=== 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: 1ed42ca0d557d7afcb75616fb795939b0a2cd730 ################# 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 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (12.01.2023) # # \ 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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/01 job id: 44455698 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/02 job id: 44455700 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/03 job id: 44455703 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/04 job id: 44455704 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/05 job id: 44455706 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/06 job id: 44455707 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/07 job id: 44455709 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/08 job id: 44455711 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/09 job id: 44455713 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/10 job id: 44455714 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/11 job id: 44455715 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/12 job id: 44455716 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/13 job id: 44455717 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/14 job id: 44455718 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/15 job id: 44455719 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/16 job id: 44455720 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/17 job id: 44455721 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/18 job id: 44455722 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/19 job id: 44455723 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/20 job id: 44455725 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/21 job id: 44455726 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/22 job id: 44455727 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/23 job id: 44455728 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/24 job id: 44455729 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/25 job id: 44455731 --- 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/26 job id: 44455732 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 0.021 0.037 136.145 136.146 farming_run 1 2.0 135.565 135.566 136.115 136.119 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.463763E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.025 115.309 115.309 qs_energies 1 2.0 0.000 0.000 115.071 115.072 mp2_main 1 3.0 0.000 0.000 113.091 113.093 mp2_gpw_main 1 4.0 0.038 0.045 112.238 112.240 mp2_ri_gpw_compute_in 1 5.0 0.180 0.194 93.622 93.677 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.411 55.466 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.171 41.714 46.623 get_2c_integrals 1 6.0 0.001 0.015 37.481 38.017 integrate_v_rspace 273 8.0 0.437 0.450 25.072 29.723 pw_transfer 6555 10.6 0.373 0.381 27.362 27.789 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.034 26.337 grid_integrate_task_list 273 9.0 20.888 25.986 20.888 25.986 fft_wrap_pw1pw2_100 2178 12.4 1.181 1.304 23.557 23.881 compute_2c_integrals 1 7.0 0.008 0.009 19.557 19.557 compute_2c_integrals_loop_lm 1 8.0 0.020 0.021 18.887 19.184 mp2_eri_2c_integrate_gpw 1 9.0 2.378 2.422 18.867 19.163 rpa_ri_compute_en 1 5.0 0.001 0.002 18.492 18.542 cp_fm_cholesky_decompose 12 8.2 17.943 18.467 17.943 18.467 cholesky_decomp 1 7.0 0.000 0.000 16.767 17.287 fft3d_s 5443 13.4 16.112 16.260 16.134 16.284 ao_to_mo_and_store_B_mult_1 272 7.0 10.855 15.583 10.855 15.583 calculate_wavefunction 272 8.0 5.441 5.514 12.565 13.229 rpa_num_int 1 6.0 0.000 0.001 10.584 10.584 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.564 10.570 calc_mat_Q 8 8.0 0.000 0.000 9.337 9.431 contract_S_to_Q 8 9.0 0.000 0.000 8.759 8.855 calc_potential_gpw 544 9.5 0.005 0.006 8.275 8.633 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.204 8.453 parallel_gemm_fm 14 9.1 0.000 0.000 8.344 8.426 parallel_gemm_fm_cosma 14 10.1 8.344 8.426 8.344 8.426 potential_pw2rs 545 10.0 0.107 0.109 7.651 8.330 create_integ_mat 1 6.0 0.022 0.027 7.756 7.756 collocate_single_gaussian 272 10.0 0.039 0.041 7.444 7.678 array2fm 1 7.0 0.000 0.000 6.655 7.256 pw_scatter_s 2720 13.7 4.456 4.571 4.456 4.571 pw_gather_s 2722 13.2 3.878 4.212 3.878 4.212 array2fm_buffer_send 1 8.0 2.988 3.163 2.988 3.163 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.237247, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2734.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 0.050 0.056 397.083 397.085 farming_run 1 2.0 396.219 396.224 397.017 397.032 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.221403E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 2403167. 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 0.014 0.051 209.480 209.481 qs_energies 1 2.0 0.000 0.000 209.228 209.235 scf_env_do_scf 1 3.0 0.000 0.000 106.500 106.500 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.605 105.613 rebuild_ks_matrix 4 6.0 0.000 0.000 105.604 105.612 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.064 105.604 105.612 hfx_ks_matrix 4 8.0 0.001 0.001 105.212 105.216 integrate_four_center 4 9.0 0.144 0.452 105.211 105.215 mp2_main 1 3.0 0.000 0.000 102.439 102.447 mp2_gpw_main 1 4.0 0.044 0.092 101.378 101.386 integrate_four_center_main 4 10.0 0.090 0.589 96.828 99.387 integrate_four_center_bin 265 11.0 96.738 99.349 96.738 99.349 init_scf_loop 1 4.0 0.000 0.000 92.299 92.299 mp2_ri_gpw_compute_in 1 5.0 0.066 0.081 74.934 75.977 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.490 55.521 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.158 42.037 47.285 integrate_v_rspace 95 8.0 0.398 0.576 28.419 33.501 pw_transfer 2240 10.6 0.143 0.165 29.878 30.277 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.892 29.270 grid_integrate_task_list 95 9.0 23.708 28.992 23.708 28.992 mp2_ri_gpw_compute_en 1 5.0 0.055 0.065 26.273 28.165 ao_to_mo_and_store_B_mult_1 91 7.0 10.764 27.716 10.764 27.716 fft_wrap_pw1pw2_100 730 12.4 1.265 1.404 26.594 27.018 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.850 1.902 24.587 24.597 get_2c_integrals 1 6.0 0.001 0.011 20.345 20.391 compute_2c_integrals 1 7.0 0.003 0.004 19.324 19.341 compute_2c_integrals_loop_lm 1 8.0 0.010 0.034 18.830 19.186 mp2_eri_2c_integrate_gpw 1 9.0 1.744 1.860 18.821 19.185 fft3d_s 1823 13.4 18.408 18.712 18.421 18.725 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.199 14.199 calculate_wavefunction 91 8.0 2.029 2.058 9.748 10.054 potential_pw2rs 186 10.0 0.034 0.035 8.605 9.239 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.591 8.738 9.039 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.220 8.596 local_gemm 172 8.0 8.181 8.468 8.181 8.468 collocate_single_gaussian 91 10.0 0.018 0.056 7.858 8.151 calc_potential_gpw 182 9.5 0.002 0.002 7.919 8.109 mp2_ri_gpw_compute_en_comm 22 7.0 0.506 0.526 7.612 7.941 mp_sync 38 10.4 3.046 6.460 3.046 6.460 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.412 6.342 6.412 mp_sendrecv_dm3 2068 8.0 5.627 5.969 5.627 5.969 pw_gather_s 912 13.2 4.888 5.362 4.888 5.362 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.370872, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1509.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.805184E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 578641. 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 0.012 0.028 54.011 54.012 qs_mol_dyn_low 1 2.0 0.004 0.004 53.724 53.733 qs_forces 11 3.9 0.002 0.002 53.662 53.662 qs_energies 11 4.9 0.002 0.002 52.173 52.185 scf_env_do_scf 11 5.9 0.000 0.001 45.826 45.826 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.631 43.631 dbcsr_multiply_generic 2286 12.5 0.094 0.097 34.534 35.016 qs_scf_new_mos 108 7.5 0.000 0.001 33.040 33.335 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.040 33.334 ot_scf_mini 108 9.5 0.002 0.002 31.334 31.547 multiply_cannon 2286 13.5 0.188 0.195 26.595 28.249 multiply_cannon_loop 2286 14.5 1.481 1.558 25.833 27.514 velocity_verlet 10 3.0 0.001 0.001 26.804 26.805 ot_mini 108 10.5 0.001 0.001 20.003 20.266 qs_ot_get_derivative 108 11.5 0.001 0.001 17.054 17.263 mp_waitall_1 245248 16.5 8.907 15.502 8.907 15.502 multiply_cannon_metrocomm3 54864 15.5 0.070 0.076 6.253 13.584 multiply_cannon_multrec 54864 15.5 4.198 6.458 7.815 11.427 rebuild_ks_matrix 119 8.3 0.000 0.000 8.146 8.281 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.145 8.281 multiply_cannon_sync_h2d 54864 15.5 5.850 7.647 5.850 7.647 mp_sum_l 7207 12.9 5.774 7.637 5.774 7.637 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.199 7.328 qs_ot_get_p 119 10.4 0.001 0.001 6.653 6.957 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.795 6.250 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.699 5.840 init_scf_run 11 5.9 0.000 0.001 5.119 5.119 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.119 5.119 dbcsr_mm_accdrv_process 76910 16.1 1.172 1.840 3.539 4.925 sum_up_and_integrate 119 10.3 0.013 0.015 4.699 4.706 integrate_v_rspace 119 11.3 0.002 0.002 4.686 4.695 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.461 4.627 calculate_rho_elec 119 8.7 0.011 0.017 4.461 4.626 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.741 3.787 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 1.905 3.412 calculate_dm_sparse 119 9.5 0.000 0.000 3.067 3.194 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.901 3.098 apply_single 119 13.6 0.000 0.000 2.901 3.098 rs_pw_transfer 974 11.9 0.011 0.012 2.896 3.030 jit_kernel_multiply 13 15.8 2.307 3.015 2.307 3.015 calculate_first_density_matrix 1 7.0 0.000 0.000 2.899 2.910 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.893 2.894 ot_diis_step 108 11.5 0.006 0.006 2.666 2.667 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.651 2.651 cp_fm_redistribute_end 50 14.0 2.410 2.626 2.415 2.628 density_rs2pw 119 9.7 0.004 0.005 2.432 2.579 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.563 2.565 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.495 2.554 cp_fm_diag_elpa_base 50 14.0 0.210 2.537 0.211 2.549 acc_transpose_blocks 54864 15.5 0.229 0.250 1.828 2.310 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.248 2.305 init_scf_loop 11 6.9 0.000 0.000 2.174 2.174 grid_integrate_task_list 119 12.3 2.031 2.155 2.031 2.155 wfi_extrapolate 11 7.9 0.001 0.001 2.151 2.151 pw_transfer 1439 11.6 0.053 0.059 2.009 2.080 potential_pw2rs 119 12.3 0.004 0.004 2.028 2.040 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.932 2.007 mp_sum_d 4129 12.0 1.299 1.911 1.299 1.911 make_m2s 4572 13.5 0.054 0.057 1.853 1.900 make_images 4572 14.5 0.132 0.138 1.770 1.816 fft3d_ps 1201 14.6 0.370 0.471 1.704 1.774 mp_alltoall_d11v 2130 13.8 1.394 1.625 1.394 1.625 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.529 1.556 fft_wrap_pw1pw2_140 487 13.2 0.081 0.094 1.455 1.531 grid_collocate_task_list 119 9.7 1.291 1.359 1.291 1.359 mp_waitany 12084 13.8 1.204 1.322 1.204 1.322 acc_transpose_blocks_kernels 54864 16.5 0.252 0.387 0.846 1.166 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.721 1.147 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.012000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.545455, yerr=0.655555 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.776256E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1031054. 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 0.048 0.116 40.945 40.962 qs_mol_dyn_low 1 2.0 0.003 0.005 40.473 40.481 qs_forces 11 3.9 0.002 0.006 40.120 40.121 qs_energies 11 4.9 0.002 0.007 38.388 38.392 scf_env_do_scf 11 5.9 0.001 0.002 32.918 32.919 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 30.235 30.235 dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.878 22.250 qs_scf_new_mos 108 7.5 0.001 0.001 20.600 20.845 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.599 20.845 ot_scf_mini 108 9.5 0.003 0.003 19.690 19.859 velocity_verlet 10 3.0 0.003 0.014 19.147 19.154 multiply_cannon 2286 13.5 0.209 0.218 16.570 18.270 multiply_cannon_loop 2286 14.5 0.901 0.972 15.397 16.898 ot_mini 108 10.5 0.001 0.001 12.134 12.366 mp_waitall_1 200699 16.5 5.864 11.097 5.864 11.097 qs_ot_get_derivative 108 11.5 0.001 0.001 9.643 9.820 multiply_cannon_metrocomm3 27432 15.5 0.070 0.073 4.241 9.761 multiply_cannon_multrec 27432 15.5 1.967 4.319 5.993 8.796 rebuild_ks_matrix 119 8.3 0.000 0.000 7.452 7.586 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 7.451 7.586 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.610 6.730 dbcsr_mm_accdrv_process 47894 16.0 2.993 5.036 3.956 5.844 qs_ot_get_p 119 10.4 0.001 0.001 4.621 4.852 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.693 4.582 sum_up_and_integrate 119 10.3 0.024 0.027 4.387 4.393 integrate_v_rspace 119 11.3 0.002 0.003 4.363 4.370 init_scf_run 11 5.9 0.000 0.001 4.183 4.183 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.183 4.183 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.100 4.176 apply_single 119 13.6 0.000 0.000 3.100 4.176 mp_sum_l 7207 12.9 2.290 4.152 2.290 4.152 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.088 4.119 calculate_rho_elec 119 8.7 0.021 0.024 4.087 4.118 rs_pw_transfer 974 11.9 0.010 0.011 2.953 3.381 qs_ot_p2m_diag 50 11.0 0.008 0.013 3.075 3.095 make_m2s 4572 13.5 0.052 0.054 2.653 2.903 density_rs2pw 119 9.7 0.004 0.004 2.420 2.862 multiply_cannon_sync_h2d 27432 15.5 2.191 2.827 2.191 2.827 make_images 4572 14.5 0.200 0.237 2.565 2.813 init_scf_loop 11 6.9 0.001 0.006 2.648 2.648 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.617 2.617 calculate_first_density_matrix 1 7.0 0.001 0.004 2.549 2.551 ot_diis_step 108 11.5 0.011 0.011 2.434 2.435 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.265 2.358 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.216 2.217 calculate_dm_sparse 119 9.5 0.000 0.000 2.126 2.202 cp_fm_redistribute_end 50 14.0 1.831 2.187 1.836 2.188 pw_transfer 1439 11.6 0.065 0.072 2.126 2.159 potential_pw2rs 119 12.3 0.006 0.006 2.116 2.126 cp_fm_diag_elpa_base 50 14.0 0.338 2.062 0.350 2.122 jit_kernel_multiply 10 16.0 0.911 2.111 0.911 2.111 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 2.034 2.070 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.017 2.020 grid_integrate_task_list 119 12.3 1.836 1.939 1.836 1.939 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.777 1.816 fft3d_ps 1201 14.6 0.514 0.570 1.735 1.767 prepare_preconditioner 11 7.9 0.000 0.000 1.706 1.732 make_preconditioner 11 8.9 0.000 0.001 1.706 1.732 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.591 1.651 make_images_data 4572 15.5 0.045 0.051 1.169 1.610 fft_wrap_pw1pw2_140 487 13.2 0.079 0.085 1.507 1.545 acc_transpose_blocks 27432 15.5 0.108 0.113 1.225 1.541 wfi_extrapolate 11 7.9 0.001 0.001 1.520 1.520 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.015 1.493 mp_alltoall_d11v 2130 13.8 1.243 1.475 1.243 1.475 mp_allgather_i34 2286 14.5 0.616 1.377 0.616 1.377 grid_collocate_task_list 119 9.7 1.231 1.362 1.231 1.362 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.335 1.343 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.199 1.247 mp_sum_d 4129 12.0 0.656 1.120 0.656 1.120 rs_pw_transfer_RS2PW_140 130 11.5 0.142 0.201 0.616 1.052 mp_waitany 5720 13.7 0.590 1.043 0.590 1.043 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.995 0.997 acc_transpose_blocks_kernels 27432 16.5 0.182 0.271 0.694 0.924 make_images_sizes 4572 15.5 0.005 0.005 0.671 0.923 mp_alltoall_i44 4572 16.5 0.666 0.919 0.666 0.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.904 0.917 mp_alltoall_z22v 1201 16.6 0.774 0.883 0.774 0.883 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.606 0.794 0.836 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.962000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.363636, yerr=1.366663 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 522.326016E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 2052685. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.097 32.729 32.731 qs_mol_dyn_low 1 2.0 0.003 0.005 32.235 32.242 qs_forces 11 3.9 0.002 0.004 32.176 32.177 qs_energies 11 4.9 0.002 0.004 30.579 30.583 scf_env_do_scf 11 5.9 0.011 0.044 25.582 25.582 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.978 22.978 dbcsr_multiply_generic 2286 12.5 0.093 0.095 16.291 16.372 velocity_verlet 10 3.0 0.001 0.002 15.288 15.289 qs_scf_new_mos 108 7.5 0.001 0.001 14.689 14.708 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.689 14.707 ot_scf_mini 108 9.5 0.002 0.003 13.967 13.979 multiply_cannon 2286 13.5 0.197 0.202 13.079 13.870 multiply_cannon_loop 2286 14.5 0.632 0.662 12.258 13.062 ot_mini 108 10.5 0.001 0.001 8.637 8.652 qs_ot_get_derivative 108 11.5 0.001 0.001 7.139 7.152 multiply_cannon_multrec 18288 15.5 1.905 2.871 6.713 7.006 rebuild_ks_matrix 119 8.3 0.000 0.000 6.468 6.485 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.467 6.485 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.702 5.718 dbcsr_mm_accdrv_process 38222 16.0 3.993 5.222 4.723 5.513 sum_up_and_integrate 119 10.3 0.031 0.032 4.007 4.021 integrate_v_rspace 119 11.3 0.003 0.003 3.975 3.989 mp_waitall_1 158411 16.6 2.657 3.845 2.657 3.845 init_scf_run 11 5.9 0.000 0.001 3.666 3.666 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.665 3.666 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.498 3.508 calculate_rho_elec 119 8.7 0.030 0.031 3.497 3.507 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.690 3.298 qs_ot_get_p 119 10.4 0.001 0.001 3.152 3.167 rs_pw_transfer 974 11.9 0.009 0.010 2.370 2.670 init_scf_loop 11 6.9 0.001 0.006 2.545 2.545 calculate_first_density_matrix 1 7.0 0.010 0.041 2.436 2.438 multiply_cannon_metrocomm3 18288 15.5 0.046 0.047 1.411 2.406 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.022 2.348 apply_single 119 13.6 0.000 0.000 2.022 2.348 density_rs2pw 119 9.7 0.004 0.004 2.009 2.260 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.106 2.111 pw_transfer 1439 11.6 0.066 0.072 1.960 1.969 make_m2s 4572 13.5 0.044 0.045 1.758 1.928 grid_integrate_task_list 119 12.3 1.821 1.901 1.821 1.901 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.866 1.878 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.844 1.845 make_images 4572 14.5 0.190 0.203 1.674 1.841 calculate_dm_sparse 119 9.5 0.000 0.000 1.823 1.838 potential_pw2rs 119 12.3 0.007 0.008 1.767 1.774 prepare_preconditioner 11 7.9 0.000 0.000 1.740 1.742 make_preconditioner 11 8.9 0.000 0.001 1.739 1.742 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.684 1.686 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.594 1.675 jit_kernel_multiply 9 16.0 0.679 1.655 0.679 1.655 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.629 1.630 cp_fm_redistribute_end 50 14.0 1.217 1.611 1.218 1.612 multiply_cannon_sync_h2d 18288 15.5 1.432 1.584 1.432 1.584 cp_fm_diag_elpa_base 50 14.0 0.378 1.537 0.392 1.574 fft3d_ps 1201 14.6 0.523 0.543 1.546 1.556 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.548 1.553 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.548 1.553 fft_wrap_pw1pw2_140 487 13.2 0.090 0.094 1.491 1.502 mp_sum_l 7207 12.9 1.107 1.477 1.107 1.477 ot_diis_step 108 11.5 0.011 0.011 1.476 1.476 grid_collocate_task_list 119 9.7 1.212 1.335 1.212 1.335 acc_transpose_blocks 18288 15.5 0.075 0.077 1.234 1.272 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.193 1.201 wfi_extrapolate 11 7.9 0.001 0.001 1.181 1.181 qs_energies_init_hamiltonians 11 5.9 0.004 0.018 1.102 1.104 multiply_cannon_metrocomm1 18288 15.5 0.029 0.031 0.441 1.053 make_images_data 4572 15.5 0.045 0.049 0.800 0.978 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.683 0.910 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.870 0.894 mp_waitany 9880 13.7 0.587 0.893 0.587 0.893 rs_pw_transfer_RS2PW_140 130 11.5 0.125 0.145 0.577 0.881 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.837 0.839 acc_transpose_blocks_kernels 18288 16.5 0.209 0.217 0.795 0.831 mp_alltoall_d11v 2130 13.8 0.642 0.739 0.642 0.739 cp_fm_cholesky_invert 11 10.9 0.732 0.736 0.732 0.736 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.655 0.730 mp_alltoall_z22v 1201 16.6 0.627 0.729 0.627 0.729 qs_env_update_s_mstruct 11 6.9 0.004 0.019 0.673 0.729 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.731000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.636364, yerr=1.720081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 551.690240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.050 36.596 36.601 qs_mol_dyn_low 1 2.0 0.003 0.004 36.357 36.364 qs_forces 11 3.9 0.002 0.005 36.297 36.298 qs_energies 11 4.9 0.004 0.019 34.567 34.573 scf_env_do_scf 11 5.9 0.002 0.029 29.273 29.275 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 25.699 25.699 dbcsr_multiply_generic 2286 12.5 0.102 0.104 18.763 18.945 velocity_verlet 10 3.0 0.001 0.001 18.071 18.072 qs_scf_new_mos 108 7.5 0.001 0.001 16.998 17.055 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.997 17.054 ot_scf_mini 108 9.5 0.003 0.003 16.049 16.099 multiply_cannon 2286 13.5 0.230 0.278 15.117 15.802 multiply_cannon_loop 2286 14.5 0.931 0.965 14.142 14.694 ot_mini 108 10.5 0.001 0.001 9.958 10.027 multiply_cannon_multrec 27432 15.5 2.339 3.001 8.860 9.470 qs_ot_get_derivative 108 11.5 0.001 0.001 8.142 8.196 dbcsr_mm_accdrv_process 47916 15.9 5.350 7.384 6.426 7.855 rebuild_ks_matrix 119 8.3 0.000 0.000 6.728 6.780 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.728 6.779 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.986 6.029 sum_up_and_integrate 119 10.3 0.035 0.040 3.927 3.935 integrate_v_rspace 119 11.3 0.002 0.003 3.891 3.900 init_scf_run 11 5.9 0.000 0.002 3.805 3.806 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.805 3.805 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.668 3.698 calculate_rho_elec 119 8.7 0.040 0.046 3.668 3.698 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.253 3.644 qs_ot_get_p 119 10.4 0.001 0.001 3.455 3.537 init_scf_loop 11 6.9 0.001 0.002 3.525 3.526 mp_waitall_1 137007 16.6 2.262 3.096 2.262 3.096 prepare_preconditioner 11 7.9 0.000 0.000 2.655 2.663 make_preconditioner 11 8.9 0.000 0.001 2.655 2.663 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.252 2.585 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.045 2.583 apply_single 119 13.6 0.000 0.000 2.045 2.583 calculate_first_density_matrix 1 7.0 0.001 0.004 2.412 2.414 rs_pw_transfer 974 11.9 0.009 0.009 2.173 2.370 make_m2s 4572 13.5 0.054 0.057 2.221 2.345 density_rs2pw 119 9.7 0.004 0.004 2.080 2.268 make_images 4572 14.5 0.271 0.333 2.113 2.236 pw_transfer 1439 11.6 0.066 0.073 2.168 2.209 calculate_dm_sparse 119 9.5 0.000 0.000 2.125 2.183 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.156 2.165 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.075 2.120 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.956 1.986 multiply_cannon_metrocomm3 27432 15.5 0.039 0.040 1.162 1.962 grid_integrate_task_list 119 12.3 1.833 1.903 1.833 1.903 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.834 1.835 jit_kernel_multiply 8 16.0 1.015 1.803 1.015 1.803 fft3d_ps 1201 14.6 0.559 0.608 1.749 1.788 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.783 1.784 ot_diis_step 108 11.5 0.012 0.012 1.775 1.775 fft_wrap_pw1pw2_140 487 13.2 0.088 0.099 1.694 1.745 potential_pw2rs 119 12.3 0.008 0.009 1.675 1.678 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.616 1.631 mp_sum_l 7207 12.9 1.002 1.598 1.002 1.598 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.575 1.577 cp_fm_redistribute_end 50 14.0 1.045 1.551 1.047 1.551 acc_transpose_blocks 27432 15.5 0.111 0.114 1.492 1.519 cp_fm_diag_elpa_base 50 14.0 0.481 1.472 0.501 1.512 grid_collocate_task_list 119 9.7 1.221 1.346 1.221 1.346 wfi_extrapolate 11 7.9 0.001 0.001 1.339 1.339 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.295 1.305 qs_energies_init_hamiltonians 11 5.9 0.014 0.019 1.168 1.171 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.133 1.154 cp_fm_upper_to_full 72 13.5 0.818 1.134 0.818 1.134 dbcsr_complete_redistribute 329 12.2 0.116 0.142 0.780 1.058 multiply_cannon_sync_h2d 27432 15.5 0.997 1.055 0.997 1.055 make_images_data 4572 15.5 0.045 0.050 0.866 0.999 hybrid_alltoall_any 4725 16.4 0.062 0.152 0.747 0.927 acc_transpose_blocks_kernels 27432 16.5 0.268 0.275 0.868 0.880 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.873 mp_alltoall_d11v 2130 13.8 0.744 0.848 0.744 0.848 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.569 0.840 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.833 0.838 multiply_cannon_metrocomm1 27432 15.5 0.034 0.035 0.190 0.832 mp_alltoall_z22v 1201 16.6 0.775 0.810 0.775 0.810 cp_fm_cholesky_invert 11 10.9 0.800 0.803 0.800 0.803 mp_alltoall_i22 627 13.8 0.465 0.765 0.465 0.765 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.601000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.090909, yerr=1.928473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 604.463104E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.073 30.572 30.588 qs_mol_dyn_low 1 2.0 0.004 0.004 30.211 30.219 qs_forces 11 3.9 0.002 0.002 29.850 29.850 qs_energies 11 4.9 0.001 0.001 28.122 28.124 scf_env_do_scf 11 5.9 0.000 0.001 22.764 22.765 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 20.142 20.143 velocity_verlet 10 3.0 0.001 0.001 15.173 15.195 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.685 12.812 qs_scf_new_mos 108 7.5 0.001 0.001 11.768 11.792 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.768 11.791 ot_scf_mini 108 9.5 0.002 0.002 11.070 11.096 multiply_cannon 2286 13.5 0.233 0.240 9.976 10.515 multiply_cannon_loop 2286 14.5 0.328 0.339 9.024 9.273 rebuild_ks_matrix 119 8.3 0.000 0.000 6.202 6.225 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.202 6.225 multiply_cannon_multrec 9144 15.5 1.690 1.938 5.973 6.218 ot_mini 108 10.5 0.001 0.001 6.145 6.177 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.541 5.562 qs_ot_get_derivative 108 11.5 0.001 0.001 4.812 4.837 dbcsr_mm_accdrv_process 12550 15.8 3.276 4.207 4.180 4.248 init_scf_run 11 5.9 0.000 0.001 3.871 3.871 scf_env_initial_rho_setup 11 6.9 0.005 0.006 3.870 3.870 sum_up_and_integrate 119 10.3 0.038 0.041 3.833 3.838 integrate_v_rspace 119 11.3 0.003 0.003 3.794 3.800 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.737 3.745 calculate_rho_elec 119 8.7 0.060 0.061 3.736 3.744 qs_ot_get_p 119 10.4 0.001 0.001 3.111 3.149 calculate_first_density_matrix 1 7.0 0.000 0.000 2.679 2.681 init_scf_loop 11 6.9 0.000 0.000 2.598 2.599 pw_transfer 1439 11.6 0.067 0.071 2.282 2.292 mp_waitall_1 115863 16.7 1.708 2.253 1.708 2.253 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.187 2.200 density_rs2pw 119 9.7 0.004 0.004 2.048 2.192 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.103 2.106 make_m2s 4572 13.5 0.034 0.036 1.850 2.049 rs_pw_transfer 974 11.9 0.008 0.009 1.844 1.970 make_images 4572 14.5 0.269 0.302 1.760 1.958 grid_integrate_task_list 119 12.3 1.834 1.933 1.834 1.933 jit_kernel_multiply 10 15.7 0.867 1.889 0.867 1.889 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.885 1.885 fft3d_ps 1201 14.6 0.565 0.576 1.846 1.854 prepare_preconditioner 11 7.9 0.000 0.000 1.834 1.838 make_preconditioner 11 8.9 0.000 0.000 1.834 1.838 calculate_dm_sparse 119 9.5 0.000 0.000 1.783 1.802 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.773 1.787 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.722 1.749 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.639 1.640 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.598 1.610 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.559 1.560 potential_pw2rs 119 12.3 0.010 0.011 1.548 1.552 cp_fm_redistribute_end 50 14.0 0.777 1.529 0.778 1.531 cp_fm_diag_elpa_base 50 14.0 0.706 1.449 0.750 1.509 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.469 1.475 grid_collocate_task_list 119 9.7 1.268 1.392 1.268 1.392 ot_diis_step 108 11.5 0.013 0.013 1.319 1.319 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.268 1.268 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.217 1.229 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.179 1.205 apply_single 119 13.6 0.000 0.000 1.179 1.205 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.181 1.185 wfi_extrapolate 11 7.9 0.001 0.001 1.136 1.136 hybrid_alltoall_any 4725 16.4 0.063 0.176 0.851 1.114 make_images_data 4572 15.5 0.039 0.042 0.863 1.104 mp_alltoall_d11v 2130 13.8 0.863 0.977 0.863 0.977 acc_transpose_blocks 9144 15.5 0.038 0.039 0.957 0.962 cp_fm_cholesky_invert 11 10.9 0.949 0.953 0.949 0.953 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.923 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.785 0.787 mp_alltoall_z22v 1201 16.6 0.729 0.781 0.729 0.781 multiply_cannon_sync_h2d 9144 15.5 0.716 0.780 0.716 0.780 qs_env_update_s_mstruct 11 6.9 0.037 0.041 0.716 0.773 parallel_gemm_fm 81 9.0 0.000 0.000 0.765 0.766 parallel_gemm_fm_cosma 81 10.0 0.765 0.766 0.765 0.766 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.754 0.762 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 0.429 0.721 mp_allgather_i34 2286 14.5 0.282 0.720 0.282 0.720 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.717 0.719 make_basis_sm 11 9.8 0.000 0.000 0.716 0.717 yz_to_x 606 15.1 0.265 0.276 0.643 0.661 x_to_yz 595 16.2 0.276 0.288 0.625 0.633 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.588000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=571.909091, yerr=6.788420 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 766.771200E+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 0.021 0.039 42.284 42.286 qs_mol_dyn_low 1 2.0 0.003 0.004 41.959 41.966 qs_forces 11 3.9 0.002 0.003 41.894 41.894 qs_energies 11 4.9 0.001 0.001 39.887 39.892 scf_env_do_scf 11 5.9 0.001 0.001 33.720 33.720 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.866 25.869 velocity_verlet 10 3.0 0.001 0.001 23.556 23.562 dbcsr_multiply_generic 2286 12.5 0.101 0.103 17.514 17.758 qs_scf_new_mos 108 7.5 0.001 0.001 15.920 16.017 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.919 16.017 ot_scf_mini 108 9.5 0.002 0.002 14.837 14.939 multiply_cannon 2286 13.5 0.301 0.321 13.634 14.675 multiply_cannon_loop 2286 14.5 0.342 0.348 12.314 13.336 ot_mini 108 10.5 0.001 0.001 8.825 8.945 multiply_cannon_multrec 9144 15.5 3.373 4.696 8.567 8.758 init_scf_loop 11 6.9 0.000 0.000 7.827 7.832 rebuild_ks_matrix 119 8.3 0.000 0.000 7.431 7.579 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.431 7.578 qs_ot_get_derivative 108 11.5 0.001 0.001 6.770 6.871 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.719 6.852 prepare_preconditioner 11 7.9 0.000 0.000 6.836 6.849 make_preconditioner 11 8.9 0.000 0.000 6.836 6.849 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.430 6.729 dbcsr_mm_accdrv_process 12550 15.8 4.310 6.048 5.067 6.465 cp_fm_upper_to_full 72 14.2 3.167 4.519 3.167 4.519 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.322 4.330 calculate_rho_elec 119 8.7 0.118 0.121 4.321 4.329 init_scf_run 11 5.9 0.000 0.001 4.120 4.120 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.120 4.120 sum_up_and_integrate 119 10.3 0.066 0.067 4.085 4.092 integrate_v_rspace 119 11.3 0.003 0.003 4.019 4.026 qs_ot_get_p 119 10.4 0.001 0.001 3.269 3.407 mp_waitall_1 94719 16.7 2.355 3.356 2.355 3.356 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.472 2.879 pw_transfer 1439 11.6 0.069 0.070 2.856 2.863 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.757 2.764 dbcsr_complete_redistribute 329 12.2 0.285 0.289 1.945 2.728 calculate_first_density_matrix 1 7.0 0.000 0.000 2.642 2.644 make_m2s 4572 13.5 0.038 0.038 2.301 2.492 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.199 2.478 apply_single 119 13.6 0.000 0.000 2.199 2.477 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.634 2.410 fft3d_ps 1201 14.6 0.596 0.607 2.380 2.386 make_images 4572 14.5 0.353 0.382 2.180 2.370 fft_wrap_pw1pw2_140 487 13.2 0.095 0.097 2.316 2.329 density_rs2pw 119 9.7 0.004 0.004 2.248 2.300 calculate_dm_sparse 119 9.5 0.000 0.000 2.199 2.220 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.271 2.203 mp_alltoall_i22 627 13.8 1.380 2.201 1.380 2.201 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.400 2.170 grid_integrate_task_list 119 12.3 2.050 2.076 2.050 2.076 ot_diis_step 108 11.5 0.014 0.014 2.024 2.024 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.997 1.999 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.885 1.886 mp_sum_l 7207 12.9 1.038 1.786 1.038 1.786 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.779 1.780 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.714 1.763 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.717 1.718 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.628 1.675 rs_pw_transfer 974 11.9 0.009 0.009 1.483 1.543 grid_collocate_task_list 119 9.7 1.484 1.510 1.484 1.510 cp_fm_cholesky_invert 11 10.9 1.491 1.494 1.491 1.494 potential_pw2rs 119 12.3 0.014 0.015 1.473 1.476 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.418 1.418 cp_fm_diag_elpa_base 50 14.0 1.274 1.326 1.416 1.416 wfi_extrapolate 11 7.9 0.001 0.001 1.412 1.412 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.126 1.398 make_images_data 4572 15.5 0.043 0.046 1.086 1.329 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.266 1.276 mp_alltoall_d11v 2130 13.8 1.096 1.164 1.096 1.164 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.141 1.161 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.115 1.136 multiply_cannon_sync_h2d 9144 15.5 1.047 1.050 1.047 1.050 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.984 1.032 qs_create_task_list 11 7.9 0.012 0.013 0.954 0.966 yz_to_x 606 15.1 0.460 0.475 0.955 0.964 generate_qs_task_list 11 8.9 0.371 0.388 0.942 0.954 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.925 0.939 acc_transpose_blocks 9144 15.5 0.038 0.038 0.912 0.929 mp_alltoall_z22v 1201 16.6 0.832 0.872 0.832 0.872 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.286000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=719.727273, yerr=16.079863 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.190080E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 84.467 84.468 qs_mol_dyn_low 1 2.0 0.003 0.003 84.222 84.231 qs_forces 11 3.9 0.002 0.002 84.103 84.104 qs_energies 11 4.9 0.001 0.001 81.211 81.234 scf_env_do_scf 11 5.9 0.001 0.001 72.153 72.156 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.572 66.573 dbcsr_multiply_generic 2055 12.4 0.106 0.109 52.765 53.015 qs_scf_new_mos 99 7.5 0.001 0.001 48.837 48.969 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.836 48.968 ot_scf_mini 99 9.5 0.002 0.002 46.400 46.499 multiply_cannon 2055 13.4 0.180 0.187 42.914 43.882 velocity_verlet 10 3.0 0.001 0.001 43.059 43.061 multiply_cannon_loop 2055 14.4 1.538 1.575 41.944 42.979 ot_mini 99 10.5 0.001 0.001 27.985 28.088 qs_ot_get_derivative 99 11.5 0.001 0.002 21.157 21.283 multiply_cannon_multrec 49320 15.4 12.098 12.959 17.136 17.850 rebuild_ks_matrix 110 8.3 0.000 0.001 14.777 14.921 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.777 14.920 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.961 13.098 mp_waitall_1 220248 16.4 11.767 12.822 11.767 12.822 multiply_cannon_sync_h2d 49320 15.4 9.950 10.584 9.950 10.584 qs_ot_get_p 110 10.4 0.001 0.001 9.717 9.849 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 7.072 8.365 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.378 7.932 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.164 7.610 apply_single 110 13.6 0.000 0.000 7.164 7.610 sum_up_and_integrate 110 10.3 0.037 0.043 7.267 7.282 integrate_v_rspace 110 11.3 0.003 0.003 7.230 7.253 init_scf_run 11 5.9 0.000 0.001 7.020 7.021 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.020 7.020 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.813 6.967 calculate_rho_elec 110 8.6 0.021 0.026 6.813 6.967 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.791 6.848 ot_diis_step 99 11.5 0.005 0.006 6.535 6.535 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.450 6.482 mp_sum_l 6514 12.8 5.457 6.301 5.457 6.301 init_scf_loop 11 6.9 0.000 0.000 5.552 5.552 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.405 5.406 dbcsr_mm_accdrv_process 87628 16.1 2.096 2.200 4.916 5.195 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.922 4.923 cp_fm_redistribute_end 48 14.0 4.295 4.895 4.299 4.896 cp_fm_diag_elpa_base 48 14.0 0.591 4.754 0.595 4.782 rs_pw_transfer 902 11.9 0.011 0.013 3.853 4.415 calculate_dm_sparse 110 9.5 0.000 0.001 4.057 4.165 density_rs2pw 110 9.6 0.004 0.005 3.596 4.090 wfi_extrapolate 11 7.9 0.001 0.001 4.089 4.089 make_m2s 4110 13.4 0.061 0.065 3.935 4.051 make_images 4110 14.4 0.177 0.191 3.840 3.959 multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.754 3.708 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.540 3.543 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.444 3.489 pw_transfer 1331 11.6 0.054 0.067 3.386 3.465 grid_integrate_task_list 110 12.3 3.251 3.417 3.251 3.417 prepare_preconditioner 11 7.9 0.000 0.000 3.368 3.391 make_preconditioner 11 8.9 0.000 0.000 3.368 3.391 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.298 3.379 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.204 3.235 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.157 3.202 fft3d_ps 1111 14.6 0.782 0.888 2.826 2.904 fft_wrap_pw1pw2_140 451 13.1 0.170 0.192 2.764 2.849 calculate_first_density_matrix 1 7.0 0.000 0.000 2.832 2.843 potential_pw2rs 110 12.3 0.006 0.007 2.787 2.817 jit_kernel_multiply 13 15.9 2.539 2.553 2.539 2.553 mp_alltoall_d11v 2046 13.8 2.112 2.532 2.112 2.532 acc_transpose_blocks 49320 15.4 0.224 0.233 2.429 2.506 mp_waitany 14300 13.8 1.834 2.392 1.834 2.392 grid_collocate_task_list 110 9.6 2.087 2.295 2.087 2.295 mp_sum_d 3883 11.9 1.477 2.002 1.477 2.002 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.958 1.978 make_images_data 4110 15.4 0.043 0.045 1.774 1.928 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.899 1.927 cp_fm_cholesky_invert 11 10.9 1.821 1.825 1.821 1.825 hybrid_alltoall_any 4261 16.3 0.081 0.479 1.533 1.781 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.468000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.636364, yerr=2.384523 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 588.898304E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2462973. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.073 68.644 68.647 qs_mol_dyn_low 1 2.0 0.010 0.026 68.307 68.317 qs_forces 11 3.9 0.009 0.035 68.183 68.195 qs_energies 11 4.9 0.004 0.019 64.834 64.842 scf_env_do_scf 11 5.9 0.001 0.002 56.284 56.288 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.768 48.768 dbcsr_multiply_generic 2055 12.4 0.113 0.118 37.356 37.528 velocity_verlet 10 3.0 0.001 0.002 36.033 36.034 qs_scf_new_mos 99 7.5 0.001 0.001 32.333 32.481 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.332 32.480 multiply_cannon 2055 13.4 0.223 0.246 30.937 32.196 ot_scf_mini 99 9.5 0.003 0.004 30.684 30.816 multiply_cannon_loop 2055 14.4 0.929 0.951 29.653 30.573 ot_mini 99 10.5 0.001 0.002 18.016 18.162 multiply_cannon_multrec 24660 15.4 7.655 9.906 13.815 15.899 rebuild_ks_matrix 110 8.3 0.000 0.001 13.884 13.984 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 13.883 13.984 qs_ot_get_derivative 99 11.5 0.001 0.002 12.211 12.350 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.228 12.315 mp_waitall_1 176588 16.5 7.482 10.201 7.482 10.201 multiply_cannon_sync_h2d 24660 15.4 7.089 8.298 7.089 8.298 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.111 7.753 init_scf_loop 11 6.9 0.000 0.002 7.482 7.482 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.503 7.228 apply_single 110 13.6 0.000 0.001 6.503 7.228 sum_up_and_integrate 110 10.3 0.052 0.061 6.653 6.666 integrate_v_rspace 110 11.3 0.002 0.003 6.600 6.615 dbcsr_mm_accdrv_process 52282 16.1 4.642 5.404 5.999 6.280 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.219 6.233 calculate_rho_elec 110 8.6 0.040 0.048 6.218 6.233 qs_ot_get_p 110 10.4 0.001 0.001 6.039 6.221 init_scf_run 11 5.9 0.000 0.001 6.099 6.100 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.099 6.099 ot_diis_step 99 11.5 0.010 0.013 5.759 5.760 prepare_preconditioner 11 7.9 0.000 0.000 5.430 5.452 make_preconditioner 11 8.9 0.000 0.001 5.430 5.452 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.606 5.330 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.024 5.184 make_m2s 4110 13.4 0.057 0.060 4.090 4.568 make_images 4110 14.4 0.397 0.441 3.981 4.457 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.216 4.236 pw_transfer 1331 11.6 0.066 0.073 3.758 3.896 density_rs2pw 110 9.6 0.004 0.004 3.323 3.798 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.651 3.792 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.790 3.790 wfi_extrapolate 11 7.9 0.001 0.003 3.519 3.519 rs_pw_transfer 902 11.9 0.012 0.013 2.957 3.485 grid_integrate_task_list 110 12.3 3.152 3.331 3.152 3.331 fft_wrap_pw1pw2_140 451 13.1 0.203 0.220 3.120 3.265 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.263 3.264 cp_fm_redistribute_end 48 14.0 2.441 3.238 2.442 3.239 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.003 3.222 3.224 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.129 3.197 cp_fm_diag_elpa_base 48 14.0 0.762 3.098 0.793 3.185 fft3d_ps 1111 14.6 1.100 1.314 3.002 3.131 calculate_dm_sparse 110 9.5 0.001 0.001 2.941 2.974 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.889 2.927 make_images_data 4110 15.4 0.047 0.051 2.287 2.782 hybrid_alltoall_any 4261 16.3 0.101 0.440 2.009 2.729 cp_fm_cholesky_invert 11 10.9 2.524 2.531 2.524 2.531 calculate_first_density_matrix 1 7.0 0.000 0.002 2.491 2.495 grid_collocate_task_list 110 9.6 2.052 2.469 2.052 2.469 potential_pw2rs 110 12.3 0.008 0.009 2.435 2.444 mp_sum_l 6514 12.8 1.750 2.426 1.750 2.426 jit_kernel_multiply 11 16.4 1.006 2.115 1.006 2.115 mp_alltoall_d11v 2046 13.8 1.753 2.025 1.753 2.025 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.928 1.953 qs_energies_init_hamiltonians 11 5.9 0.004 0.022 1.893 1.906 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.820 1.833 mp_waitany 10164 13.8 1.233 1.778 1.233 1.778 mp_allgather_i34 2055 14.4 0.614 1.603 0.614 1.603 acc_transpose_blocks 24660 15.4 0.111 0.114 1.518 1.535 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.524 1.533 rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.219 0.978 1.495 multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.766 1.490 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.367 1.476 mp_sum_d 3883 11.9 1.013 1.413 1.013 1.413 mp_irecv_dv 57340 16.2 0.643 1.377 0.643 1.377 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.647000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.000000, yerr=6.522688 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 657.330176E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 59.790 59.792 qs_mol_dyn_low 1 2.0 0.008 0.012 59.446 59.456 qs_forces 11 3.9 0.004 0.006 59.374 59.380 qs_energies 11 4.9 0.001 0.004 56.172 56.181 scf_env_do_scf 11 5.9 0.000 0.001 48.157 48.158 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.694 39.694 velocity_verlet 10 3.0 0.001 0.001 32.448 32.450 dbcsr_multiply_generic 2055 12.4 0.108 0.110 28.107 28.339 qs_scf_new_mos 99 7.5 0.001 0.001 24.521 24.630 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.520 24.629 ot_scf_mini 99 9.5 0.002 0.003 23.310 23.446 multiply_cannon 2055 13.4 0.212 0.225 21.955 23.139 multiply_cannon_loop 2055 14.4 0.613 0.628 20.748 21.840 ot_mini 99 10.5 0.001 0.001 13.315 13.451 rebuild_ks_matrix 110 8.3 0.000 0.000 12.455 12.585 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.455 12.584 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.976 11.096 multiply_cannon_multrec 16440 15.4 3.947 5.331 9.663 10.975 mp_waitall_1 139946 16.5 6.772 10.031 6.772 10.031 qs_ot_get_derivative 99 11.5 0.001 0.001 8.922 9.056 init_scf_loop 11 6.9 0.000 0.002 8.429 8.430 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.188 7.229 prepare_preconditioner 11 7.9 0.000 0.000 6.663 6.679 make_preconditioner 11 8.9 0.000 0.000 6.663 6.679 sum_up_and_integrate 110 10.3 0.060 0.061 6.591 6.608 integrate_v_rspace 110 11.3 0.003 0.003 6.531 6.548 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.019 6.368 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.036 6.047 calculate_rho_elec 110 8.6 0.058 0.059 6.035 6.046 dbcsr_mm_accdrv_process 34862 16.1 4.720 5.249 5.570 5.718 init_scf_run 11 5.9 0.000 0.001 5.544 5.544 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.544 5.544 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.919 5.354 apply_single 110 13.6 0.000 0.000 4.919 5.354 qs_ot_get_p 110 10.4 0.001 0.001 5.196 5.351 make_m2s 4110 13.4 0.050 0.052 4.102 4.505 make_images 4110 14.4 0.391 0.511 3.987 4.387 ot_diis_step 99 11.5 0.010 0.011 4.367 4.367 multiply_cannon_sync_h2d 16440 15.4 3.714 4.245 3.714 4.245 density_rs2pw 110 9.6 0.004 0.004 3.142 4.206 pw_transfer 1331 11.6 0.066 0.073 3.755 3.763 rs_pw_transfer 902 11.9 0.010 0.011 2.657 3.730 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.041 3.666 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.648 3.658 qs_ot_p2m_diag 48 11.0 0.041 0.044 3.632 3.636 grid_integrate_task_list 110 12.3 3.190 3.483 3.190 3.483 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.295 3.296 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 3.148 3.160 wfi_extrapolate 11 7.9 0.001 0.001 2.962 2.962 fft3d_ps 1111 14.6 1.087 1.102 2.947 2.955 make_images_data 4110 15.4 0.043 0.047 2.367 2.896 hybrid_alltoall_any 4261 16.3 0.105 0.373 2.143 2.892 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.784 2.786 cp_fm_redistribute_end 48 14.0 1.737 2.760 1.739 2.760 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.741 2.742 cp_fm_diag_elpa_base 48 14.0 0.958 2.612 1.016 2.717 cp_fm_cholesky_invert 11 10.9 2.565 2.571 2.565 2.571 calculate_dm_sparse 110 9.5 0.001 0.001 2.497 2.532 calculate_first_density_matrix 1 7.0 0.000 0.001 2.496 2.498 grid_collocate_task_list 110 9.6 2.079 2.473 2.079 2.473 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.430 2.466 multiply_cannon_metrocomm4 14385 15.4 0.044 0.047 0.866 2.408 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.302 2.379 potential_pw2rs 110 12.3 0.011 0.011 2.314 2.318 mp_waitany 17072 13.8 1.166 2.297 1.166 2.297 mp_irecv_dv 48980 15.7 0.797 2.283 0.797 2.283 mp_alltoall_d11v 2046 13.8 1.738 2.147 1.738 2.147 mp_sum_l 6514 12.8 1.437 2.040 1.437 2.040 qs_energies_init_hamiltonians 11 5.9 0.006 0.011 1.983 1.985 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.181 0.893 1.964 cp_fm_upper_to_full 70 13.6 1.400 1.858 1.400 1.858 dbcsr_complete_redistribute 325 12.2 0.324 0.347 1.386 1.838 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.678 1.693 mp_allgather_i34 2055 14.4 0.533 1.595 0.533 1.595 cp_fm_cholesky_decompose 22 10.9 1.551 1.577 1.551 1.577 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.468 1.481 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.474 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.925 1.372 rs_gather_matrices 110 12.3 0.234 0.263 0.948 1.286 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.244 1.255 acc_transpose_blocks 16440 15.4 0.072 0.074 1.216 1.238 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.792000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=621.818182, yerr=7.333834 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 735.752192E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.097 66.360 66.361 qs_mol_dyn_low 1 2.0 0.003 0.004 65.891 65.901 qs_forces 11 3.9 0.002 0.005 65.819 65.820 qs_energies 11 4.9 0.002 0.004 62.370 62.375 scf_env_do_scf 11 5.9 0.001 0.001 54.035 54.038 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.219 42.219 velocity_verlet 10 3.0 0.001 0.001 37.531 37.533 dbcsr_multiply_generic 2055 12.4 0.114 0.117 29.531 29.742 qs_scf_new_mos 99 7.5 0.001 0.001 26.678 26.773 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.678 26.772 ot_scf_mini 99 9.5 0.003 0.004 25.033 25.147 multiply_cannon 2055 13.4 0.243 0.262 22.514 23.553 multiply_cannon_loop 2055 14.4 0.879 0.895 20.919 21.568 ot_mini 99 10.5 0.001 0.001 14.131 14.243 multiply_cannon_multrec 24660 15.4 4.246 6.777 12.638 13.801 rebuild_ks_matrix 110 8.3 0.000 0.000 12.539 12.648 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.538 12.647 init_scf_loop 11 6.9 0.001 0.003 11.772 11.772 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.088 11.188 qs_ot_get_derivative 99 11.5 0.001 0.001 9.962 10.060 prepare_preconditioner 11 7.9 0.000 0.000 9.992 10.006 make_preconditioner 11 8.9 0.000 0.002 9.992 10.006 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.197 9.670 dbcsr_mm_accdrv_process 52304 16.0 6.847 8.250 8.245 9.172 sum_up_and_integrate 110 10.3 0.068 0.071 6.756 6.769 integrate_v_rspace 110 11.3 0.003 0.003 6.687 6.699 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.345 6.365 calculate_rho_elec 110 8.6 0.077 0.081 6.344 6.364 mp_waitall_1 121746 16.5 4.259 6.258 4.259 6.258 qs_ot_get_p 110 10.4 0.001 0.001 5.872 6.004 make_m2s 4110 13.4 0.060 0.062 5.398 5.895 make_images 4110 14.4 0.576 0.693 5.257 5.751 init_scf_run 11 5.9 0.000 0.001 5.558 5.558 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.557 5.558 cp_fm_upper_to_full 70 13.8 3.306 4.693 3.306 4.693 ot_diis_step 99 11.5 0.011 0.011 4.134 4.134 pw_transfer 1331 11.6 0.065 0.074 4.087 4.122 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.029 4.113 apply_single 110 13.6 0.000 0.000 4.029 4.113 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.051 4.065 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.981 4.019 dbcsr_complete_redistribute 325 12.2 0.411 0.459 2.673 3.822 density_rs2pw 110 9.6 0.004 0.004 3.256 3.768 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.550 3.550 grid_integrate_task_list 110 12.3 3.261 3.441 3.261 3.441 fft_wrap_pw1pw2_140 451 13.1 0.202 0.214 3.371 3.413 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.316 3.362 multiply_cannon_sync_h2d 24660 15.4 3.183 3.355 3.183 3.355 fft3d_ps 1111 14.6 1.091 1.128 3.273 3.297 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.148 3.292 make_images_data 4110 15.4 0.047 0.051 2.664 3.157 hybrid_alltoall_any 4261 16.3 0.119 0.456 2.302 3.155 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.346 3.135 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.059 3.115 rs_pw_transfer 902 11.9 0.010 0.011 2.547 3.068 wfi_extrapolate 11 7.9 0.001 0.001 3.054 3.054 calculate_dm_sparse 110 9.5 0.001 0.001 2.943 2.993 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.980 2.982 cp_fm_redistribute_end 48 14.0 1.492 2.947 1.494 2.948 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.786 2.913 cp_fm_diag_elpa_base 48 14.0 1.370 2.801 1.451 2.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.795 2.796 mp_alltoall_i22 605 13.7 1.651 2.794 1.651 2.794 cp_fm_cholesky_invert 11 10.9 2.764 2.775 2.764 2.775 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.438 2.474 grid_collocate_task_list 110 9.6 2.181 2.446 2.181 2.446 calculate_first_density_matrix 1 7.0 0.001 0.003 2.407 2.411 potential_pw2rs 110 12.3 0.012 0.013 2.375 2.384 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.273 2.275 mp_alltoall_d11v 2046 13.8 1.812 2.030 1.812 2.030 jit_kernel_multiply 11 15.7 1.068 1.976 1.068 1.976 cp_fm_cholesky_decompose 22 10.9 1.698 1.759 1.698 1.759 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.716 1.738 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.698 1.711 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.698 mp_allgather_i34 2055 14.4 0.696 1.569 0.696 1.569 mp_waitany 13376 13.8 1.073 1.566 1.073 1.566 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.535 1.551 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.835 1.529 acc_transpose_blocks 24660 15.4 0.105 0.107 1.492 1.508 mp_sum_l 6514 12.8 0.948 1.496 0.948 1.496 mp_irecv_dv 62702 16.1 0.737 1.453 0.737 1.453 mp_alltoall_z22v 1111 16.6 1.321 1.422 1.321 1.422 rs_pw_transfer_RS2PW_140 121 11.5 0.172 0.183 0.817 1.341 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.361000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.090909, yerr=10.966516 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 844.124160E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.051 57.617 57.622 qs_mol_dyn_low 1 2.0 0.004 0.008 57.177 57.186 qs_forces 11 3.9 0.007 0.010 57.094 57.096 qs_energies 11 4.9 0.001 0.001 53.352 53.358 scf_env_do_scf 11 5.9 0.001 0.001 44.723 44.723 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 36.704 36.704 velocity_verlet 10 3.0 0.001 0.001 31.906 31.910 dbcsr_multiply_generic 2055 12.4 0.105 0.107 22.979 23.139 qs_scf_new_mos 99 7.5 0.001 0.001 21.167 21.200 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.166 21.199 ot_scf_mini 99 9.5 0.002 0.002 19.911 19.935 multiply_cannon 2055 13.4 0.250 0.262 17.335 18.605 multiply_cannon_loop 2055 14.4 0.320 0.333 15.943 16.198 rebuild_ks_matrix 110 8.3 0.000 0.000 12.234 12.252 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.233 12.251 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.872 10.890 ot_mini 99 10.5 0.001 0.001 10.524 10.542 multiply_cannon_multrec 8220 15.4 3.212 4.583 7.431 8.359 init_scf_loop 11 6.9 0.000 0.000 7.968 7.968 mp_waitall_1 103326 16.6 6.179 7.843 6.179 7.843 qs_ot_get_derivative 99 11.5 0.001 0.001 6.752 6.775 sum_up_and_integrate 110 10.3 0.080 0.082 6.719 6.732 integrate_v_rspace 110 11.3 0.003 0.003 6.639 6.651 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.543 6.557 calculate_rho_elec 110 8.6 0.116 0.116 6.542 6.557 prepare_preconditioner 11 7.9 0.000 0.000 6.269 6.275 make_preconditioner 11 8.9 0.000 0.000 6.269 6.275 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.851 5.929 qs_ot_get_p 110 10.4 0.001 0.001 5.440 5.468 init_scf_run 11 5.9 0.000 0.001 5.411 5.411 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.411 5.411 dbcsr_mm_accdrv_process 17442 15.9 2.888 3.809 4.090 4.990 make_m2s 4110 13.4 0.038 0.040 4.343 4.613 make_images 4110 14.4 0.637 0.692 4.213 4.483 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.965 4.357 pw_transfer 1331 11.6 0.066 0.072 4.301 4.313 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.193 4.210 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.002 4.006 ot_diis_step 99 11.5 0.012 0.012 3.751 3.751 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.669 3.691 apply_single 110 13.6 0.000 0.000 3.669 3.691 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.686 3.686 density_rs2pw 110 9.6 0.004 0.004 3.264 3.641 fft_wrap_pw1pw2_140 451 13.1 0.214 0.219 3.584 3.603 grid_integrate_task_list 110 12.3 3.341 3.515 3.341 3.515 fft3d_ps 1111 14.6 1.144 1.168 3.438 3.453 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.136 3.136 cp_fm_redistribute_end 48 14.0 0.797 3.089 0.803 3.091 multiply_cannon_sync_h2d 8220 15.4 2.918 3.058 2.918 3.058 cp_fm_diag_elpa_base 48 14.0 2.101 2.892 2.278 3.050 cp_fm_cholesky_invert 11 10.9 3.000 3.004 3.000 3.004 make_images_data 4110 15.4 0.038 0.044 2.462 2.877 hybrid_alltoall_any 4261 16.3 0.200 0.869 2.382 2.827 wfi_extrapolate 11 7.9 0.001 0.001 2.819 2.819 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.752 2.754 rs_pw_transfer 902 11.9 0.010 0.010 2.333 2.722 calculate_dm_sparse 110 9.5 0.001 0.001 2.499 2.540 grid_collocate_task_list 110 9.6 2.276 2.535 2.276 2.535 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.534 2.535 calculate_first_density_matrix 1 7.0 0.000 0.000 2.491 2.492 potential_pw2rs 110 12.3 0.015 0.015 2.241 2.248 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.180 2.190 mp_alltoall_d11v 2046 13.8 1.734 2.019 1.734 2.019 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.779 1.996 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.927 1.942 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.876 1.888 cp_fm_cholesky_decompose 22 10.9 1.805 1.830 1.805 1.830 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.584 1.714 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.700 1.703 mp_allgather_i34 2055 14.4 0.539 1.660 0.539 1.660 dbcsr_complete_redistribute 325 12.2 0.550 0.577 1.481 1.578 mp_waitany 9240 13.8 1.082 1.497 1.082 1.497 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.451 1.464 qs_create_task_list 11 7.9 0.001 0.001 1.237 1.341 generate_qs_task_list 11 8.9 0.380 0.447 1.236 1.341 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.858 1.295 rs_pw_transfer_RS2PW_140 121 11.5 0.183 0.197 0.833 1.238 jit_kernel_multiply 7 15.8 0.894 1.233 0.894 1.233 mp_alltoall_z22v 1111 16.6 1.183 1.209 1.183 1.209 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.177 1.206 rs_gather_matrices 110 12.3 0.324 0.366 0.966 1.186 x_to_yz 550 16.1 0.573 0.584 1.147 1.156 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.622000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=796.181818, yerr=9.674880 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 1.340662E+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 0.033 0.042 87.186 87.187 qs_mol_dyn_low 1 2.0 0.003 0.003 86.825 86.835 qs_forces 11 3.9 0.002 0.002 86.759 86.759 qs_energies 11 4.9 0.001 0.001 82.582 82.584 scf_env_do_scf 11 5.9 0.001 0.001 72.540 72.540 velocity_verlet 10 3.0 0.001 0.001 55.690 55.697 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 44.345 44.346 dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.138 28.203 init_scf_loop 11 6.9 0.000 0.000 28.122 28.124 prepare_preconditioner 11 7.9 0.000 0.000 26.079 26.085 make_preconditioner 11 8.9 0.000 0.000 26.079 26.085 qs_scf_new_mos 99 7.5 0.001 0.001 25.817 25.857 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.817 25.856 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.364 25.561 ot_scf_mini 99 9.5 0.002 0.002 24.080 24.102 multiply_cannon 2055 13.4 0.348 0.372 21.242 22.098 multiply_cannon_loop 2055 14.4 0.339 0.343 19.486 19.799 cp_fm_upper_to_full 70 14.2 12.615 18.058 12.615 18.058 rebuild_ks_matrix 110 8.3 0.001 0.001 14.304 14.330 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.304 14.330 ot_mini 99 10.5 0.001 0.001 13.326 13.347 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.961 12.985 dbcsr_complete_redistribute 325 12.2 1.018 1.036 7.286 10.481 multiply_cannon_multrec 8220 15.4 4.369 4.559 9.558 9.670 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.252 9.455 qs_ot_get_derivative 99 11.5 0.001 0.001 8.861 8.884 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.699 8.870 mp_alltoall_i22 605 13.7 5.318 8.536 5.318 8.536 mp_waitall_1 84994 16.7 7.334 8.134 7.334 8.134 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.844 7.882 calculate_rho_elec 110 8.6 0.227 0.227 7.843 7.881 sum_up_and_integrate 110 10.3 0.151 0.152 7.480 7.494 integrate_v_rspace 110 11.3 0.004 0.004 7.329 7.343 make_m2s 4110 13.4 0.043 0.044 5.227 5.718 init_scf_run 11 5.9 0.000 0.001 5.695 5.695 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.694 5.694 qs_ot_get_p 110 10.4 0.001 0.001 5.630 5.652 make_images 4110 14.4 0.881 0.931 5.040 5.529 pw_transfer 1331 11.6 0.075 0.075 5.378 5.382 dbcsr_mm_accdrv_process 11614 15.7 3.208 3.635 5.045 5.269 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.261 5.266 cp_fm_cholesky_invert 11 10.9 5.217 5.222 5.217 5.222 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.584 5.053 apply_single 110 13.6 0.000 0.000 4.584 5.053 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.581 4.929 fft_wrap_pw1pw2_140 451 13.1 0.222 0.223 4.567 4.572 fft3d_ps 1111 14.6 1.297 1.304 4.454 4.460 ot_diis_step 99 11.5 0.015 0.015 4.449 4.450 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.104 4.112 multiply_cannon_sync_h2d 8220 15.4 3.952 3.956 3.952 3.956 density_rs2pw 110 9.6 0.004 0.004 3.879 3.923 qs_energies_init_hamiltonians 11 5.9 0.009 0.015 3.744 3.750 grid_integrate_task_list 110 12.3 3.660 3.750 3.660 3.750 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.662 3.663 hybrid_alltoall_any 4261 16.3 0.258 0.558 2.853 3.596 make_images_data 4110 15.4 0.042 0.045 2.835 3.469 wfi_extrapolate 11 7.9 0.001 0.001 3.298 3.298 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.810 3.254 calculate_dm_sparse 110 9.5 0.001 0.001 3.148 3.164 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.061 3.061 cp_fm_diag_elpa_base 48 14.0 2.532 2.729 3.059 3.059 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.799 2.802 grid_collocate_task_list 110 9.6 2.631 2.652 2.631 2.652 potential_pw2rs 110 12.3 0.021 0.021 2.551 2.553 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.370 2.383 rs_pw_transfer 902 11.9 0.011 0.011 2.315 2.339 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.318 2.327 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.250 2.307 calculate_first_density_matrix 1 7.0 0.000 0.000 2.272 2.274 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.078 2.155 mp_alltoall_d11v 2046 13.8 1.985 2.081 1.985 2.081 cp_fm_cholesky_decompose 22 10.9 1.988 2.000 1.988 2.000 qs_create_task_list 11 7.9 0.001 0.001 1.904 1.953 generate_qs_task_list 11 8.9 0.736 0.791 1.904 1.953 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.950 1.952 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.773 1.805 jit_kernel_multiply 10 15.4 1.636 1.782 1.636 1.782 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.187000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1199.000000, yerr=67.006106 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.486144E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 56898. MP_Allreduce 11228 786. MP_Sync 170 MP_Alltoall 2226 2520958. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 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 0.012 0.031 203.296 203.298 qs_mol_dyn_low 1 2.0 0.004 0.004 202.946 202.960 qs_forces 11 3.9 0.003 0.003 202.858 202.859 qs_energies 11 4.9 0.001 0.002 197.241 197.257 scf_env_do_scf 11 5.9 0.001 0.001 180.865 180.869 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 160.069 160.071 dbcsr_multiply_generic 2507 12.6 0.179 0.183 123.078 124.057 velocity_verlet 10 3.0 0.001 0.001 122.517 122.518 qs_scf_new_mos 117 7.6 0.001 0.001 119.944 120.136 qs_scf_loop_do_ot 117 8.6 0.001 0.001 119.943 120.135 ot_scf_mini 117 9.6 0.003 0.003 113.417 113.583 multiply_cannon 2507 13.6 0.237 0.248 100.272 102.871 multiply_cannon_loop 2507 14.6 2.098 2.173 98.062 100.488 ot_mini 117 10.6 0.001 0.001 65.163 65.372 multiply_cannon_multrec 60168 15.6 33.082 35.371 41.436 43.500 qs_ot_get_derivative 117 11.6 0.001 0.001 40.433 40.610 rebuild_ks_matrix 128 8.3 0.001 0.001 33.779 34.054 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.779 34.054 mp_waitall_1 267128 16.5 27.692 31.437 27.692 31.437 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.347 30.623 multiply_cannon_sync_h2d 60168 15.6 27.334 29.215 27.334 29.215 qs_ot_get_p 128 10.4 0.001 0.001 26.605 26.872 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.218 24.670 apply_single 128 13.6 0.001 0.001 24.217 24.669 ot_diis_step 117 11.6 0.007 0.008 24.368 24.369 init_scf_loop 11 6.9 0.000 0.001 20.720 20.721 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.009 20.076 multiply_cannon_metrocomm3 60168 15.6 0.115 0.120 15.439 18.941 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.783 18.928 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.494 17.494 prepare_preconditioner 11 7.9 0.000 0.000 16.107 16.137 make_preconditioner 11 8.9 0.000 0.000 16.107 16.137 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.335 15.524 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.665 14.670 cp_fm_redistribute_end 83 14.4 11.598 14.596 11.609 14.599 cp_fm_diag_elpa_base 83 14.4 2.948 14.235 2.979 14.346 sum_up_and_integrate 128 10.3 0.091 0.107 14.278 14.294 integrate_v_rspace 128 11.3 0.003 0.004 14.187 14.205 make_m2s 5014 13.6 0.104 0.111 13.684 14.035 make_images 5014 14.6 0.398 0.416 13.503 13.866 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.741 13.835 calculate_rho_elec 128 8.7 0.045 0.064 13.741 13.835 init_scf_run 11 5.9 0.000 0.001 12.245 12.245 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.244 12.245 density_rs2pw 128 9.7 0.006 0.007 7.147 10.352 cp_fm_cholesky_invert 11 10.9 9.232 9.240 9.232 9.240 mp_sum_l 7870 13.0 7.851 9.210 7.851 9.210 wfi_extrapolate 11 7.9 0.001 0.001 9.058 9.058 rs_pw_transfer 1046 11.9 0.016 0.019 5.618 8.818 calculate_dm_sparse 128 9.5 0.001 0.001 8.323 8.456 dbcsr_mm_accdrv_process 124484 16.2 3.321 3.471 7.918 8.409 pw_transfer 1547 11.6 0.076 0.094 8.063 8.301 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.857 8.101 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.858 7.989 make_images_data 5014 15.6 0.066 0.072 6.736 7.745 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.679 7.743 multiply_cannon_metrocomm1 60168 15.6 0.090 0.095 5.825 7.735 grid_integrate_task_list 128 12.3 7.101 7.563 7.101 7.563 hybrid_alltoall_any 5200 16.5 0.288 2.244 5.906 7.273 fft_wrap_pw1pw2_140 523 13.2 0.445 0.512 6.851 7.120 fft3d_ps 1291 14.7 2.105 2.876 6.646 6.832 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.593 6.600 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.757 5.861 mp_waitany 16020 13.9 2.616 5.852 2.616 5.852 grid_collocate_task_list 128 9.7 4.553 5.829 4.553 5.829 mp_alltoall_d11v 2415 14.1 4.120 5.535 4.120 5.535 rs_pw_transfer_RS2PW_140 139 11.5 0.278 0.300 2.101 5.334 cp_fm_cholesky_decompose 22 10.9 4.679 4.691 4.679 4.691 potential_pw2rs 128 12.3 0.009 0.011 4.669 4.685 mp_sum_d 4459 12.1 3.556 4.317 3.556 4.317 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.298000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.000000, yerr=7.507572 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 825.487360E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57341. MP_Allreduce 11227 947. MP_Sync 170 MP_Alltoall 1969 4574269. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.057 0.093 192.220 192.223 qs_mol_dyn_low 1 2.0 0.004 0.004 191.623 191.636 qs_forces 11 3.9 0.004 0.007 190.996 191.002 qs_energies 11 4.9 0.004 0.007 184.170 184.187 scf_env_do_scf 11 5.9 0.001 0.002 167.601 167.613 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 134.573 134.576 velocity_verlet 10 3.0 0.001 0.002 120.901 120.914 dbcsr_multiply_generic 2507 12.6 0.186 0.194 97.388 98.562 qs_scf_new_mos 117 7.6 0.001 0.001 94.002 94.438 qs_scf_loop_do_ot 117 8.6 0.001 0.002 94.002 94.437 ot_scf_mini 117 9.6 0.004 0.005 89.196 89.757 multiply_cannon 2507 13.6 0.480 0.531 77.440 81.814 multiply_cannon_loop 2507 14.6 1.259 1.296 74.161 76.587 ot_mini 117 10.6 0.001 0.001 49.517 49.996 mp_waitall_1 214728 16.6 24.224 37.180 24.224 37.180 multiply_cannon_multrec 30084 15.6 22.189 26.742 31.791 36.567 rebuild_ks_matrix 128 8.3 0.001 0.001 33.698 34.228 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 33.697 34.227 init_scf_loop 11 6.9 0.002 0.005 32.940 32.942 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.336 30.832 prepare_preconditioner 11 7.9 0.000 0.001 28.499 28.578 make_preconditioner 11 8.9 0.001 0.002 28.498 28.578 qs_ot_get_derivative 117 11.6 0.001 0.003 27.656 28.211 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.220 27.751 multiply_cannon_metrocomm3 30084 15.6 0.097 0.104 15.355 27.518 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.907 22.919 apply_single 128 13.6 0.001 0.001 21.906 22.918 multiply_cannon_sync_h2d 30084 15.6 19.495 22.088 19.495 22.088 qs_ot_get_p 128 10.4 0.001 0.001 21.356 22.087 ot_diis_step 117 11.6 0.014 0.015 21.689 21.691 cp_fm_cholesky_invert 11 10.9 16.714 16.727 16.714 16.727 qs_ot_p2m_diag 83 11.4 0.187 0.215 16.573 16.604 make_m2s 5014 13.6 0.090 0.097 14.333 15.850 make_images 5014 14.6 1.150 1.335 14.123 15.642 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.435 15.436 sum_up_and_integrate 128 10.3 0.117 0.133 14.908 14.944 integrate_v_rspace 128 11.3 0.003 0.004 14.791 14.831 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.272 14.312 calculate_rho_elec 128 8.7 0.088 0.105 14.271 14.311 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.346 12.352 cp_fm_redistribute_end 83 14.4 7.210 12.283 7.222 12.285 cp_fm_diag_elpa_base 83 14.4 4.829 11.784 5.047 12.149 init_scf_run 11 5.9 0.000 0.001 11.584 11.586 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.583 11.585 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.895 11.380 make_images_data 5014 15.6 0.064 0.072 8.759 10.731 multiply_cannon_metrocomm4 27577 15.6 0.095 0.109 3.724 10.447 hybrid_alltoall_any 5200 16.5 0.340 1.502 7.413 10.103 mp_irecv_dv 69486 16.3 3.534 10.067 3.534 10.067 density_rs2pw 128 9.7 0.006 0.007 7.609 10.052 dbcsr_mm_accdrv_process 62242 16.2 4.513 5.204 9.055 9.659 pw_transfer 1547 11.6 0.087 0.110 9.082 9.168 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.855 8.943 wfi_extrapolate 11 7.9 0.001 0.001 8.408 8.408 rs_pw_transfer 1046 11.9 0.014 0.016 5.889 8.382 fft_wrap_pw1pw2_140 523 13.2 0.473 0.521 7.806 7.916 grid_integrate_task_list 128 12.3 7.170 7.545 7.170 7.545 fft3d_ps 1291 14.7 2.749 2.926 7.221 7.274 cp_fm_cholesky_decompose 22 10.9 6.945 7.026 6.945 7.026 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.155 6.902 calculate_dm_sparse 128 9.5 0.001 0.001 6.556 6.698 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.120 6.129 grid_collocate_task_list 128 9.7 4.705 5.824 4.705 5.824 mp_sum_l 7870 13.0 3.862 5.507 3.862 5.507 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.284 5.439 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.300 5.361 mp_alltoall_d11v 2415 14.1 4.101 5.254 4.101 5.254 potential_pw2rs 128 12.3 0.015 0.017 5.143 5.167 mp_waitany 11748 13.9 2.613 5.121 2.613 5.121 mp_allgather_i34 2507 14.6 1.851 5.115 1.851 5.115 rs_pw_transfer_RS2PW_140 139 11.5 0.353 0.379 2.201 4.665 mp_sum_d 4459 12.1 2.669 3.994 2.669 3.994 dbcsr_complete_redistribute 395 12.7 0.770 0.847 3.038 3.871 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.223000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=787.181818, yerr=2.587318 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 949.035008E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531401248 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56951. MP_Allreduce 11296 984. MP_Sync 170 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.105 176.459 176.460 qs_mol_dyn_low 1 2.0 0.004 0.007 175.953 175.968 qs_forces 11 3.9 0.004 0.015 175.839 175.843 qs_energies 11 4.9 0.003 0.006 169.238 169.249 scf_env_do_scf 11 5.9 0.001 0.002 153.857 153.858 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.583 118.584 velocity_verlet 10 3.0 0.001 0.002 113.218 113.220 dbcsr_multiply_generic 2507 12.6 0.183 0.187 81.009 81.978 qs_scf_new_mos 117 7.6 0.001 0.001 80.493 80.772 qs_scf_loop_do_ot 117 8.6 0.001 0.002 80.492 80.771 ot_scf_mini 117 9.6 0.004 0.005 76.381 76.718 multiply_cannon 2507 13.6 0.502 0.525 61.570 65.832 multiply_cannon_loop 2507 14.6 0.852 0.888 58.281 60.726 ot_mini 117 10.6 0.001 0.002 42.227 42.557 init_scf_loop 11 6.9 0.001 0.005 35.175 35.177 mp_waitall_1 170520 16.6 24.514 33.258 24.514 33.258 prepare_preconditioner 11 7.9 0.000 0.001 31.159 31.205 make_preconditioner 11 8.9 0.000 0.002 31.159 31.205 rebuild_ks_matrix 128 8.3 0.001 0.001 30.678 31.069 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.022 30.677 31.068 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.765 30.231 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.650 28.008 multiply_cannon_multrec 20056 15.6 13.543 16.544 22.175 25.106 multiply_cannon_metrocomm3 20056 15.6 0.061 0.063 14.878 23.675 qs_ot_get_derivative 117 11.6 0.002 0.002 22.528 22.874 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.841 20.848 apply_single 128 13.6 0.001 0.001 19.840 20.848 qs_ot_get_p 128 10.4 0.001 0.001 19.581 20.031 ot_diis_step 117 11.6 0.020 0.039 19.600 19.616 multiply_cannon_sync_h2d 20056 15.6 14.332 15.968 14.332 15.968 make_m2s 5014 13.6 0.081 0.085 14.527 15.526 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.392 15.401 make_images 5014 14.6 1.168 1.271 14.293 15.288 sum_up_and_integrate 128 10.3 0.134 0.146 14.619 14.645 cp_fm_cholesky_invert 11 10.9 14.517 14.526 14.517 14.526 integrate_v_rspace 128 11.3 0.004 0.005 14.484 14.511 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.383 14.385 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.239 14.272 calculate_rho_elec 128 8.7 0.132 0.147 14.239 14.272 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.227 11.229 cp_fm_redistribute_end 83 14.4 4.240 11.160 4.255 11.161 cp_fm_diag_elpa_base 83 14.4 6.475 10.571 6.882 11.036 init_scf_run 11 5.9 0.000 0.001 10.372 10.372 scf_env_initial_rho_setup 11 6.9 0.001 0.004 10.372 10.372 make_images_data 5014 15.6 0.061 0.068 8.988 10.254 hybrid_alltoall_any 5200 16.5 0.433 1.985 7.941 9.484 density_rs2pw 128 9.7 0.006 0.006 7.180 9.172 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.836 9.097 pw_transfer 1547 11.6 0.087 0.108 8.894 9.009 multiply_cannon_metrocomm4 17549 15.6 0.061 0.070 3.424 8.900 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.668 8.791 mp_irecv_dv 50230 16.2 3.302 8.654 3.302 8.654 dbcsr_mm_accdrv_process 41502 16.2 4.356 4.990 8.083 8.279 fft_wrap_pw1pw2_140 523 13.2 0.478 0.521 7.661 7.786 grid_integrate_task_list 128 12.3 7.288 7.734 7.288 7.734 cp_fm_upper_to_full 105 14.5 5.789 7.518 5.789 7.518 cp_fm_cholesky_decompose 22 10.9 7.442 7.477 7.442 7.477 wfi_extrapolate 11 7.9 0.001 0.003 7.387 7.387 rs_pw_transfer 1046 11.9 0.014 0.015 5.169 7.129 fft3d_ps 1291 14.7 2.666 2.895 6.932 7.026 dbcsr_complete_redistribute 395 12.7 1.166 1.190 4.561 6.350 calculate_dm_sparse 128 9.5 0.001 0.001 5.701 5.778 grid_collocate_task_list 128 9.7 4.896 5.735 4.896 5.735 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.333 5.338 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.417 5.209 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.484 5.183 potential_pw2rs 128 12.3 0.020 0.022 4.790 4.802 mp_alltoall_d11v 2415 14.1 4.082 4.745 4.082 4.745 mp_allgather_i34 2507 14.6 1.812 4.655 1.812 4.655 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.485 4.597 mp_sum_l 7870 13.0 3.122 4.428 3.122 4.428 mp_waitany 11748 13.9 2.362 4.371 2.362 4.371 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.375 4.145 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.985 4.010 mp_alltoall_i22 716 14.1 1.969 3.897 1.969 3.897 rs_pw_transfer_RS2PW_140 139 11.5 0.332 0.354 1.926 3.869 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 3.776 3.777 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.542 3.580 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.460000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=886.818182, yerr=13.299475 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 4.387845E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 6033792 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.1 marketing flops 145.664755E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 1.155293E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155960 MPI messages size (bytes): total size 2.039892E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.764674E+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 323584 36561747968 131072 < size <= 4194304 723224 792350162944 4194304 < size <= 16777216 70800 669922351760 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4125 56653. MP_Allreduce 11351 1064. MP_Sync 172 MP_Alltoall 1724 12509527. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_comm_split 84 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.097 188.626 188.643 qs_mol_dyn_low 1 2.0 0.003 0.004 188.166 188.179 qs_forces 11 3.9 0.003 0.006 188.056 188.062 qs_energies 11 4.9 0.002 0.004 180.807 180.818 scf_env_do_scf 11 5.9 0.016 0.042 163.979 163.986 velocity_verlet 10 3.0 0.001 0.001 125.709 125.713 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.422 117.424 dbcsr_multiply_generic 2535 12.6 0.191 0.198 79.374 79.958 qs_scf_new_mos 118 7.6 0.001 0.001 79.483 79.723 qs_scf_loop_do_ot 118 8.6 0.001 0.001 79.482 79.723 ot_scf_mini 118 9.6 0.004 0.004 74.960 75.203 multiply_cannon 2535 13.6 0.563 0.602 54.817 56.918 multiply_cannon_loop 2535 14.6 1.186 1.211 51.259 52.687 init_scf_loop 11 6.9 0.001 0.002 46.395 46.396 ot_mini 118 10.6 0.001 0.001 42.322 42.543 prepare_preconditioner 11 7.9 0.000 0.000 42.263 42.280 make_preconditioner 11 8.9 0.002 0.010 42.263 42.280 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.867 40.887 multiply_cannon_multrec 30420 15.6 14.467 19.519 26.448 30.943 rebuild_ks_matrix 129 8.3 0.001 0.001 30.222 30.429 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 30.221 30.429 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.232 27.409 mp_waitall_1 149508 16.7 16.979 27.118 16.979 27.118 qs_ot_get_derivative 118 11.6 0.001 0.002 22.686 22.924 make_m2s 5070 13.6 0.096 0.101 20.240 20.986 make_images 5070 14.6 1.979 2.313 19.930 20.683 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.059 19.573 apply_single 129 13.6 0.001 0.001 19.059 19.573 ot_diis_step 118 11.6 0.017 0.018 19.498 19.500 qs_ot_get_p 129 10.4 0.001 0.001 18.839 19.093 cp_fm_upper_to_full 106 14.7 11.118 16.389 11.118 16.389 cp_fm_cholesky_invert 11 10.9 16.112 16.121 16.112 16.121 sum_up_and_integrate 129 10.3 0.142 0.156 14.945 14.976 multiply_cannon_metrocomm3 30420 15.6 0.048 0.051 6.254 14.861 qs_ot_p2m_diag 84 11.4 0.346 0.394 14.802 14.853 integrate_v_rspace 129 11.3 0.004 0.004 14.802 14.839 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.789 14.837 calculate_rho_elec 129 8.7 0.176 0.192 14.789 14.836 cp_dbcsr_syevd 84 12.4 0.005 0.005 13.510 13.512 dbcsr_complete_redistribute 397 12.7 1.508 1.625 8.935 12.715 multiply_cannon_sync_h2d 30420 15.6 11.834 12.673 11.834 12.673 make_images_data 5070 15.6 0.065 0.070 10.816 12.274 dbcsr_mm_accdrv_process 62852 16.2 7.372 8.435 11.551 12.072 hybrid_alltoall_any 5257 16.5 0.530 2.200 9.793 11.625 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.585 11.352 init_scf_run 11 5.9 0.000 0.001 10.874 10.875 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.874 10.875 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.410 10.412 cp_fm_redistribute_end 84 14.4 1.801 10.343 1.814 10.348 cp_fm_diag_elpa_base 84 14.4 7.914 9.726 8.501 10.219 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.371 10.052 pw_transfer 1559 11.6 0.089 0.108 9.556 9.640 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.423 9.595 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.326 9.417 mp_alltoall_i22 720 14.1 5.538 9.411 5.538 9.411 density_rs2pw 129 9.7 0.006 0.006 7.159 8.490 fft_wrap_pw1pw2_140 527 13.2 0.487 0.498 8.277 8.353 grid_integrate_task_list 129 12.3 7.544 7.919 7.544 7.919 wfi_extrapolate 11 7.9 0.001 0.001 7.709 7.710 cp_fm_cholesky_decompose 22 10.9 7.579 7.684 7.579 7.684 fft3d_ps 1301 14.7 2.800 2.906 7.537 7.617 multiply_cannon_metrocomm4 25350 15.6 0.077 0.086 2.717 6.742 mp_irecv_dv 76889 16.2 2.572 6.485 2.572 6.485 calculate_dm_sparse 129 9.5 0.001 0.001 6.232 6.312 rs_pw_transfer 1054 12.0 0.013 0.015 4.696 6.100 grid_collocate_task_list 129 9.7 5.118 5.804 5.118 5.804 mp_alltoall_d11v 2429 14.1 4.874 5.561 4.874 5.561 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.392 5.441 potential_pw2rs 129 12.3 0.023 0.023 4.711 4.728 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.506 4.508 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.406 4.485 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.339 4.411 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.216 4.278 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.643000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1074.272727, yerr=27.696704 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 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 1.498411E+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 716108580288 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58193. MP_Allreduce 11005 1175. MP_Sync 86 MP_Alltoall 1700 18828189. 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 0.033 0.066 175.335 175.338 qs_mol_dyn_low 1 2.0 0.003 0.003 174.757 174.769 qs_forces 11 3.9 0.003 0.003 174.662 174.666 qs_energies 11 4.9 0.001 0.002 167.038 167.050 scf_env_do_scf 11 5.9 0.001 0.001 149.715 149.719 velocity_verlet 10 3.0 0.001 0.001 114.029 114.033 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 113.795 113.797 qs_scf_new_mos 116 7.6 0.001 0.001 74.872 75.000 qs_scf_loop_do_ot 116 8.6 0.001 0.001 74.871 74.999 dbcsr_multiply_generic 2485 12.5 0.182 0.186 74.115 74.640 ot_scf_mini 116 9.6 0.004 0.004 70.468 70.586 multiply_cannon 2485 13.5 0.581 0.612 54.540 58.774 multiply_cannon_loop 2485 14.5 0.439 0.448 49.784 50.900 ot_mini 116 10.6 0.001 0.001 39.792 39.915 init_scf_loop 11 6.9 0.000 0.000 35.770 35.772 mp_waitall_1 124680 16.7 26.161 34.197 26.161 34.197 prepare_preconditioner 11 7.9 0.000 0.000 31.782 31.816 make_preconditioner 11 8.9 0.000 0.000 31.782 31.816 rebuild_ks_matrix 127 8.3 0.001 0.001 30.143 30.274 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 30.143 30.273 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.655 29.928 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.359 27.481 multiply_cannon_multrec 9940 15.5 10.311 15.269 17.536 21.027 qs_ot_get_derivative 116 11.6 0.001 0.002 19.857 19.972 ot_diis_step 116 11.6 0.019 0.020 19.864 19.865 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.446 19.768 apply_single 127 13.6 0.001 0.001 19.446 19.767 multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 12.761 19.746 make_m2s 4970 13.5 0.066 0.070 15.896 18.381 cp_fm_cholesky_invert 11 10.9 18.188 18.194 18.188 18.194 make_images 4970 14.5 2.243 2.613 15.593 18.079 qs_ot_get_p 127 10.4 0.001 0.001 17.863 18.011 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.517 15.561 calculate_rho_elec 127 8.7 0.257 0.266 15.517 15.561 sum_up_and_integrate 127 10.3 0.179 0.189 15.241 15.286 integrate_v_rspace 127 11.3 0.004 0.004 15.061 15.110 qs_ot_p2m_diag 82 11.4 0.489 0.494 14.101 14.118 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.983 12.984 make_images_data 4970 15.5 0.051 0.059 9.681 12.281 hybrid_alltoall_any 5155 16.4 0.840 3.808 9.538 12.143 multiply_cannon_sync_h2d 9940 15.5 11.441 11.965 11.441 11.965 init_scf_run 11 5.9 0.000 0.001 10.507 10.508 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.507 10.507 pw_transfer 1535 11.6 0.085 0.096 10.018 10.060 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.976 9.989 cp_fm_diag_elpa_base 82 14.4 9.734 9.814 9.969 9.982 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.797 9.846 fft_wrap_pw1pw2_140 519 13.2 0.492 0.510 8.632 8.680 grid_integrate_task_list 127 12.3 7.697 8.131 7.697 8.131 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.957 8.046 cp_fm_cholesky_decompose 22 10.9 7.928 8.014 7.928 8.014 fft3d_ps 1281 14.7 2.687 2.775 7.972 7.996 density_rs2pw 127 9.7 0.005 0.006 7.133 7.988 dbcsr_mm_accdrv_process 20590 16.1 2.640 3.435 6.860 7.474 wfi_extrapolate 11 7.9 0.001 0.001 7.472 7.472 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.433 7.369 mp_allgather_i34 2485 14.5 2.977 7.228 2.977 7.228 calculate_dm_sparse 127 9.5 0.001 0.001 6.104 6.187 mp_alltoall_d11v 2401 14.1 5.176 6.140 5.176 6.140 grid_collocate_task_list 127 9.7 5.348 6.004 5.348 6.004 dbcsr_complete_redistribute 393 12.7 2.132 2.276 5.315 5.714 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.316 5.317 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.203 5.210 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.870 5.136 rs_pw_transfer 1038 11.9 0.012 0.013 4.215 5.118 mp_irecv_dv 28618 15.9 1.833 5.053 1.833 5.053 potential_pw2rs 127 12.3 0.026 0.027 4.699 4.717 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.048 4.081 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.560 3.893 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.478 3.812 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.713 3.758 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.686 3.699 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.575 3.662 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.501 3.536 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=175.338000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1403.090909, yerr=41.425628 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_performance_tests/20/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 11.785520E+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 1979552 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.3 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 3.076641E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101080 MPI messages size (bytes): total size 1.144901E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.326685E+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 45568 35366371328 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726591885696 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 58831. MP_Allreduce 11057 1512. MP_Sync 87 MP_Alltoall 1724 36993717. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.095 300.118 300.125 qs_mol_dyn_low 1 2.0 0.005 0.007 299.383 299.395 qs_forces 11 3.9 0.003 0.005 299.291 299.293 qs_energies 11 4.9 0.001 0.001 289.927 289.940 scf_env_do_scf 11 5.9 0.001 0.001 267.740 267.749 velocity_verlet 10 3.0 0.001 0.001 216.333 216.341 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 143.126 143.127 init_scf_loop 11 6.9 0.000 0.000 124.344 124.346 prepare_preconditioner 11 7.9 0.000 0.000 119.294 119.322 make_preconditioner 11 8.9 0.000 0.000 119.294 119.322 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.830 116.411 qs_scf_new_mos 118 7.6 0.001 0.001 91.666 91.759 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.665 91.758 ot_scf_mini 118 9.6 0.004 0.004 86.847 86.887 dbcsr_multiply_generic 2527 12.6 0.222 0.230 84.147 84.749 cp_fm_upper_to_full 105 14.8 52.888 75.292 52.888 75.292 multiply_cannon 2527 13.6 0.714 0.779 59.049 59.826 multiply_cannon_loop 2527 14.6 0.476 0.486 55.248 56.665 ot_mini 118 10.6 0.001 0.001 45.079 45.109 dbcsr_complete_redistribute 395 12.7 3.955 3.997 29.065 42.017 copy_fm_to_dbcsr 209 11.7 0.002 0.002 25.690 38.638 rebuild_ks_matrix 129 8.3 0.001 0.001 38.558 38.625 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 38.557 38.624 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.417 36.240 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.541 35.607 mp_alltoall_i22 718 14.1 21.230 34.069 21.230 34.069 cp_fm_cholesky_invert 11 10.9 33.780 33.787 33.780 33.787 mp_waitall_1 104500 16.8 28.864 32.447 28.864 32.447 qs_ot_get_p 129 10.4 0.001 0.001 26.041 26.132 qs_ot_get_derivative 118 11.6 0.002 0.002 24.435 24.474 qs_ot_p2m_diag 83 11.4 0.878 0.882 21.952 21.981 make_m2s 5054 13.6 0.077 0.080 20.367 21.413 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.031 21.048 calculate_rho_elec 129 8.7 0.486 0.487 21.030 21.048 make_images 5054 14.6 3.754 3.882 19.885 20.933 ot_diis_step 118 11.6 0.022 0.022 20.604 20.605 multiply_cannon_metrocomm3 10108 15.6 0.025 0.025 18.989 20.225 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.198 20.199 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.845 20.057 apply_single 129 13.6 0.001 0.001 19.845 20.057 sum_up_and_integrate 129 10.3 0.324 0.325 19.705 19.783 integrate_v_rspace 129 11.3 0.004 0.004 19.381 19.459 multiply_cannon_multrec 10108 15.6 10.528 12.390 17.954 18.064 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.970 16.972 cp_fm_diag_elpa_base 83 14.4 12.566 14.152 16.966 16.966 multiply_cannon_sync_h2d 10108 15.6 15.781 15.794 15.781 15.794 hybrid_alltoall_any 5240 16.5 1.311 3.051 11.237 12.978 make_images_data 5054 15.6 0.061 0.065 11.111 12.965 pw_transfer 1559 11.6 0.094 0.095 12.500 12.512 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 12.262 12.274 init_scf_run 11 5.9 0.000 0.001 12.114 12.114 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.113 12.114 fft_wrap_pw1pw2_140 527 13.2 0.546 0.550 10.880 10.904 fft3d_ps 1301 14.7 2.763 2.777 10.282 10.296 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.454 9.484 wfi_extrapolate 11 7.9 0.001 0.001 9.038 9.038 dbcsr_mm_accdrv_process 20926 16.1 3.787 5.453 7.186 9.036 cp_fm_cholesky_decompose 22 10.9 8.942 8.970 8.942 8.970 mp_alltoall_d11v 2423 14.1 8.077 8.919 8.077 8.919 grid_integrate_task_list 129 12.3 8.634 8.808 8.634 8.808 density_rs2pw 129 9.7 0.005 0.005 8.525 8.645 qs_energies_init_hamiltonians 11 5.9 0.035 0.041 8.119 8.125 calculate_dm_sparse 129 9.5 0.001 0.001 6.646 6.730 grid_collocate_task_list 129 9.7 6.408 6.440 6.408 6.440 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.231 6.330 rs_scatter_matrices 140 9.7 3.610 4.566 6.071 6.299 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.036 6.110 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=300.125000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2716.272727, yerr=187.431971 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 1.262100E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.046 85.453 85.454 qs_energies 1 2.0 0.000 0.001 84.870 84.877 ls_scf 1 3.0 0.000 0.001 83.864 83.871 dbcsr_multiply_generic 111 6.7 0.015 0.015 72.572 72.766 multiply_cannon 111 7.7 0.018 0.021 55.872 57.042 multiply_cannon_loop 111 8.7 0.209 0.221 52.463 53.657 ls_scf_main 1 4.0 0.000 0.002 52.292 52.292 density_matrix_trs4 2 5.0 0.002 0.004 46.777 46.858 ls_scf_init_scf 1 4.0 0.000 0.001 28.545 28.546 ls_scf_init_matrix_S 1 5.0 0.000 0.002 27.147 27.190 mp_waitall_1 11031 10.9 22.543 26.173 22.543 26.173 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.942 24.964 multiply_cannon_multrec 2664 9.7 8.156 8.868 15.438 17.109 multiply_cannon_sync_h2d 2664 9.7 13.668 15.662 13.668 15.662 make_m2s 222 7.7 0.008 0.011 13.083 13.589 make_images 222 8.7 0.099 0.109 13.060 13.568 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.739 12.849 make_images_data 222 9.7 0.004 0.005 7.666 8.168 hybrid_alltoall_any 227 10.6 0.215 1.830 6.616 8.059 dbcsr_mm_accdrv_process 4760 10.4 0.512 0.651 6.902 7.838 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.468 7.798 dbcsr_mm_accdrv_process_sort 4760 11.4 6.191 7.070 6.191 7.070 calculate_norms 4752 9.8 5.507 6.147 5.507 6.147 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.018 5.145 mp_sum_l 807 5.4 3.080 4.442 3.080 4.442 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.310 3.542 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.053 3.416 mp_irecv_dv 6231 10.9 2.034 3.391 2.034 3.391 make_images_sizes 222 9.7 0.000 0.000 0.694 3.285 mp_alltoall_i44 222 10.7 0.694 3.284 0.694 3.284 arnoldi_extremal 4 6.8 0.000 0.000 3.195 3.223 arnoldi_normal_ev 4 7.8 0.001 0.003 3.195 3.223 build_subspace 16 8.4 0.009 0.012 3.102 3.105 ls_scf_post 1 4.0 0.000 0.001 3.027 3.034 ls_scf_store_result 1 5.0 0.000 0.000 2.846 2.885 dbcsr_special_finalize 555 9.7 0.005 0.006 2.369 2.739 dbcsr_merge_single_wm 555 10.7 0.457 0.593 2.361 2.731 make_images_pack 222 9.7 2.208 2.629 2.210 2.630 dbcsr_matrix_vector_mult 304 9.0 0.005 0.012 2.309 2.547 dbcsr_sort_data 658 11.4 2.161 2.466 2.161 2.466 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.458 2.071 2.460 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.292 2.356 buffer_matrices_ensure_size 222 8.7 1.749 2.085 1.749 2.085 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.939 1.942 rebuild_ks_matrix 3 7.3 0.000 0.000 1.930 1.932 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.930 1.932 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.454000, 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 2.104885E+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 0.040 0.130 91.106 91.106 qs_energies 1 2.0 0.000 0.000 90.379 90.383 ls_scf 1 3.0 0.006 0.050 89.061 89.065 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.000 75.319 multiply_cannon 111 7.7 0.028 0.039 53.114 56.131 ls_scf_main 1 4.0 0.000 0.002 54.713 54.718 multiply_cannon_loop 111 8.7 0.116 0.122 49.823 52.859 density_matrix_trs4 2 5.0 0.002 0.003 48.974 49.160 ls_scf_init_scf 1 4.0 0.000 0.000 30.817 30.819 mp_waitall_1 9105 10.9 20.917 29.855 20.917 29.855 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.584 29.680 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.178 27.196 multiply_cannon_multrec 1332 9.7 13.069 16.406 22.248 26.756 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.726 20.769 make_m2s 222 7.7 0.006 0.007 15.224 15.817 make_images 222 8.7 1.570 1.974 15.194 15.787 dbcsr_mm_accdrv_process 4041 10.4 0.267 0.453 8.781 10.342 dbcsr_mm_accdrv_process_sort 4041 11.4 8.374 9.890 8.374 9.890 make_images_data 222 9.7 0.004 0.004 8.610 9.616 hybrid_alltoall_any 227 10.6 0.519 2.485 8.000 8.940 mp_sum_l 807 5.4 5.415 8.304 5.415 8.304 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.244 7.727 mp_irecv_dv 3311 11.0 3.224 7.660 3.224 7.660 calculate_norms 2376 9.8 5.999 6.784 5.999 6.784 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.083 6.618 multiply_cannon_sync_h2d 1332 9.7 4.835 6.073 4.835 6.073 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.063 5.274 arnoldi_extremal 4 6.8 0.000 0.000 4.682 4.705 arnoldi_normal_ev 4 7.8 0.001 0.005 4.682 4.705 build_subspace 16 8.4 0.014 0.021 4.426 4.429 ls_scf_post 1 4.0 0.000 0.002 3.525 3.535 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.147 3.370 ls_scf_store_result 1 5.0 0.000 0.000 3.240 3.354 dbcsr_matrix_vector_mult_local 304 10.0 2.729 3.211 2.731 3.212 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.210 2.923 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.645 2.730 make_images_pack 222 9.7 2.025 2.380 2.027 2.382 mp_allgather_i34 111 8.7 0.987 2.192 0.987 2.192 dbcsr_sort_data 436 11.2 1.813 2.115 1.813 2.115 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.910 1.912 rebuild_ks_matrix 3 7.3 0.000 0.000 1.897 1.899 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.024 1.897 1.899 dbcsr_data_new 4174 10.1 1.614 1.848 1.614 1.848 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.106000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1792.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 2.698621E+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 0.060 0.085 95.352 95.354 qs_energies 1 2.0 0.000 0.000 94.508 94.512 ls_scf 1 3.0 0.000 0.001 93.100 93.103 dbcsr_multiply_generic 111 6.7 0.016 0.016 77.700 77.972 ls_scf_main 1 4.0 0.000 0.000 58.473 58.476 multiply_cannon 111 7.7 0.040 0.104 53.118 57.208 multiply_cannon_loop 111 8.7 0.100 0.108 49.583 53.894 density_matrix_trs4 2 5.0 0.002 0.003 52.485 52.666 mp_waitall_1 7281 11.0 24.632 34.543 24.632 34.543 ls_scf_init_scf 1 4.0 0.001 0.004 31.067 31.070 ls_scf_init_matrix_S 1 5.0 0.000 0.003 29.807 29.873 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.423 27.437 multiply_cannon_multrec 888 9.7 12.484 15.214 20.963 24.296 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.602 23.406 make_m2s 222 7.7 0.006 0.007 17.492 18.699 make_images 222 8.7 1.971 2.281 17.453 18.657 hybrid_alltoall_any 227 10.6 0.622 2.856 9.710 11.170 make_images_data 222 9.7 0.003 0.004 10.076 11.134 mp_sum_l 807 5.4 5.539 9.303 5.539 9.303 dbcsr_mm_accdrv_process 3754 10.4 0.234 0.414 8.016 9.240 dbcsr_mm_accdrv_process_sort 3754 11.4 7.646 8.827 7.646 8.827 multiply_cannon_sync_h2d 888 9.7 6.050 7.523 6.050 7.523 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.316 7.395 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.471 7.029 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.580 6.983 mp_irecv_dv 2335 11.1 2.455 6.976 2.455 6.976 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.919 5.145 arnoldi_extremal 4 6.8 0.000 0.000 5.127 5.145 arnoldi_normal_ev 4 7.8 0.001 0.005 5.127 5.145 build_subspace 16 8.4 0.014 0.020 4.825 4.831 calculate_norms 1584 9.8 4.305 4.672 4.305 4.672 mp_allgather_i34 111 8.7 1.379 3.961 1.379 3.961 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.450 3.771 dbcsr_matrix_vector_mult_local 304 10.0 3.005 3.567 3.007 3.569 ls_scf_post 1 4.0 0.000 0.001 3.560 3.566 ls_scf_store_result 1 5.0 0.000 0.000 3.300 3.383 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.858 2.975 make_images_sizes 222 9.7 0.000 0.000 1.098 2.245 mp_alltoall_i44 222 10.7 1.098 2.245 1.098 2.245 make_images_pack 222 9.7 1.814 2.150 1.817 2.152 dbcsr_sort_data 325 11.1 1.891 2.133 1.891 2.133 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.994 1.996 rebuild_ks_matrix 3 7.3 0.000 0.000 1.975 1.978 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.014 1.975 1.978 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.354000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 3.334009E+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 0.135 0.197 97.035 97.074 qs_energies 1 2.0 0.000 0.000 96.165 96.169 ls_scf 1 3.0 0.000 0.001 94.503 94.509 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.080 78.346 ls_scf_main 1 4.0 0.000 0.000 58.655 58.655 multiply_cannon 111 7.7 0.068 0.152 51.491 56.009 density_matrix_trs4 2 5.0 0.002 0.003 52.501 52.623 multiply_cannon_loop 111 8.7 0.114 0.125 46.365 48.999 ls_scf_init_scf 1 4.0 0.000 0.002 32.540 32.542 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.291 31.359 mp_waitall_1 6369 11.0 22.567 29.295 22.567 29.295 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.831 28.847 multiply_cannon_multrec 1332 9.7 14.173 17.395 21.990 24.680 make_m2s 222 7.7 0.007 0.007 21.027 22.504 make_images 222 8.7 3.143 3.598 20.976 22.456 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.175 17.188 make_images_data 222 9.7 0.004 0.004 11.730 13.358 hybrid_alltoall_any 227 10.6 0.797 3.777 11.084 12.812 dbcsr_mm_accdrv_process 3641 10.4 0.228 0.402 7.457 8.977 dbcsr_mm_accdrv_process_sort 3641 11.4 7.083 8.569 7.083 8.569 mp_sum_l 807 5.4 3.980 7.500 3.980 7.500 multiply_cannon_sync_h2d 1332 9.7 5.506 6.177 5.506 6.177 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.068 6.047 mp_irecv_dv 3229 10.9 2.045 5.956 2.045 5.956 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.029 5.888 arnoldi_extremal 4 6.8 0.000 0.000 5.322 5.336 arnoldi_normal_ev 4 7.8 0.001 0.004 5.322 5.336 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.490 5.076 build_subspace 16 8.4 0.014 0.021 4.984 4.992 mp_allgather_i34 111 8.7 2.245 4.826 2.245 4.826 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.548 4.701 calculate_norms 2376 9.8 4.197 4.515 4.197 4.515 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.599 3.931 dbcsr_matrix_vector_mult_local 304 10.0 3.170 3.680 3.172 3.682 dbcsr_sort_data 658 11.4 3.059 3.359 3.059 3.359 ls_scf_post 1 4.0 0.000 0.001 3.308 3.312 dbcsr_special_finalize 555 9.7 0.006 0.007 2.794 3.112 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.055 3.111 dbcsr_merge_single_wm 555 10.7 0.532 0.649 2.786 3.103 ls_scf_store_result 1 5.0 0.000 0.000 3.002 3.061 dbcsr_data_release 10477 10.7 1.577 2.438 1.577 2.438 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.991 1.993 dbcsr_finalize 304 7.8 0.049 0.061 1.802 1.987 rebuild_ks_matrix 3 7.3 0.000 0.000 1.968 1.970 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.968 1.970 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.074000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2711.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 4.632953E+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 0.043 0.083 98.969 98.969 qs_energies 1 2.0 0.000 0.000 98.118 98.120 ls_scf 1 3.0 0.000 0.000 96.179 96.184 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.445 77.674 ls_scf_main 1 4.0 0.000 0.000 61.879 61.880 multiply_cannon 111 7.7 0.086 0.170 54.770 59.897 density_matrix_trs4 2 5.0 0.002 0.003 54.587 54.671 multiply_cannon_loop 111 8.7 0.069 0.078 50.222 51.574 mp_waitall_1 5436 11.0 26.066 31.280 26.066 31.280 ls_scf_init_scf 1 4.0 0.000 0.000 30.707 30.712 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.388 29.425 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.249 27.255 multiply_cannon_multrec 444 9.7 14.106 16.552 21.110 24.497 make_m2s 222 7.7 0.004 0.005 17.826 20.341 make_images 222 8.7 3.728 4.425 17.765 20.282 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.805 15.227 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.950 14.466 make_images_data 222 9.7 0.003 0.004 10.113 12.557 hybrid_alltoall_any 227 10.6 0.791 3.794 9.763 12.332 multiply_cannon_sync_h2d 444 9.7 6.543 8.941 6.543 8.941 dbcsr_mm_accdrv_process 3003 10.4 0.165 0.342 6.706 7.826 dbcsr_mm_accdrv_process_sort 3003 11.4 6.391 7.481 6.391 7.481 mp_allgather_i34 111 8.7 2.782 6.984 2.782 6.984 arnoldi_extremal 4 6.8 0.000 0.000 5.834 5.842 arnoldi_normal_ev 4 7.8 0.002 0.005 5.834 5.842 mp_sum_l 807 5.4 2.916 5.644 2.916 5.644 build_subspace 16 8.4 0.015 0.019 5.444 5.456 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.564 4.728 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.639 4.419 mp_irecv_dv 1241 11.2 1.619 4.399 1.619 4.399 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 4.164 4.376 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.023 4.292 dbcsr_matrix_vector_mult_local 304 10.0 3.650 4.118 3.652 4.121 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.698 3.796 calculate_norms 792 9.8 3.533 3.665 3.533 3.665 make_images_sizes 222 9.7 0.000 0.000 1.064 3.640 mp_alltoall_i44 222 10.7 1.064 3.639 1.064 3.639 ls_scf_post 1 4.0 0.000 0.000 3.593 3.595 ls_scf_store_result 1 5.0 0.000 0.000 3.354 3.402 dbcsr_finalize 304 7.8 0.062 0.078 2.200 2.260 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.232 2.234 rebuild_ks_matrix 3 7.3 0.000 0.000 2.200 2.202 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.200 2.202 dbcsr_merge_all 275 8.9 0.474 0.527 2.049 2.083 dbcsr_data_release 10123 10.8 1.330 2.015 1.330 2.015 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.969000, 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/1ed42ca0d557d7afcb75616fb795939b0a2cd730_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 8.710955E+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 0.082 0.110 107.896 107.897 qs_energies 1 2.0 0.000 0.000 106.396 106.415 ls_scf 1 3.0 0.000 0.000 103.417 103.436 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.021 77.159 ls_scf_main 1 4.0 0.000 0.000 65.591 65.592 density_matrix_trs4 2 5.0 0.002 0.003 56.315 56.380 multiply_cannon 111 7.7 0.139 0.201 49.487 51.184 multiply_cannon_loop 111 8.7 0.068 0.071 46.070 47.293 ls_scf_init_scf 1 4.0 0.000 0.000 34.176 34.176 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.516 32.531 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.605 29.615 mp_waitall_1 4527 11.1 21.695 25.736 21.695 25.736 make_m2s 222 7.7 0.005 0.005 23.730 24.664 make_images 222 8.7 4.594 4.995 23.624 24.558 multiply_cannon_multrec 444 9.7 17.863 18.547 22.495 23.097 hybrid_alltoall_any 227 10.6 1.662 3.629 12.811 15.400 make_images_data 222 9.7 0.003 0.003 12.986 15.346 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.123 11.057 multiply_cannon_sync_h2d 444 9.7 8.849 8.898 8.849 8.898 arnoldi_extremal 4 6.8 0.000 0.000 7.224 7.235 arnoldi_normal_ev 4 7.8 0.008 0.019 7.224 7.235 build_subspace 16 8.4 0.026 0.037 6.664 6.677 dbcsr_matrix_vector_mult 304 9.0 0.016 0.032 5.332 5.467 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.101 5.361 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.248 5.339 dbcsr_matrix_vector_mult_local 304 10.0 4.903 5.188 4.905 5.191 dbcsr_mm_accdrv_process 1814 10.4 0.259 0.423 4.458 4.678 dbcsr_mm_accdrv_process_sort 1814 11.4 4.112 4.255 4.112 4.255 ls_scf_post 1 4.0 0.000 0.000 3.650 3.669 make_images_sizes 222 9.7 0.000 0.000 1.411 3.467 mp_alltoall_i44 222 10.7 1.411 3.466 1.411 3.466 ls_scf_store_result 1 5.0 0.000 0.000 3.395 3.407 mp_allgather_i34 111 8.7 1.064 3.386 1.064 3.386 calculate_norms 792 9.8 3.240 3.283 3.240 3.283 dbcsr_finalize 304 7.8 0.082 0.089 3.092 3.178 dbcsr_merge_all 275 8.9 0.892 0.918 2.878 2.960 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.948 2.948 dbcsr_complete_redistribute 5 7.6 1.433 1.480 2.764 2.878 dbcsr_data_release 12724 10.6 2.333 2.870 2.333 2.870 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.585 2.587 matrix_ls_to_qs 2 6.0 0.000 0.000 2.414 2.535 rebuild_ks_matrix 3 7.3 0.000 0.000 2.519 2.520 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.519 2.520 dbcsr_sort_data 325 11.1 2.442 2.504 2.442 2.504 mp_sum_l 807 5.4 1.486 2.457 1.486 2.457 dbcsr_new_transposed 4 7.5 0.244 0.252 2.284 2.301 dbcsr_frobenius_norm 74 6.6 2.054 2.132 2.195 2.238 dbcsr_add_d 103 6.2 0.000 0.000 2.135 2.210 dbcsr_add_anytype 103 7.2 0.860 0.892 2.134 2.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.897000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6838.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 1ed42ca0d557d7afcb75616fb795939b0a2cd730 Summary: empty Status: OK