445 12.2 0.125 0.135 137.716 138.794 velocity_verlet 4 3.0 0.001 0.012 118.899 118.900 multiply_cannon 1445 13.2 0.278 0.302 116.055 118.874 multiply_cannon_loop 1445 14.2 2.364 2.487 113.367 116.092 qs_ot_get_p 112 10.4 0.001 0.001 70.236 70.571 ot_mini 105 10.6 0.001 0.032 62.392 62.537 qs_ot_p2m_diag 40 11.0 0.020 0.033 58.143 58.219 cp_dbcsr_syevd 40 12.0 0.002 0.004 54.821 54.824 cp_fm_syevd 40 13.0 0.001 0.002 48.570 48.716 mp_waitall_1 488190 16.1 38.239 48.496 38.239 48.496 multiply_cannon_multrec 69360 15.2 31.489 36.662 39.328 45.066 cp_fm_redistribute_end 40 14.0 21.568 42.991 21.577 42.994 cp_fm_syevd_base 40 14.0 21.403 42.833 21.403 42.833 qs_ot_get_derivative 55 11.6 0.001 0.010 40.645 40.852 multiply_cannon_metrocomm3 69360 15.2 0.190 0.198 25.905 37.963 init_scf_loop 7 6.6 0.000 0.006 36.606 36.610 multiply_cannon_sync_h2d 69360 15.2 30.154 34.836 30.154 34.836 rebuild_ks_matrix 110 8.4 0.000 0.000 33.292 33.496 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.019 33.292 33.496 prepare_preconditioner 7 7.6 0.000 0.001 30.896 30.933 make_preconditioner 7 8.6 0.000 0.002 30.896 30.933 qs_ks_update_qs_env 112 7.6 0.001 0.001 30.485 30.670 qs_rho_update_rho_low 110 7.6 0.001 0.002 23.730 24.090 calculate_rho_elec 110 8.6 0.030 0.033 23.729 24.089 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.049 23.289 apply_single 62 13.6 0.000 0.000 23.049 23.289 ot_new_cg_direction 55 11.6 0.001 0.004 21.029 21.031 rs_pw_transfer 690 11.5 0.011 0.013 19.207 20.598 make_full_inverse_cholesky 7 9.6 0.000 0.001 20.460 20.537 density_rs2pw 110 9.6 0.006 0.014 17.281 18.663 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.243 15.471 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.554 14.709 pw_transfer 1645 12.4 0.085 0.109 13.910 14.224 cp_fm_cholesky_invert 7 10.6 14.108 14.129 14.108 14.129 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 13.765 14.084 init_scf_run 5 5.8 0.000 0.001 13.839 13.841 scf_env_initial_rho_setup 5 6.8 0.001 0.003 13.839 13.841 mp_sum_l 4684 12.4 12.540 13.233 12.540 13.233 sum_up_and_integrate 60 10.3 0.028 0.033 11.917 11.930 integrate_v_rspace 60 11.3 0.002 0.003 11.889 11.903 calculate_dm_sparse 110 9.5 0.000 0.001 11.699 11.840 fft_wrap_pw1pw2_240 915 15.0 1.226 1.316 11.424 11.688 qs_vxc_create 110 10.4 0.003 0.021 11.214 11.281 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.109 11.196 check_diag 80 13.5 8.597 8.858 10.964 11.113 make_full_single_inverse 7 9.6 0.019 0.674 10.040 10.078 fft3d_pb 915 16.0 2.381 2.668 9.452 9.880 multiply_cannon_metrocomm1 69360 15.2 0.090 0.097 5.105 9.592 make_m2s 2890 13.2 0.075 0.082 8.731 9.343 make_images 2890 14.2 0.244 0.263 8.629 9.240 dbcsr_mm_accdrv_process 154766 15.8 4.007 4.168 7.711 8.829 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 8.741 8.757 calculate_first_density_matrix 1 7.0 0.000 0.005 8.348 8.367 acc_transpose_blocks 69360 15.2 0.361 0.383 7.691 8.212 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 8.089 8.149 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 7.705 7.960 potential_pw2rs 60 12.3 0.003 0.003 7.763 7.799 xc_vxc_pw_create 60 11.3 0.039 0.050 7.609 7.675 mp_alltoall_z22v 2340 17.7 6.573 7.062 6.573 7.062 rs_pw_transfer_RS2PW_30 110 11.6 1.583 1.665 6.751 7.009 xc_pw_derive 510 13.4 0.006 0.007 6.870 6.944 mp_sendrecv_dv 168740 12.6 6.453 6.611 6.453 6.611 acc_transpose_blocks_kernels 69360 16.2 0.851 0.903 5.820 6.263 mp_waitany 7680 13.5 4.720 6.016 4.720 6.016 cp_fm_cholesky_decompose 14 10.2 5.755 5.763 5.755 5.763 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=281.432000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.200000, yerr=3.429286 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 37c9bd6e13b0db305386c44a42bae51c8bc4dd64 Summary: empty Status: OK