=== 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: 4989f366a70aed8d65b3fd87422cb34b918a69e1 ################# 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.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # 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 (15.12.2022) # # \ 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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001.rc2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/01 job id: 43620174 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/02 job id: 43620178 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/03 job id: 43620179 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/04 job id: 43620182 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/05 job id: 43620184 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/06 job id: 43620186 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/07 job id: 43620189 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/08 job id: 43620191 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/09 job id: 43620193 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/10 job id: 43620195 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/11 job id: 43620197 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/12 job id: 43620201 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/13 job id: 43620205 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/14 job id: 43620209 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/15 job id: 43620211 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/16 job id: 43620213 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/17 job id: 43620215 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/18 job id: 43620217 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/19 job id: 43620219 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/20 job id: 43620221 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/21 job id: 43620223 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/22 job id: 43620226 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/23 job id: 43620228 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/24 job id: 43620230 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/25 job id: 43620232 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/26 job id: 43620233 --- 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 0.033 133.388 133.389 farming_run 1 2.0 132.754 132.756 133.359 133.363 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.462952E+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 0.011 0.027 115.809 115.809 qs_energies 1 2.0 0.000 0.000 115.529 115.533 mp2_main 1 3.0 0.000 0.000 113.646 113.651 mp2_gpw_main 1 4.0 0.029 0.038 112.716 112.720 mp2_ri_gpw_compute_in 1 5.0 0.180 0.205 93.731 94.177 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.506 55.955 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.169 41.805 47.213 get_2c_integrals 1 6.0 0.001 0.010 37.483 38.044 integrate_v_rspace 273 8.0 0.439 0.451 25.149 30.313 pw_transfer 6555 10.6 0.376 0.385 27.367 27.855 grid_integrate_task_list 273 9.0 20.961 26.613 20.961 26.613 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.020 26.537 fft_wrap_pw1pw2_100 2178 12.4 1.182 1.388 23.586 24.096 compute_2c_integrals 1 7.0 0.019 0.022 19.689 19.706 compute_2c_integrals_loop_lm 1 8.0 0.006 0.007 18.909 19.359 mp2_eri_2c_integrate_gpw 1 9.0 2.402 2.453 18.903 19.352 rpa_ri_compute_en 1 5.0 0.005 0.007 18.867 19.038 cp_fm_cholesky_decompose 12 8.2 17.794 18.377 17.794 18.377 cholesky_decomp 1 7.0 0.000 0.000 16.641 17.217 fft3d_s 5443 13.4 16.148 16.606 16.169 16.626 ao_to_mo_and_store_B_mult_1 272 7.0 10.866 15.593 10.866 15.593 calculate_wavefunction 272 8.0 5.444 5.602 12.567 13.205 rpa_num_int 1 6.0 0.001 0.012 10.624 10.639 rpa_num_int_RPA_matrix_operati 8 7.0 0.004 0.007 10.549 10.614 calc_mat_Q 8 8.0 0.000 0.000 9.338 9.483 contract_S_to_Q 8 9.0 0.000 0.000 8.758 8.902 calc_potential_gpw 544 9.5 0.005 0.006 8.270 8.687 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.208 8.494 parallel_gemm_fm 14 9.1 0.000 0.000 8.346 8.478 parallel_gemm_fm_cosma 14 10.1 8.346 8.478 8.346 8.478 potential_pw2rs 545 10.0 0.107 0.108 7.668 8.302 collocate_single_gaussian 272 10.0 0.041 0.043 7.471 7.727 create_integ_mat 1 6.0 0.014 0.026 7.695 7.704 array2fm 1 7.0 0.000 0.000 6.705 7.181 pw_scatter_s 2720 13.7 4.432 4.700 4.432 4.700 pw_gather_s 2722 13.2 3.891 4.365 3.891 4.365 array2fm_buffer_send 1 8.0 3.004 3.152 3.004 3.152 pw_poisson_solve 545 10.5 1.119 1.170 2.170 2.378 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.720132, 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/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 0.027 0.043 397.396 397.398 farming_run 1 2.0 396.649 396.655 397.354 397.357 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.226453E+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 11464651. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.044 209.731 209.732 qs_energies 1 2.0 0.000 0.000 209.520 209.526 scf_env_do_scf 1 3.0 0.000 0.000 106.382 106.382 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.397 105.405 rebuild_ks_matrix 4 6.0 0.000 0.000 105.396 105.404 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 105.396 105.404 hfx_ks_matrix 4 8.0 0.001 0.001 105.026 105.029 integrate_four_center 4 9.0 0.142 0.455 105.025 105.029 mp2_main 1 3.0 0.000 0.000 102.854 102.860 mp2_gpw_main 1 4.0 0.038 0.054 102.024 102.034 integrate_four_center_main 4 10.0 0.101 0.450 96.732 99.481 integrate_four_center_bin 264 11.0 96.631 99.307 96.631 99.307 init_scf_loop 1 4.0 0.000 0.000 92.258 92.258 mp2_ri_gpw_compute_in 1 5.0 0.072 0.134 74.853 75.953 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.046 54.521 55.622 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.170 42.198 47.245 integrate_v_rspace 95 8.0 0.399 0.572 28.571 33.458 pw_transfer 2240 10.6 0.145 0.163 29.842 30.228 ao_to_mo_and_store_B_mult_1 91 7.0 10.627 29.531 10.627 29.531 fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.871 29.243 grid_integrate_task_list 95 9.0 23.875 28.959 23.875 28.959 mp2_ri_gpw_compute_en 1 5.0 0.056 0.064 27.003 28.802 fft_wrap_pw1pw2_100 730 12.4 1.246 1.408 26.612 26.975 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.846 2.220 25.264 25.275 get_2c_integrals 1 6.0 0.001 0.012 20.238 20.263 compute_2c_integrals 1 7.0 0.011 0.056 19.214 19.225 compute_2c_integrals_loop_lm 1 8.0 0.006 0.011 18.788 19.023 mp2_eri_2c_integrate_gpw 1 9.0 1.754 1.828 18.783 19.012 fft3d_s 1823 13.4 18.396 18.727 18.409 18.740 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.122 14.122 calculate_wavefunction 91 8.0 2.018 2.054 9.737 9.982 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.578 8.722 9.211 potential_pw2rs 186 10.0 0.033 0.035 8.594 9.162 mp2_ri_gpw_compute_en_comm 22 7.0 0.504 0.526 8.303 8.702 local_gemm 172 8.0 8.166 8.643 8.166 8.643 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.184 8.604 collocate_single_gaussian 91 10.0 0.018 0.049 7.849 8.102 calc_potential_gpw 182 9.5 0.002 0.002 7.881 8.020 mp_sendrecv_dm3 2068 8.0 6.330 6.772 6.330 6.772 mp2_ri_gpw_compute_en_ener 172 7.0 6.348 6.424 6.348 6.424 mp_sync 38 10.4 2.901 6.150 2.901 6.150 pw_gather_s 912 13.2 4.936 5.388 4.936 5.388 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.033983, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 451.616768E+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 592243. 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 0.022 0.042 51.761 51.762 qs_mol_dyn_low 1 2.0 0.003 0.003 51.523 51.530 qs_forces 11 3.9 0.002 0.002 51.465 51.466 qs_energies 11 4.9 0.001 0.001 49.997 50.015 scf_env_do_scf 11 5.9 0.000 0.001 44.058 44.058 scf_env_do_scf_inner_loop 108 6.5 0.004 0.019 41.922 41.922 dbcsr_multiply_generic 2286 12.5 0.093 0.096 33.103 33.483 qs_scf_new_mos 108 7.5 0.000 0.001 31.853 32.136 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.852 32.135 ot_scf_mini 108 9.5 0.002 0.002 30.241 30.421 multiply_cannon 2286 13.5 0.178 0.185 25.756 27.205 multiply_cannon_loop 2286 14.5 1.484 1.566 25.059 26.526 velocity_verlet 10 3.0 0.003 0.007 25.504 25.505 ot_mini 108 10.5 0.001 0.001 19.232 19.487 qs_ot_get_derivative 108 11.5 0.001 0.001 16.330 16.526 mp_waitall_1 245248 16.5 8.392 14.195 8.392 14.195 multiply_cannon_metrocomm3 54864 15.5 0.067 0.074 5.910 12.567 multiply_cannon_multrec 54864 15.5 4.211 6.451 7.547 10.922 rebuild_ks_matrix 119 8.3 0.000 0.000 7.893 8.034 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.892 8.034 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.958 7.087 mp_sum_l 7207 12.9 5.378 6.967 5.378 6.967 multiply_cannon_sync_h2d 54864 15.5 5.940 6.932 5.940 6.932 qs_ot_get_p 119 10.4 0.001 0.001 6.478 6.784 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.531 5.997 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.512 5.615 init_scf_run 11 5.9 0.000 0.001 4.708 4.709 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.708 4.708 dbcsr_mm_accdrv_process 76910 16.1 1.166 1.795 3.259 4.556 sum_up_and_integrate 119 10.3 0.012 0.014 4.531 4.539 integrate_v_rspace 119 11.3 0.002 0.002 4.519 4.529 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.131 4.247 calculate_rho_elec 119 8.7 0.011 0.016 4.131 4.246 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.698 3.767 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.869 3.072 apply_single 119 13.6 0.000 0.000 2.868 3.072 multiply_cannon_metrocomm1 54864 15.5 0.051 0.058 1.759 3.024 calculate_dm_sparse 119 9.5 0.000 0.000 2.824 2.993 rs_pw_transfer 974 11.9 0.011 0.013 2.840 2.956 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.883 2.884 jit_kernel_multiply 13 15.8 2.031 2.684 2.031 2.684 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.665 2.666 ot_diis_step 108 11.5 0.006 0.006 2.664 2.664 cp_fm_redistribute_end 50 14.0 2.426 2.644 2.432 2.646 cp_fm_diag_elpa_base 50 14.0 0.212 2.557 0.213 2.565 calculate_first_density_matrix 1 7.0 0.000 0.000 2.558 2.561 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.334 2.414 density_rs2pw 119 9.7 0.004 0.004 2.250 2.338 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.273 2.275 acc_transpose_blocks 54864 15.5 0.229 0.249 1.723 2.134 init_scf_loop 11 6.9 0.000 0.000 2.118 2.119 grid_integrate_task_list 119 12.3 2.018 2.108 2.018 2.108 wfi_extrapolate 11 7.9 0.001 0.001 2.092 2.092 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.978 2.044 potential_pw2rs 119 12.3 0.004 0.004 1.900 1.918 mp_sum_d 4125 12.0 1.247 1.821 1.247 1.821 pw_transfer 1439 11.6 0.051 0.055 1.700 1.772 make_m2s 4572 13.5 0.056 0.058 1.667 1.709 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.625 1.700 make_images 4572 14.5 0.133 0.139 1.582 1.624 mp_alltoall_d11v 2130 13.8 1.317 1.483 1.317 1.483 fft3d_ps 1201 14.6 0.358 0.460 1.404 1.468 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.385 1.413 mp_waitany 12084 13.8 1.212 1.367 1.212 1.367 grid_collocate_task_list 119 9.7 1.290 1.360 1.290 1.360 fft_wrap_pw1pw2_140 487 13.2 0.080 0.093 1.252 1.325 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.666 1.075 prepare_preconditioner 11 7.9 0.000 0.000 1.012 1.041 make_preconditioner 11 8.9 0.000 0.000 1.012 1.041 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.762000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.636364, yerr=0.642824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 487.297024E+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 816794. 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 0.073 0.207 40.531 40.533 qs_mol_dyn_low 1 2.0 0.003 0.004 40.080 40.118 qs_forces 11 3.9 0.002 0.005 39.987 39.988 qs_energies 11 4.9 0.004 0.025 37.775 37.793 scf_env_do_scf 11 5.9 0.011 0.064 32.292 32.293 scf_env_do_scf_inner_loop 108 6.5 0.006 0.019 29.411 29.427 dbcsr_multiply_generic 2286 12.5 0.102 0.107 21.858 22.200 qs_scf_new_mos 108 7.5 0.001 0.001 20.331 20.593 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.331 20.593 ot_scf_mini 108 9.5 0.004 0.009 19.427 19.623 velocity_verlet 10 3.0 0.012 0.039 18.462 18.463 multiply_cannon 2286 13.5 0.207 0.214 16.589 18.313 multiply_cannon_loop 2286 14.5 0.895 0.968 15.450 16.804 ot_mini 108 10.5 0.001 0.001 11.971 12.233 mp_waitall_1 200699 16.5 6.007 11.217 6.007 11.217 qs_ot_get_derivative 108 11.5 0.001 0.001 9.498 9.699 multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.271 9.566 multiply_cannon_multrec 27432 15.5 1.981 4.484 5.898 8.807 rebuild_ks_matrix 119 8.3 0.000 0.000 7.788 7.926 qs_ks_build_kohn_sham_matrix 119 9.3 0.026 0.122 7.788 7.925 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.448 6.576 dbcsr_mm_accdrv_process 47894 16.0 3.155 5.311 3.849 5.914 qs_ot_get_p 119 10.4 0.001 0.007 4.812 5.045 sum_up_and_integrate 119 10.3 0.024 0.027 4.607 4.664 integrate_v_rspace 119 11.3 0.002 0.004 4.583 4.644 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.720 4.623 init_scf_run 11 5.9 0.000 0.001 4.205 4.205 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.204 4.205 mp_sum_l 7207 12.9 2.213 4.157 2.213 4.157 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.082 4.149 apply_single 119 13.6 0.000 0.000 3.082 4.149 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.668 3.702 calculate_rho_elec 119 8.7 0.021 0.024 3.667 3.701 qs_ot_p2m_diag 50 11.0 0.008 0.012 3.041 3.059 multiply_cannon_sync_h2d 27432 15.5 2.205 2.923 2.205 2.923 init_scf_loop 11 6.9 0.003 0.021 2.843 2.875 make_m2s 4572 13.5 0.054 0.056 2.630 2.844 rs_pw_transfer 974 11.9 0.010 0.011 2.737 2.837 make_images 4572 14.5 0.202 0.239 2.539 2.752 calculate_first_density_matrix 1 7.0 0.000 0.002 2.645 2.648 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.601 2.601 ot_diis_step 108 11.5 0.011 0.011 2.421 2.422 potential_pw2rs 119 12.3 0.006 0.006 2.349 2.412 pw_transfer 1439 11.6 0.063 0.066 2.210 2.295 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.165 2.258 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.239 2.239 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.226 2.229 cp_fm_redistribute_end 50 14.0 1.851 2.212 1.855 2.213 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 2.121 2.206 cp_fm_diag_elpa_base 50 14.0 0.342 2.102 0.356 2.152 calculate_dm_sparse 119 9.5 0.000 0.000 2.044 2.123 density_rs2pw 119 9.7 0.004 0.004 2.020 2.100 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.010 2.051 grid_integrate_task_list 119 12.3 1.828 1.940 1.828 1.940 fft3d_ps 1201 14.6 0.501 0.553 1.829 1.910 fft_wrap_pw1pw2_140 487 13.2 0.075 0.081 1.686 1.773 prepare_preconditioner 11 7.9 0.000 0.000 1.578 1.607 make_preconditioner 11 8.9 0.001 0.003 1.578 1.607 make_images_data 4572 15.5 0.045 0.053 1.169 1.587 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.480 1.540 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.010 1.521 wfi_extrapolate 11 7.9 0.001 0.001 1.481 1.481 acc_transpose_blocks 27432 15.5 0.107 0.111 1.178 1.477 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.409 1.423 jit_kernel_multiply 7 16.2 0.643 1.380 0.643 1.380 mp_alltoall_d11v 2130 13.8 1.241 1.357 1.241 1.357 mp_allgather_i34 2286 14.5 0.583 1.350 0.583 1.350 grid_collocate_task_list 119 9.7 1.241 1.333 1.241 1.333 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.249 1.257 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.187 1.231 mp_alltoall_z22v 1201 16.6 1.072 1.196 1.072 1.196 mp_sum_d 4125 12.0 0.726 1.139 0.726 1.139 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.997 0.998 make_images_sizes 4572 15.5 0.005 0.005 0.639 0.899 mp_alltoall_i44 4572 16.5 0.635 0.895 0.635 0.895 yz_to_x 368 15.5 0.040 0.047 0.777 0.885 acc_transpose_blocks_kernels 27432 16.5 0.180 0.269 0.653 0.862 arnoldi_extremal 119 11.4 0.006 0.037 0.722 0.828 arnoldi_normal_ev 119 12.4 0.006 0.035 0.717 0.827 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.605 0.768 0.812 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.533000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.454545, yerr=1.616035 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 522.764288E+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 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.036 32.567 32.568 qs_mol_dyn_low 1 2.0 0.003 0.003 32.270 32.277 qs_forces 11 3.9 0.002 0.002 32.214 32.214 qs_energies 11 4.9 0.001 0.001 30.656 30.658 scf_env_do_scf 11 5.9 0.000 0.001 25.139 25.139 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.609 22.610 dbcsr_multiply_generic 2286 12.5 0.095 0.100 16.759 16.825 velocity_verlet 10 3.0 0.002 0.002 15.059 15.060 qs_scf_new_mos 108 7.5 0.001 0.001 14.722 14.735 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.721 14.734 multiply_cannon 2286 13.5 0.195 0.203 13.518 14.256 ot_scf_mini 108 9.5 0.002 0.003 14.009 14.017 multiply_cannon_loop 2286 14.5 0.635 0.669 12.740 13.493 ot_mini 108 10.5 0.001 0.001 8.700 8.710 multiply_cannon_multrec 18288 15.5 1.967 2.894 6.908 7.488 qs_ot_get_derivative 108 11.5 0.001 0.001 7.214 7.222 rebuild_ks_matrix 119 8.3 0.000 0.000 6.285 6.299 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.285 6.298 dbcsr_mm_accdrv_process 38222 16.0 4.209 5.322 4.859 5.669 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.548 5.561 init_scf_run 11 5.9 0.000 0.001 4.357 4.357 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.356 4.357 mp_waitall_1 158411 16.6 2.930 4.301 2.930 4.301 sum_up_and_integrate 119 10.3 0.031 0.032 3.921 3.928 integrate_v_rspace 119 11.3 0.002 0.003 3.890 3.901 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.761 3.392 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.202 3.206 calculate_rho_elec 119 8.7 0.030 0.031 3.202 3.205 qs_ot_get_p 119 10.4 0.001 0.001 3.156 3.174 calculate_first_density_matrix 1 7.0 0.000 0.000 3.142 3.143 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.576 2.882 init_scf_loop 11 6.9 0.000 0.000 2.513 2.514 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.038 2.352 apply_single 119 13.6 0.000 0.000 2.038 2.352 rs_pw_transfer 974 11.9 0.009 0.010 2.213 2.313 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.135 2.136 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.112 2.116 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.987 1.995 make_m2s 4572 13.5 0.045 0.046 1.798 1.950 density_rs2pw 119 9.7 0.004 0.004 1.795 1.899 jit_kernel_multiply 10 16.1 0.599 1.898 0.599 1.898 grid_integrate_task_list 119 12.3 1.798 1.894 1.798 1.894 make_images 4572 14.5 0.191 0.203 1.712 1.862 calculate_dm_sparse 119 9.5 0.000 0.000 1.848 1.857 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.850 1.851 prepare_preconditioner 11 7.9 0.000 0.000 1.739 1.741 make_preconditioner 11 8.9 0.000 0.000 1.739 1.741 pw_transfer 1439 11.6 0.063 0.066 1.717 1.725 potential_pw2rs 119 12.3 0.007 0.007 1.698 1.706 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.595 1.677 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.626 1.636 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.628 1.629 cp_fm_redistribute_end 50 14.0 1.215 1.609 1.216 1.609 multiply_cannon_sync_h2d 18288 15.5 1.409 1.594 1.409 1.594 cp_fm_diag_elpa_base 50 14.0 0.377 1.531 0.391 1.569 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.527 1.531 ot_diis_step 108 11.5 0.011 0.011 1.469 1.469 mp_sum_l 7207 12.9 1.063 1.393 1.063 1.393 fft3d_ps 1201 14.6 0.506 0.523 1.313 1.322 fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 1.291 1.301 acc_transpose_blocks 18288 15.5 0.074 0.077 1.276 1.301 grid_collocate_task_list 119 9.7 1.203 1.295 1.203 1.295 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.229 1.234 wfi_extrapolate 11 7.9 0.001 0.001 1.171 1.171 make_images_data 4572 15.5 0.045 0.049 0.796 0.967 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.934 0.935 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.541 0.932 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.861 0.879 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.680 0.865 acc_transpose_blocks_kernels 18288 16.5 0.209 0.217 0.838 0.856 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.806 0.807 parallel_gemm_fm 81 9.0 0.000 0.000 0.797 0.800 parallel_gemm_fm_cosma 81 10.0 0.797 0.800 0.797 0.800 mp_alltoall_d11v 2130 13.8 0.690 0.783 0.690 0.783 cp_fm_cholesky_invert 11 10.9 0.734 0.738 0.734 0.738 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.656 0.728 make_basis_sm 11 9.8 0.001 0.001 0.724 0.726 mp_alltoall_z22v 1201 16.6 0.655 0.722 0.655 0.722 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.568000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.545455, yerr=1.876342 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 555.220992E+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 0.075 0.128 35.829 35.831 qs_mol_dyn_low 1 2.0 0.004 0.007 35.347 35.355 qs_forces 11 3.9 0.008 0.045 35.136 35.137 qs_energies 11 4.9 0.024 0.095 33.427 33.436 scf_env_do_scf 11 5.9 0.002 0.008 27.333 27.335 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.963 23.964 dbcsr_multiply_generic 2286 12.5 0.109 0.111 18.087 18.206 velocity_verlet 10 3.0 0.001 0.002 17.547 17.555 qs_scf_new_mos 108 7.5 0.001 0.001 15.889 15.941 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.889 15.940 ot_scf_mini 108 9.5 0.003 0.003 14.957 15.002 multiply_cannon 2286 13.5 0.229 0.263 14.504 14.971 multiply_cannon_loop 2286 14.5 0.935 0.960 13.557 13.952 ot_mini 108 10.5 0.001 0.001 9.125 9.185 multiply_cannon_multrec 27432 15.5 2.332 2.994 8.570 8.922 qs_ot_get_derivative 108 11.5 0.001 0.001 7.328 7.376 dbcsr_mm_accdrv_process 47916 15.9 5.268 6.450 6.146 7.340 rebuild_ks_matrix 119 8.3 0.000 0.000 6.462 6.511 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.462 6.511 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.748 5.791 init_scf_run 11 5.9 0.000 0.001 4.377 4.381 scf_env_initial_rho_setup 11 6.9 0.038 0.050 4.377 4.381 sum_up_and_integrate 119 10.3 0.035 0.038 3.693 3.702 integrate_v_rspace 119 11.3 0.002 0.002 3.658 3.667 init_scf_loop 11 6.9 0.001 0.002 3.344 3.344 qs_ot_get_p 119 10.4 0.001 0.001 3.217 3.292 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.245 3.278 calculate_rho_elec 119 8.7 0.040 0.046 3.244 3.278 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.710 3.104 calculate_first_density_matrix 1 7.0 0.006 0.048 2.934 2.943 prepare_preconditioner 11 7.9 0.000 0.000 2.487 2.495 make_preconditioner 11 8.9 0.000 0.001 2.487 2.495 mp_waitall_1 137007 16.6 1.805 2.472 1.805 2.472 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.102 2.421 make_m2s 4572 13.5 0.055 0.057 2.208 2.339 make_images 4572 14.5 0.275 0.335 2.100 2.229 rs_pw_transfer 974 11.9 0.009 0.009 2.036 2.201 calculate_dm_sparse 119 9.5 0.001 0.001 2.137 2.182 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.026 2.142 apply_single 119 13.6 0.000 0.000 2.026 2.142 qs_ot_p2m_diag 50 11.0 0.015 0.022 1.989 1.997 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.920 1.921 grid_integrate_task_list 119 12.3 1.830 1.904 1.830 1.904 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.872 1.897 density_rs2pw 119 9.7 0.004 0.004 1.741 1.865 pw_transfer 1439 11.6 0.063 0.067 1.788 1.818 ot_diis_step 108 11.5 0.012 0.012 1.756 1.756 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.699 1.731 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.673 1.687 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.683 1.684 acc_transpose_blocks 27432 15.5 0.111 0.113 1.545 1.581 jit_kernel_multiply 8 15.8 0.818 1.486 0.818 1.486 potential_pw2rs 119 12.3 0.008 0.009 1.478 1.481 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.460 1.461 cp_fm_redistribute_end 50 14.0 0.968 1.440 0.969 1.440 fft_wrap_pw1pw2_140 487 13.2 0.084 0.093 1.394 1.431 cp_fm_diag_elpa_base 50 14.0 0.450 1.379 0.469 1.417 fft3d_ps 1201 14.6 0.533 0.585 1.380 1.400 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.801 1.366 wfi_extrapolate 11 7.9 0.001 0.001 1.360 1.360 qs_energies_init_hamiltonians 11 5.9 0.020 0.029 1.342 1.348 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.321 1.330 grid_collocate_task_list 119 9.7 1.221 1.329 1.221 1.329 mp_sum_l 7207 12.9 0.974 1.306 0.974 1.306 qs_ot_get_orbitals 108 10.5 0.000 0.001 1.096 1.118 cp_fm_upper_to_full 72 13.5 0.787 1.091 0.787 1.091 dbcsr_complete_redistribute 329 12.2 0.175 0.205 0.818 1.085 mp_sum_d 4123 12.0 0.832 1.083 0.832 1.083 multiply_cannon_sync_h2d 27432 15.5 0.993 1.070 0.993 1.070 make_images_data 4572 15.5 0.045 0.049 0.840 0.979 acc_transpose_blocks_kernels 27432 16.5 0.269 0.278 0.923 0.953 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.726 0.939 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.626 0.884 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.796 0.875 dbcsr_dot_sd 1205 11.9 0.124 0.150 0.657 0.860 qs_env_update_s_mstruct 11 6.9 0.001 0.003 0.804 0.856 mp_alltoall_d11v 2130 13.8 0.734 0.833 0.734 0.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.804 0.809 rs_pw_transfer_RS2PW_140 130 11.5 0.110 0.117 0.613 0.789 mp_waitany 7280 13.7 0.600 0.767 0.600 0.767 mp_alltoall_z22v 1201 16.6 0.728 0.760 0.728 0.760 cp_fm_cholesky_invert 11 10.9 0.724 0.727 0.724 0.727 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.831000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.000000, yerr=2.730301 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 609.378304E+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 0.018 0.053 27.446 27.447 qs_mol_dyn_low 1 2.0 0.003 0.003 27.180 27.187 qs_forces 11 3.9 0.002 0.002 27.124 27.125 qs_energies 11 4.9 0.001 0.001 25.450 25.453 scf_env_do_scf 11 5.9 0.000 0.001 20.696 20.696 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.276 18.277 velocity_verlet 10 3.0 0.002 0.002 13.935 13.937 dbcsr_multiply_generic 2286 12.5 0.102 0.104 12.316 12.393 qs_scf_new_mos 108 7.5 0.001 0.001 10.880 10.906 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.880 10.905 multiply_cannon 2286 13.5 0.229 0.239 9.845 10.297 ot_scf_mini 108 9.5 0.002 0.002 10.209 10.238 multiply_cannon_loop 2286 14.5 0.329 0.340 8.934 9.122 multiply_cannon_multrec 9144 15.5 1.755 2.005 6.051 6.279 ot_mini 108 10.5 0.001 0.001 5.763 5.796 rebuild_ks_matrix 119 8.3 0.000 0.000 5.681 5.705 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.681 5.704 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.065 5.086 qs_ot_get_derivative 108 11.5 0.001 0.001 4.454 4.480 dbcsr_mm_accdrv_process 12550 15.8 3.198 3.817 4.196 4.267 sum_up_and_integrate 119 10.3 0.037 0.041 3.469 3.474 integrate_v_rspace 119 11.3 0.003 0.009 3.431 3.437 init_scf_run 11 5.9 0.000 0.001 3.339 3.339 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.338 3.338 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.134 3.141 calculate_rho_elec 119 8.7 0.059 0.061 3.133 3.140 qs_ot_get_p 119 10.4 0.001 0.001 2.671 2.712 init_scf_loop 11 6.9 0.000 0.000 2.400 2.400 calculate_first_density_matrix 1 7.0 0.000 0.000 2.252 2.253 grid_integrate_task_list 119 12.3 1.841 1.910 1.841 1.910 make_m2s 4572 13.5 0.035 0.036 1.722 1.906 make_images 4572 14.5 0.275 0.310 1.631 1.814 mp_waitall_1 115863 16.7 1.336 1.808 1.336 1.808 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.780 1.783 calculate_dm_sparse 119 9.5 0.000 0.000 1.763 1.782 prepare_preconditioner 11 7.9 0.000 0.000 1.687 1.692 make_preconditioner 11 8.9 0.000 0.000 1.687 1.692 pw_transfer 1439 11.6 0.063 0.065 1.653 1.659 rs_pw_transfer 974 11.9 0.008 0.008 1.558 1.658 density_rs2pw 119 9.7 0.003 0.004 1.541 1.639 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.637 1.639 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.579 1.603 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.584 1.584 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.562 1.570 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.531 1.546 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.485 1.491 grid_collocate_task_list 119 9.7 1.270 1.348 1.270 1.348 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.307 1.308 ot_diis_step 108 11.5 0.012 0.013 1.296 1.297 fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.282 1.290 cp_fm_redistribute_end 50 14.0 0.653 1.289 0.653 1.289 cp_fm_diag_elpa_base 50 14.0 0.591 1.220 0.634 1.276 potential_pw2rs 119 12.3 0.010 0.010 1.265 1.267 fft3d_ps 1201 14.6 0.537 0.548 1.230 1.236 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.212 1.213 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.183 1.188 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.166 1.187 apply_single 119 13.6 0.000 0.000 1.166 1.187 jit_kernel_multiply 6 15.9 0.960 1.147 0.960 1.147 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.094 1.107 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.773 1.047 wfi_extrapolate 11 7.9 0.001 0.001 1.042 1.042 make_images_data 4572 15.5 0.039 0.043 0.800 1.021 acc_transpose_blocks 9144 15.5 0.038 0.039 0.995 1.004 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.921 mp_alltoall_d11v 2130 13.8 0.777 0.886 0.777 0.886 cp_fm_cholesky_invert 11 10.9 0.847 0.850 0.847 0.850 multiply_cannon_sync_h2d 9144 15.5 0.709 0.794 0.709 0.794 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.756 0.762 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.737 0.740 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.717 0.726 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.664 0.716 mp_allgather_i34 2286 14.5 0.247 0.654 0.247 0.654 jit_kernel_transpose 5 15.6 0.640 0.645 0.640 0.645 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.296 0.617 mp_alltoall_z22v 1201 16.6 0.568 0.598 0.568 0.598 qs_create_task_list 11 7.9 0.000 0.001 0.543 0.567 generate_qs_task_list 11 8.9 0.189 0.212 0.542 0.567 mp_waitany 5200 13.7 0.450 0.557 0.450 0.557 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.447000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=573.636364, yerr=8.238190 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 756.076544E+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 0.027 0.049 40.394 40.395 qs_mol_dyn_low 1 2.0 0.003 0.003 40.172 40.178 qs_forces 11 3.9 0.005 0.010 39.515 39.516 qs_energies 11 4.9 0.001 0.001 37.580 37.585 scf_env_do_scf 11 5.9 0.001 0.001 31.796 31.796 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.153 24.156 velocity_verlet 10 3.0 0.003 0.004 22.918 22.999 dbcsr_multiply_generic 2286 12.5 0.101 0.102 17.219 17.325 qs_scf_new_mos 108 7.5 0.001 0.001 15.423 15.521 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.423 15.520 ot_scf_mini 108 9.5 0.002 0.002 14.355 14.454 multiply_cannon 2286 13.5 0.303 0.311 13.551 14.353 multiply_cannon_loop 2286 14.5 0.341 0.348 12.338 13.170 ot_mini 108 10.5 0.001 0.001 8.580 8.694 multiply_cannon_multrec 9144 15.5 3.412 4.805 8.583 8.655 init_scf_loop 11 6.9 0.000 0.000 7.617 7.622 rebuild_ks_matrix 119 8.3 0.000 0.000 6.737 6.875 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.737 6.875 prepare_preconditioner 11 7.9 0.000 0.000 6.689 6.702 make_preconditioner 11 8.9 0.000 0.000 6.689 6.702 qs_ot_get_derivative 108 11.5 0.001 0.001 6.592 6.691 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.262 6.581 dbcsr_mm_accdrv_process 12550 15.8 3.937 5.550 5.050 6.389 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.094 6.220 cp_fm_upper_to_full 72 14.2 3.164 4.534 3.164 4.534 init_scf_run 11 5.9 0.000 0.001 3.785 3.785 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.785 3.785 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.640 3.694 calculate_rho_elec 119 8.7 0.118 0.121 3.640 3.693 sum_up_and_integrate 119 10.3 0.064 0.066 3.626 3.632 integrate_v_rspace 119 11.3 0.003 0.003 3.561 3.569 qs_ot_get_p 119 10.4 0.001 0.001 3.116 3.247 mp_waitall_1 94719 16.7 2.257 3.149 2.257 3.149 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.438 2.835 dbcsr_complete_redistribute 329 12.2 0.289 0.292 1.933 2.742 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.644 2.447 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.131 2.439 apply_single 119 13.6 0.000 0.000 2.131 2.438 calculate_first_density_matrix 1 7.0 0.000 0.000 2.361 2.417 make_m2s 4572 13.5 0.039 0.040 2.171 2.325 mp_alltoall_i22 627 13.8 1.465 2.284 1.465 2.284 calculate_dm_sparse 119 9.5 0.000 0.000 2.183 2.236 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.422 2.218 make_images 4572 14.5 0.357 0.386 2.049 2.203 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.316 2.132 grid_integrate_task_list 119 12.3 1.983 1.996 1.983 1.996 pw_transfer 1439 11.6 0.066 0.067 1.992 1.995 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.968 1.969 ot_diis_step 108 11.5 0.014 0.014 1.964 1.964 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.896 1.898 qs_ot_p2m_diag 50 11.0 0.042 0.042 1.871 1.872 jit_kernel_multiply 10 15.3 1.086 1.781 1.086 1.781 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.741 1.745 density_rs2pw 119 9.7 0.003 0.003 1.712 1.723 mp_sum_l 7207 12.9 0.958 1.711 0.958 1.711 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.653 1.704 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.653 1.684 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.603 1.604 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.594 1.597 fft3d_ps 1201 14.6 0.566 0.577 1.531 1.535 grid_collocate_task_list 119 9.7 1.430 1.439 1.430 1.439 cp_fm_cholesky_invert 11 10.9 1.385 1.389 1.385 1.389 rs_pw_transfer 974 11.9 0.009 0.009 1.344 1.364 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.322 1.322 cp_fm_diag_elpa_base 50 14.0 1.179 1.231 1.320 1.321 wfi_extrapolate 11 7.9 0.001 0.001 1.313 1.313 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.258 1.311 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.065 1.268 mp_alltoall_d11v 2130 13.8 1.166 1.231 1.166 1.231 potential_pw2rs 119 12.3 0.014 0.014 1.200 1.203 make_images_data 4572 15.5 0.044 0.047 0.990 1.173 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.121 1.138 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.078 1.094 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.985 1.048 multiply_cannon_sync_h2d 9144 15.5 1.041 1.043 1.041 1.043 qs_create_task_list 11 7.9 0.000 0.000 0.936 0.945 generate_qs_task_list 11 8.9 0.370 0.390 0.936 0.945 acc_transpose_blocks 9144 15.5 0.037 0.037 0.901 0.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.853 0.866 mp_alltoall_z22v 1201 16.6 0.830 0.851 0.830 0.851 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.395000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=711.545455, yerr=12.257566 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 501.989376E+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 1383689. 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 0.037 0.077 83.105 83.107 qs_mol_dyn_low 1 2.0 0.003 0.003 82.729 82.788 qs_forces 11 3.9 0.002 0.003 82.528 82.529 qs_energies 11 4.9 0.004 0.030 79.732 79.750 scf_env_do_scf 11 5.9 0.000 0.001 70.954 70.957 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.159 65.160 dbcsr_multiply_generic 2055 12.4 0.110 0.114 52.413 52.691 qs_scf_new_mos 99 7.5 0.000 0.001 48.488 48.569 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.487 48.568 ot_scf_mini 99 9.5 0.002 0.003 46.060 46.167 multiply_cannon 2055 13.4 0.173 0.180 42.630 43.718 multiply_cannon_loop 2055 14.4 1.534 1.575 41.704 42.806 velocity_verlet 10 3.0 0.008 0.020 41.814 41.816 ot_mini 99 10.5 0.001 0.001 27.792 27.890 qs_ot_get_derivative 99 11.5 0.001 0.001 20.955 21.056 multiply_cannon_multrec 49320 15.4 12.205 12.919 17.207 17.916 rebuild_ks_matrix 110 8.3 0.000 0.001 14.564 14.668 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.030 14.563 14.668 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.844 12.941 mp_waitall_1 220248 16.4 11.562 12.725 11.562 12.725 multiply_cannon_sync_h2d 49320 15.4 10.041 10.753 10.041 10.753 qs_ot_get_p 110 10.4 0.001 0.001 9.618 9.760 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 7.031 8.426 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.216 7.827 apply_single 110 13.6 0.000 0.001 7.215 7.827 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.049 7.592 sum_up_and_integrate 110 10.3 0.036 0.043 6.925 6.941 integrate_v_rspace 110 11.3 0.002 0.003 6.889 6.911 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.783 6.839 init_scf_run 11 5.9 0.000 0.001 6.696 6.697 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.696 6.697 ot_diis_step 99 11.5 0.006 0.006 6.578 6.578 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.366 6.396 mp_sum_l 6514 12.8 5.419 6.197 5.419 6.197 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.005 6.150 calculate_rho_elec 110 8.6 0.020 0.024 6.005 6.149 init_scf_loop 11 6.9 0.007 0.057 5.768 5.770 cp_dbcsr_syevd 48 12.0 0.002 0.002 5.353 5.354 dbcsr_mm_accdrv_process 87628 16.1 2.021 2.131 4.883 5.214 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.900 4.901 cp_fm_redistribute_end 48 14.0 4.278 4.878 4.282 4.878 cp_fm_diag_elpa_base 48 14.0 0.590 4.736 0.594 4.767 make_m2s 4110 13.4 0.062 0.070 3.932 4.031 wfi_extrapolate 11 7.9 0.001 0.001 3.960 3.960 make_images 4110 14.4 0.177 0.190 3.834 3.938 calculate_dm_sparse 110 9.5 0.001 0.001 3.798 3.885 rs_pw_transfer 902 11.9 0.011 0.013 3.648 3.802 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.666 3.778 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.562 3.566 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.413 3.453 grid_integrate_task_list 110 12.3 3.240 3.373 3.240 3.373 prepare_preconditioner 11 7.9 0.000 0.000 3.320 3.341 make_preconditioner 11 8.9 0.001 0.005 3.320 3.341 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.247 3.311 density_rs2pw 110 9.6 0.004 0.004 3.125 3.241 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.108 3.158 pw_transfer 1331 11.6 0.054 0.065 2.732 2.787 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.645 2.703 calculate_first_density_matrix 1 7.0 0.000 0.003 2.651 2.656 jit_kernel_multiply 13 15.9 2.578 2.603 2.578 2.603 potential_pw2rs 110 12.3 0.006 0.007 2.535 2.559 mp_alltoall_d11v 2046 13.8 2.039 2.448 2.039 2.448 fft_wrap_pw1pw2_140 451 13.1 0.169 0.190 2.248 2.310 fft3d_ps 1111 14.6 0.751 0.837 2.183 2.233 acc_transpose_blocks 49320 15.4 0.220 0.233 2.147 2.222 mp_sum_d 3879 11.9 1.698 2.202 1.698 2.202 grid_collocate_task_list 110 9.6 2.087 2.197 2.087 2.197 mp_waitany 14300 13.8 1.845 2.090 1.845 2.090 make_images_data 4110 15.4 0.042 0.045 1.792 1.964 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.864 1.882 hybrid_alltoall_any 4261 16.3 0.081 0.478 1.559 1.834 cp_fm_cholesky_invert 11 10.9 1.785 1.788 1.785 1.788 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.641 1.662 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.107000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.174229 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 588.177408E+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 2982827. 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 0.020 0.033 68.799 68.801 qs_mol_dyn_low 1 2.0 0.003 0.004 68.447 68.490 qs_forces 11 3.9 0.002 0.003 68.384 68.384 qs_energies 11 4.9 0.005 0.018 64.984 64.987 scf_env_do_scf 11 5.9 0.001 0.001 56.304 56.309 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 48.331 48.345 dbcsr_multiply_generic 2055 12.4 0.114 0.119 37.713 37.878 velocity_verlet 10 3.0 0.001 0.002 35.820 35.821 qs_scf_new_mos 99 7.5 0.001 0.001 32.647 32.785 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.646 32.785 multiply_cannon 2055 13.4 0.222 0.244 31.067 32.167 ot_scf_mini 99 9.5 0.003 0.004 30.982 31.122 multiply_cannon_loop 2055 14.4 0.925 0.949 29.764 30.472 ot_mini 99 10.5 0.001 0.001 18.229 18.373 multiply_cannon_multrec 24660 15.4 7.638 8.851 13.917 15.264 rebuild_ks_matrix 110 8.3 0.000 0.001 13.814 13.923 qs_ks_build_kohn_sham_matrix 110 9.3 0.021 0.036 13.813 13.922 qs_ot_get_derivative 99 11.5 0.001 0.001 12.438 12.589 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.129 12.227 mp_waitall_1 176588 16.5 7.616 9.956 7.616 9.956 multiply_cannon_sync_h2d 24660 15.4 7.031 8.041 7.031 8.041 init_scf_loop 11 6.9 0.009 0.035 7.939 7.953 multiply_cannon_metrocomm3 24660 15.4 0.070 0.071 5.154 7.726 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.507 7.272 apply_single 110 13.6 0.000 0.001 6.507 7.272 sum_up_and_integrate 110 10.3 0.052 0.059 6.600 6.636 integrate_v_rspace 110 11.3 0.002 0.003 6.548 6.587 qs_ot_get_p 110 10.4 0.001 0.001 6.300 6.485 dbcsr_mm_accdrv_process 52282 16.1 4.701 5.704 6.120 6.444 init_scf_run 11 5.9 0.000 0.001 6.225 6.227 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.225 6.227 ot_diis_step 99 11.5 0.010 0.010 5.744 5.744 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.672 5.684 calculate_rho_elec 110 8.6 0.040 0.052 5.672 5.684 prepare_preconditioner 11 7.9 0.000 0.000 5.573 5.595 make_preconditioner 11 8.9 0.026 0.054 5.573 5.595 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.767 5.462 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.142 5.315 make_m2s 4110 13.4 0.058 0.061 4.151 4.621 make_images 4110 14.4 0.401 0.450 4.041 4.507 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.272 4.302 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.823 3.824 pw_transfer 1331 11.6 0.065 0.069 3.326 3.492 wfi_extrapolate 11 7.9 0.001 0.001 3.489 3.489 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.219 3.387 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.353 3.355 grid_integrate_task_list 110 12.3 3.161 3.317 3.161 3.317 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.259 3.261 cp_fm_redistribute_end 48 14.0 2.437 3.233 2.439 3.234 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.143 3.209 cp_fm_diag_elpa_base 48 14.0 0.760 3.081 0.791 3.172 density_rs2pw 110 9.6 0.004 0.004 2.957 3.120 rs_pw_transfer 902 11.9 0.012 0.013 2.922 3.080 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.011 3.040 calculate_dm_sparse 110 9.5 0.001 0.001 2.964 2.988 fft_wrap_pw1pw2_140 451 13.1 0.201 0.217 2.730 2.896 make_images_data 4110 15.4 0.047 0.051 2.297 2.793 hybrid_alltoall_any 4261 16.3 0.102 0.437 2.011 2.779 fft3d_ps 1111 14.6 1.074 1.264 2.576 2.726 calculate_first_density_matrix 1 7.0 0.010 0.035 2.630 2.636 cp_fm_cholesky_invert 11 10.9 2.563 2.570 2.563 2.570 potential_pw2rs 110 12.3 0.008 0.009 2.466 2.502 mp_sum_l 6514 12.8 1.869 2.471 1.869 2.471 jit_kernel_multiply 12 16.3 1.065 2.403 1.065 2.403 grid_collocate_task_list 110 9.6 2.127 2.316 2.127 2.316 mp_alltoall_d11v 2046 13.8 1.767 2.000 1.767 2.000 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.959 1.976 qs_energies_init_hamiltonians 11 5.9 0.010 0.028 1.915 1.918 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.867 1.884 multiply_cannon_metrocomm4 22605 15.4 0.072 0.075 0.776 1.714 mp_irecv_dv 57340 16.2 0.654 1.598 0.654 1.598 mp_allgather_i34 2055 14.4 0.632 1.563 0.632 1.563 acc_transpose_blocks 24660 15.4 0.108 0.112 1.514 1.542 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.531 1.540 mp_sum_d 3879 11.9 1.075 1.508 1.075 1.508 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.372 1.482 dbcsr_complete_redistribute 325 12.2 0.241 0.308 1.144 1.409 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.801000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.272727, yerr=7.508673 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 660.635648E+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 0.041 0.123 59.599 59.600 qs_mol_dyn_low 1 2.0 0.003 0.005 59.199 59.209 qs_forces 11 3.9 0.002 0.004 59.118 59.119 qs_energies 11 4.9 0.002 0.011 55.959 55.963 scf_env_do_scf 11 5.9 0.001 0.001 47.849 47.850 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 38.967 38.967 velocity_verlet 10 3.0 0.009 0.027 31.997 31.999 dbcsr_multiply_generic 2055 12.4 0.108 0.112 28.368 28.620 qs_scf_new_mos 99 7.5 0.001 0.001 24.646 24.739 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.645 24.738 ot_scf_mini 99 9.5 0.003 0.003 23.434 23.549 multiply_cannon 2055 13.4 0.212 0.218 22.137 23.156 multiply_cannon_loop 2055 14.4 0.615 0.629 21.001 21.971 ot_mini 99 10.5 0.001 0.001 13.440 13.562 rebuild_ks_matrix 110 8.3 0.000 0.000 12.286 12.423 qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.043 12.286 12.423 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.891 11.014 multiply_cannon_multrec 16440 15.4 3.919 4.833 9.760 10.503 mp_waitall_1 139946 16.5 6.954 10.140 6.954 10.140 qs_ot_get_derivative 99 11.5 0.001 0.001 9.026 9.143 init_scf_loop 11 6.9 0.005 0.040 8.849 8.850 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.330 7.415 prepare_preconditioner 11 7.9 0.000 0.000 6.804 6.822 make_preconditioner 11 8.9 0.020 0.156 6.804 6.822 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.150 6.520 sum_up_and_integrate 110 10.3 0.060 0.061 6.318 6.330 integrate_v_rspace 110 11.3 0.002 0.003 6.258 6.270 dbcsr_mm_accdrv_process 34862 16.1 4.691 5.427 5.698 5.861 init_scf_run 11 5.9 0.000 0.001 5.685 5.686 scf_env_initial_rho_setup 11 6.9 0.002 0.011 5.685 5.685 qs_rho_update_rho_low 110 7.6 0.001 0.004 5.490 5.498 calculate_rho_elec 110 8.6 0.058 0.060 5.489 5.498 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.989 5.455 apply_single 110 13.6 0.000 0.000 4.988 5.455 qs_ot_get_p 110 10.4 0.001 0.001 5.211 5.359 make_m2s 4110 13.4 0.051 0.053 4.098 4.420 ot_diis_step 99 11.5 0.011 0.011 4.381 4.382 make_images 4110 14.4 0.393 0.511 3.982 4.303 multiply_cannon_sync_h2d 16440 15.4 3.683 4.292 3.683 4.292 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.109 3.803 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.619 3.622 grid_integrate_task_list 110 12.3 3.185 3.414 3.185 3.414 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.286 3.286 pw_transfer 1331 11.6 0.064 0.070 3.125 3.131 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.019 3.028 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.950 2.952 wfi_extrapolate 11 7.9 0.001 0.001 2.951 2.951 density_rs2pw 110 9.6 0.004 0.004 2.730 2.895 make_images_data 4110 15.4 0.043 0.048 2.366 2.775 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.768 2.769 rs_pw_transfer 902 11.9 0.011 0.012 2.581 2.748 cp_fm_redistribute_end 48 14.0 1.729 2.746 1.731 2.747 hybrid_alltoall_any 4261 16.3 0.105 0.374 2.113 2.731 cp_fm_diag_elpa_base 48 14.0 0.953 2.594 1.011 2.701 calculate_first_density_matrix 1 7.0 0.001 0.010 2.630 2.632 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.575 2.632 fft_wrap_pw1pw2_140 451 13.1 0.210 0.214 2.593 2.601 cp_fm_cholesky_invert 11 10.9 2.574 2.580 2.574 2.580 calculate_dm_sparse 110 9.5 0.001 0.001 2.507 2.541 multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.878 2.372 fft3d_ps 1111 14.6 1.065 1.076 2.334 2.343 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.279 2.335 grid_collocate_task_list 110 9.6 2.178 2.317 2.178 2.317 mp_irecv_dv 48980 15.7 0.809 2.247 0.809 2.247 mp_sum_l 6514 12.8 1.589 2.192 1.589 2.192 potential_pw2rs 110 12.3 0.010 0.010 2.150 2.159 mp_alltoall_d11v 2046 13.8 1.782 2.012 1.782 2.012 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.975 1.976 dbcsr_complete_redistribute 325 12.2 0.330 0.384 1.466 1.918 cp_fm_upper_to_full 70 13.6 1.379 1.847 1.379 1.847 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.618 1.636 jit_kernel_multiply 8 16.7 0.614 1.604 0.614 1.604 cp_fm_cholesky_decompose 22 10.9 1.567 1.586 1.567 1.586 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.474 1.485 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.378 1.475 mp_allgather_i34 2055 14.4 0.462 1.454 0.462 1.454 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.963 1.407 mp_waitany 17072 13.8 1.136 1.276 1.136 1.276 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.242 1.248 acc_transpose_blocks 16440 15.4 0.070 0.072 1.205 1.214 mp_sum_d 3877 11.9 0.925 1.196 0.925 1.196 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.600000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.000000, yerr=9.770084 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 728.657920E+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 0.064 0.144 65.398 65.400 qs_mol_dyn_low 1 2.0 0.003 0.004 64.871 64.880 qs_forces 11 3.9 0.002 0.004 64.120 64.121 qs_energies 11 4.9 0.002 0.006 60.761 60.765 scf_env_do_scf 11 5.9 0.003 0.011 52.533 52.536 scf_env_do_scf_inner_loop 99 6.5 0.010 0.034 40.469 40.472 velocity_verlet 10 3.0 0.002 0.002 37.202 37.232 dbcsr_multiply_generic 2055 12.4 0.116 0.119 29.379 29.594 qs_scf_new_mos 99 7.5 0.001 0.001 26.251 26.359 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.251 26.358 ot_scf_mini 99 9.5 0.003 0.004 24.620 24.719 multiply_cannon 2055 13.4 0.241 0.263 22.385 23.442 multiply_cannon_loop 2055 14.4 0.883 0.910 20.936 21.537 ot_mini 99 10.5 0.001 0.001 14.063 14.183 multiply_cannon_multrec 24660 15.4 4.217 6.640 12.615 13.784 init_scf_loop 11 6.9 0.018 0.085 12.014 12.014 rebuild_ks_matrix 110 8.3 0.000 0.000 11.854 11.968 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.854 11.967 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.511 10.614 prepare_preconditioner 11 7.9 0.000 0.000 10.120 10.135 make_preconditioner 11 8.9 0.059 0.240 10.120 10.135 qs_ot_get_derivative 99 11.5 0.001 0.001 9.892 9.991 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.297 9.830 dbcsr_mm_accdrv_process 52304 16.0 6.565 8.058 8.252 9.237 sum_up_and_integrate 110 10.3 0.068 0.071 6.235 6.247 mp_waitall_1 121746 16.5 4.205 6.209 4.205 6.209 integrate_v_rspace 110 11.3 0.002 0.003 6.167 6.182 make_m2s 4110 13.4 0.061 0.064 5.348 5.740 qs_ot_get_p 110 10.4 0.001 0.001 5.577 5.709 make_images 4110 14.4 0.579 0.696 5.206 5.594 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.524 5.536 calculate_rho_elec 110 8.6 0.077 0.081 5.523 5.535 init_scf_run 11 5.9 0.000 0.001 5.473 5.474 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.473 5.474 cp_fm_upper_to_full 70 13.8 3.292 4.685 3.292 4.685 ot_diis_step 99 11.5 0.011 0.011 4.128 4.128 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.034 4.121 apply_single 110 13.6 0.000 0.000 4.034 4.121 dbcsr_complete_redistribute 325 12.2 0.417 0.457 2.734 3.896 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.781 3.794 grid_integrate_task_list 110 12.3 3.266 3.445 3.266 3.445 multiply_cannon_sync_h2d 24660 15.4 3.173 3.398 3.173 3.398 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.322 3.378 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.183 3.331 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.311 3.312 multiply_cannon_metrocomm3 24660 15.4 0.036 0.036 1.401 3.276 pw_transfer 1331 11.6 0.064 0.073 3.181 3.203 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.075 3.102 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.007 3.061 make_images_data 4110 15.4 0.047 0.051 2.664 3.052 hybrid_alltoall_any 4261 16.3 0.119 0.455 2.294 3.037 calculate_dm_sparse 110 9.5 0.001 0.005 2.952 2.996 wfi_extrapolate 11 7.9 0.001 0.001 2.971 2.971 mp_alltoall_i22 605 13.7 1.731 2.932 1.731 2.932 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.755 2.864 density_rs2pw 110 9.6 0.004 0.004 2.679 2.862 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.789 2.790 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.769 2.771 cp_fm_redistribute_end 48 14.0 1.385 2.741 1.387 2.742 cp_fm_diag_elpa_base 48 14.0 1.273 2.606 1.352 2.713 cp_fm_cholesky_invert 11 10.9 2.675 2.683 2.675 2.683 fft_wrap_pw1pw2_140 451 13.1 0.202 0.213 2.612 2.638 rs_pw_transfer 902 11.9 0.010 0.011 2.350 2.592 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.415 2.452 calculate_first_density_matrix 1 7.0 0.000 0.002 2.416 2.419 fft3d_ps 1111 14.6 1.060 1.093 2.380 2.399 grid_collocate_task_list 110 9.6 2.220 2.393 2.220 2.393 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.239 2.240 jit_kernel_multiply 12 15.6 1.355 2.209 1.355 2.209 potential_pw2rs 110 12.3 0.012 0.013 2.047 2.053 mp_alltoall_d11v 2046 13.8 1.765 2.022 1.765 2.022 cp_fm_cholesky_decompose 22 10.9 1.682 1.730 1.682 1.730 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.696 1.729 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.605 1.707 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.601 1.612 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.557 1.575 mp_sum_l 6514 12.8 0.973 1.544 0.973 1.544 acc_transpose_blocks 24660 15.4 0.105 0.107 1.511 1.534 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.851 1.531 mp_irecv_dv 62702 16.1 0.752 1.451 0.752 1.451 mp_allgather_i34 2055 14.4 0.549 1.416 0.549 1.416 mp_waitany 13376 13.8 1.038 1.356 1.038 1.356 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.400000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.636364, yerr=9.344641 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 822.136832E+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 0.040 0.067 56.007 56.008 qs_mol_dyn_low 1 2.0 0.003 0.003 55.484 55.503 qs_forces 11 3.9 0.002 0.002 55.332 55.333 qs_energies 11 4.9 0.001 0.001 51.708 51.714 scf_env_do_scf 11 5.9 0.000 0.001 43.178 43.179 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.197 35.198 velocity_verlet 10 3.0 0.007 0.008 30.867 30.876 dbcsr_multiply_generic 2055 12.4 0.105 0.107 23.445 23.532 qs_scf_new_mos 99 7.5 0.001 0.001 21.099 21.149 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.098 21.149 ot_scf_mini 99 9.5 0.002 0.003 19.864 19.890 multiply_cannon 2055 13.4 0.248 0.255 17.860 19.199 multiply_cannon_loop 2055 14.4 0.321 0.331 16.483 16.742 rebuild_ks_matrix 110 8.3 0.000 0.001 11.547 11.574 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.547 11.574 ot_mini 99 10.5 0.001 0.001 10.637 10.660 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.302 10.322 multiply_cannon_multrec 8220 15.4 3.486 4.881 8.082 9.001 init_scf_loop 11 6.9 0.000 0.000 7.933 7.934 mp_waitall_1 103326 16.6 5.899 7.625 5.899 7.625 qs_ot_get_derivative 99 11.5 0.001 0.001 6.832 6.859 sum_up_and_integrate 110 10.3 0.079 0.080 6.192 6.202 prepare_preconditioner 11 7.9 0.000 0.000 6.181 6.185 make_preconditioner 11 8.9 0.000 0.000 6.181 6.185 integrate_v_rspace 110 11.3 0.003 0.003 6.113 6.124 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.772 5.842 dbcsr_mm_accdrv_process 17442 15.9 3.218 5.004 4.467 5.702 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.598 5.618 calculate_rho_elec 110 8.6 0.115 0.115 5.598 5.618 init_scf_run 11 5.9 0.000 0.001 5.381 5.381 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.381 5.381 qs_ot_get_p 110 10.4 0.001 0.001 5.321 5.346 make_m2s 4110 13.4 0.040 0.042 4.273 4.565 make_images 4110 14.4 0.668 0.730 4.143 4.437 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.928 4.215 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.868 3.872 ot_diis_step 99 11.5 0.012 0.012 3.782 3.782 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.697 3.721 apply_single 110 13.6 0.000 0.000 3.696 3.721 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.521 3.522 grid_integrate_task_list 110 12.3 3.359 3.478 3.359 3.478 pw_transfer 1331 11.6 0.065 0.070 3.224 3.231 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.117 3.127 cp_fm_cholesky_invert 11 10.9 3.039 3.043 3.039 3.043 multiply_cannon_sync_h2d 8220 15.4 2.935 3.012 2.935 3.012 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.969 2.970 cp_fm_redistribute_end 48 14.0 0.756 2.934 0.762 2.935 cp_fm_diag_elpa_base 48 14.0 1.989 2.736 2.164 2.896 make_images_data 4110 15.4 0.038 0.044 2.378 2.811 calculate_dm_sparse 110 9.5 0.001 0.001 2.719 2.771 density_rs2pw 110 9.6 0.004 0.004 2.653 2.764 hybrid_alltoall_any 4261 16.3 0.201 0.869 2.306 2.716 wfi_extrapolate 11 7.9 0.001 0.001 2.702 2.702 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.686 2.687 fft_wrap_pw1pw2_140 451 13.1 0.213 0.218 2.648 2.662 calculate_first_density_matrix 1 7.0 0.000 0.000 2.592 2.593 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.586 2.587 grid_collocate_task_list 110 9.6 2.324 2.437 2.324 2.437 fft3d_ps 1111 14.6 1.114 1.128 2.375 2.385 rs_pw_transfer 902 11.9 0.010 0.010 2.219 2.315 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.221 2.238 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.772 2.006 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.969 1.979 potential_pw2rs 110 12.3 0.015 0.015 1.934 1.939 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.828 1.842 mp_alltoall_d11v 2046 13.8 1.658 1.827 1.658 1.827 cp_fm_cholesky_decompose 22 10.9 1.710 1.735 1.710 1.735 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.686 1.698 mp_allgather_i34 2055 14.4 0.562 1.649 0.562 1.649 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.517 1.645 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.578 1.584 jit_kernel_multiply 8 15.7 0.936 1.573 0.936 1.573 dbcsr_complete_redistribute 325 12.2 0.557 0.574 1.433 1.524 qs_create_task_list 11 7.9 0.000 0.001 1.220 1.322 generate_qs_task_list 11 8.9 0.377 0.444 1.219 1.322 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.146 1.170 mp_waitany 9240 13.8 1.053 1.155 1.053 1.155 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.008000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=773.909091, yerr=8.680747 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 1.345712E+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 0.072 0.079 86.064 86.065 qs_mol_dyn_low 1 2.0 0.003 0.003 85.619 85.627 qs_forces 11 3.9 0.002 0.003 85.549 85.550 qs_energies 11 4.9 0.001 0.001 81.548 81.551 scf_env_do_scf 11 5.9 0.001 0.001 70.471 70.471 velocity_verlet 10 3.0 0.013 0.014 54.406 54.412 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.259 42.260 dbcsr_multiply_generic 2055 12.4 0.119 0.122 28.288 28.365 init_scf_loop 11 6.9 0.000 0.000 28.139 28.141 prepare_preconditioner 11 7.9 0.000 0.000 26.206 26.213 make_preconditioner 11 8.9 0.000 0.000 26.206 26.213 qs_scf_new_mos 99 7.5 0.001 0.001 25.878 25.921 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.878 25.920 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.417 25.683 ot_scf_mini 99 9.5 0.002 0.002 24.135 24.169 multiply_cannon 2055 13.4 0.346 0.362 21.334 22.163 multiply_cannon_loop 2055 14.4 0.340 0.342 19.554 19.950 cp_fm_upper_to_full 70 14.2 12.656 18.170 12.656 18.170 ot_mini 99 10.5 0.001 0.001 13.382 13.410 rebuild_ks_matrix 110 8.3 0.001 0.001 13.103 13.117 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.102 13.116 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.920 11.932 dbcsr_complete_redistribute 325 12.2 1.019 1.056 7.370 10.488 multiply_cannon_multrec 8220 15.4 4.384 4.586 9.560 9.641 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.349 9.460 qs_ot_get_derivative 99 11.5 0.001 0.001 8.899 8.932 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.774 8.845 mp_alltoall_i22 605 13.7 5.391 8.517 5.391 8.517 mp_waitall_1 84994 16.7 7.358 8.087 7.358 8.087 init_scf_run 11 5.9 0.000 0.001 6.836 6.836 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.836 6.836 sum_up_and_integrate 110 10.3 0.150 0.152 6.625 6.644 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.490 6.528 calculate_rho_elec 110 8.6 0.227 0.227 6.490 6.527 integrate_v_rspace 110 11.3 0.003 0.004 6.475 6.494 make_m2s 4110 13.4 0.045 0.045 5.269 5.746 qs_ot_get_p 110 10.4 0.001 0.001 5.586 5.623 make_images 4110 14.4 0.883 0.933 5.081 5.558 dbcsr_mm_accdrv_process 11614 15.7 3.346 3.619 5.035 5.286 cp_fm_cholesky_invert 11 10.9 5.214 5.218 5.214 5.218 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.617 5.072 apply_single 110 13.6 0.000 0.000 4.616 5.072 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.625 5.033 ot_diis_step 99 11.5 0.015 0.016 4.465 4.465 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.075 4.081 multiply_cannon_sync_h2d 8220 15.4 3.953 3.961 3.953 3.961 pw_transfer 1331 11.6 0.074 0.074 3.749 3.753 grid_integrate_task_list 110 12.3 3.656 3.707 3.656 3.707 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.645 3.646 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.632 3.636 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.633 3.633 hybrid_alltoall_any 4261 16.3 0.257 0.553 2.856 3.605 calculate_first_density_matrix 1 7.0 0.000 0.000 3.561 3.562 make_images_data 4110 15.4 0.042 0.046 2.856 3.481 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.856 3.292 wfi_extrapolate 11 7.9 0.001 0.001 3.171 3.171 fft_wrap_pw1pw2_140 451 13.1 0.218 0.221 3.150 3.158 calculate_dm_sparse 110 9.5 0.001 0.001 3.124 3.154 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.034 3.034 cp_fm_diag_elpa_base 48 14.0 2.506 2.695 3.031 3.032 density_rs2pw 110 9.6 0.004 0.004 2.991 3.009 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.867 2.873 fft3d_ps 1111 14.6 1.273 1.282 2.840 2.847 grid_collocate_task_list 110 9.6 2.625 2.651 2.625 2.651 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.372 2.392 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.382 2.388 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.178 2.245 rs_pw_transfer 902 11.9 0.010 0.010 2.172 2.222 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.093 2.145 mp_alltoall_d11v 2046 13.8 2.034 2.081 2.034 2.081 potential_pw2rs 110 12.3 0.021 0.022 2.064 2.070 make_basis_sm 11 9.8 0.009 0.010 2.042 2.044 cp_fm_cholesky_decompose 22 10.9 2.014 2.030 2.014 2.030 qs_create_task_list 11 7.9 0.001 0.001 1.900 1.943 generate_qs_task_list 11 8.9 0.737 0.791 1.899 1.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.785 1.786 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.741 1.768 parallel_gemm_fm 81 9.0 0.000 0.000 1.763 1.766 parallel_gemm_fm_cosma 81 10.0 1.763 1.766 1.763 1.766 jit_kernel_multiply 10 15.1 1.486 1.748 1.486 1.748 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.065000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1205.090909, yerr=66.480967 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 625.221632E+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 2529110. 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 0.020 0.039 202.095 202.097 qs_mol_dyn_low 1 2.0 0.003 0.003 201.589 201.603 qs_forces 11 3.9 0.003 0.003 201.498 201.500 qs_energies 11 4.9 0.001 0.001 195.976 195.990 scf_env_do_scf 11 5.9 0.001 0.001 179.155 179.159 scf_env_do_scf_inner_loop 117 6.6 0.002 0.008 158.607 158.609 dbcsr_multiply_generic 2507 12.6 0.178 0.182 123.739 124.385 velocity_verlet 10 3.0 0.004 0.014 121.479 121.480 qs_scf_new_mos 117 7.6 0.001 0.001 120.240 120.479 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.240 120.479 ot_scf_mini 117 9.6 0.003 0.003 113.654 113.863 multiply_cannon 2507 13.6 0.235 0.245 100.482 103.151 multiply_cannon_loop 2507 14.6 2.115 2.193 98.379 100.561 ot_mini 117 10.6 0.001 0.001 65.227 65.464 multiply_cannon_multrec 60168 15.6 33.169 35.168 41.503 43.317 qs_ot_get_derivative 117 11.6 0.001 0.001 40.498 40.718 rebuild_ks_matrix 128 8.3 0.001 0.001 33.059 33.622 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.058 33.621 mp_waitall_1 267128 16.5 28.079 30.785 28.079 30.785 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.740 30.239 multiply_cannon_sync_h2d 60168 15.6 27.336 30.097 27.336 30.097 qs_ot_get_p 128 10.4 0.001 0.001 26.547 26.827 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.271 24.785 apply_single 128 13.6 0.001 0.001 24.271 24.785 ot_diis_step 117 11.6 0.008 0.008 24.368 24.369 init_scf_loop 11 6.9 0.000 0.000 20.473 20.474 qs_ot_p2m_diag 83 11.4 0.077 0.091 19.845 19.932 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.018 19.190 multiply_cannon_metrocomm3 60168 15.6 0.117 0.122 15.512 18.090 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.327 17.328 prepare_preconditioner 11 7.9 0.000 0.000 15.891 15.940 make_preconditioner 11 8.9 0.000 0.000 15.891 15.940 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.139 15.307 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.523 14.529 cp_fm_redistribute_end 83 14.4 11.486 14.457 11.496 14.459 make_m2s 5014 13.6 0.107 0.116 13.925 14.327 cp_fm_diag_elpa_base 83 14.4 2.921 14.098 2.952 14.212 make_images 5014 14.6 0.401 0.418 13.740 14.149 sum_up_and_integrate 128 10.3 0.089 0.108 13.804 13.820 integrate_v_rspace 128 11.3 0.003 0.004 13.715 13.734 init_scf_run 11 5.9 0.000 0.001 12.760 12.761 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.760 12.761 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.451 12.551 calculate_rho_elec 128 8.7 0.045 0.063 12.451 12.550 mp_sum_l 7870 13.0 8.074 9.536 8.074 9.536 cp_fm_cholesky_invert 11 10.9 9.076 9.085 9.076 9.085 wfi_extrapolate 11 7.9 0.001 0.001 8.900 8.900 dbcsr_mm_accdrv_process 124484 16.2 3.255 3.441 7.900 8.501 calculate_dm_sparse 128 9.5 0.001 0.001 8.418 8.491 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.794 7.923 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.806 7.891 make_images_data 5014 15.6 0.066 0.073 6.863 7.849 multiply_cannon_metrocomm1 60168 15.6 0.088 0.093 6.002 7.632 grid_integrate_task_list 128 12.3 7.097 7.496 7.097 7.496 hybrid_alltoall_any 5200 16.5 0.289 2.246 6.019 7.393 pw_transfer 1547 11.6 0.075 0.108 6.696 6.946 density_rs2pw 128 9.7 0.006 0.007 6.240 6.905 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.492 6.717 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.663 6.672 rs_pw_transfer 1046 11.9 0.016 0.019 5.406 6.028 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.792 5.881 fft_wrap_pw1pw2_140 523 13.2 0.446 0.511 5.632 5.803 mp_alltoall_d11v 2415 14.1 4.183 5.731 4.183 5.731 fft3d_ps 1291 14.7 2.092 2.567 5.286 5.458 grid_collocate_task_list 128 9.7 4.725 5.169 4.725 5.169 cp_fm_cholesky_decompose 22 10.9 4.678 4.705 4.678 4.705 potential_pw2rs 128 12.3 0.009 0.010 4.311 4.339 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.097000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=592.545455, yerr=5.805384 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 829.493248E+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 4975471. 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 0.027 0.040 190.553 190.554 qs_mol_dyn_low 1 2.0 0.003 0.003 190.151 190.164 qs_forces 11 3.9 0.029 0.030 190.053 190.053 qs_energies 11 4.9 0.001 0.001 183.297 183.313 scf_env_do_scf 11 5.9 0.001 0.001 166.094 166.104 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.001 133.004 velocity_verlet 10 3.0 0.001 0.002 119.439 119.441 dbcsr_multiply_generic 2507 12.6 0.185 0.191 97.363 98.511 qs_scf_new_mos 117 7.6 0.001 0.001 94.640 95.272 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.639 95.271 ot_scf_mini 117 9.6 0.004 0.004 89.854 90.566 multiply_cannon 2507 13.6 0.480 0.532 77.452 81.983 multiply_cannon_loop 2507 14.6 1.256 1.297 74.028 76.373 ot_mini 117 10.6 0.001 0.001 49.742 50.410 mp_waitall_1 214728 16.6 24.138 38.212 24.138 38.212 multiply_cannon_multrec 30084 15.6 22.147 26.596 31.761 36.414 rebuild_ks_matrix 128 8.3 0.001 0.001 32.638 33.089 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.638 33.089 init_scf_loop 11 6.9 0.000 0.000 33.005 33.006 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.400 29.817 prepare_preconditioner 11 7.9 0.000 0.000 28.633 28.690 make_preconditioner 11 8.9 0.000 0.000 28.633 28.690 qs_ot_get_derivative 117 11.6 0.001 0.002 27.684 28.395 multiply_cannon_metrocomm3 30084 15.6 0.094 0.099 15.440 28.323 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.287 27.803 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.111 23.220 apply_single 128 13.6 0.001 0.001 22.111 23.219 qs_ot_get_p 128 10.4 0.001 0.001 21.803 22.465 ot_diis_step 117 11.6 0.014 0.015 21.884 21.886 multiply_cannon_sync_h2d 30084 15.6 19.408 21.751 19.408 21.751 qs_ot_p2m_diag 83 11.4 0.187 0.215 17.075 17.110 cp_fm_cholesky_invert 11 10.9 16.780 16.793 16.780 16.793 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.918 15.919 make_m2s 5014 13.6 0.092 0.099 14.200 15.845 make_images 5014 14.6 1.161 1.352 13.987 15.633 sum_up_and_integrate 128 10.3 0.116 0.131 14.210 14.238 integrate_v_rspace 128 11.3 0.003 0.003 14.094 14.125 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.822 12.856 calculate_rho_elec 128 8.7 0.087 0.105 12.822 12.855 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.758 12.766 cp_fm_redistribute_end 83 14.4 7.446 12.688 7.458 12.689 cp_fm_diag_elpa_base 83 14.4 4.995 12.181 5.214 12.542 init_scf_run 11 5.9 0.000 0.001 12.455 12.456 scf_env_initial_rho_setup 11 6.9 0.002 0.003 12.455 12.456 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.919 11.390 make_images_data 5014 15.6 0.065 0.071 8.623 10.514 multiply_cannon_metrocomm4 27577 15.6 0.094 0.108 3.733 10.473 mp_irecv_dv 69486 16.3 3.540 10.091 3.540 10.091 hybrid_alltoall_any 5200 16.5 0.342 1.514 7.360 10.058 dbcsr_mm_accdrv_process 62242 16.2 4.427 5.135 9.069 9.682 wfi_extrapolate 11 7.9 0.001 0.001 8.369 8.369 pw_transfer 1547 11.6 0.085 0.099 7.709 7.786 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.485 7.562 grid_integrate_task_list 128 12.3 7.166 7.471 7.166 7.471 density_rs2pw 128 9.7 0.006 0.006 6.658 7.008 cp_fm_cholesky_decompose 22 10.9 6.921 7.001 6.921 7.001 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.149 6.886 fft_wrap_pw1pw2_140 523 13.2 0.469 0.517 6.540 6.609 calculate_dm_sparse 128 9.5 0.001 0.001 6.434 6.608 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.136 6.145 fft3d_ps 1291 14.7 2.774 2.927 5.856 5.892 rs_pw_transfer 1046 11.9 0.014 0.016 5.484 5.879 mp_sum_l 7870 13.0 3.924 5.662 3.924 5.662 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.379 5.439 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.279 5.424 grid_collocate_task_list 128 9.7 4.913 5.318 4.913 5.318 mp_allgather_i34 2507 14.6 1.992 5.076 1.992 5.076 potential_pw2rs 128 12.3 0.014 0.016 4.727 4.753 mp_alltoall_d11v 2415 14.1 4.042 4.490 4.042 4.490 dbcsr_complete_redistribute 395 12.7 0.770 0.860 3.178 4.039 mp_sum_d 4455 12.2 2.630 3.993 2.630 3.993 calculate_first_density_matrix 1 7.0 0.000 0.000 3.916 3.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.554000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.545455, yerr=2.606413 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 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 930.709504E+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 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57197. MP_Allreduce 11251 985. 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 0.063 0.130 175.664 175.677 qs_mol_dyn_low 1 2.0 0.003 0.004 174.899 174.913 qs_forces 11 3.9 0.004 0.005 174.794 174.801 qs_energies 11 4.9 0.005 0.023 168.297 168.312 scf_env_do_scf 11 5.9 0.003 0.010 151.540 151.542 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 116.481 116.482 velocity_verlet 10 3.0 0.001 0.002 111.631 111.633 dbcsr_multiply_generic 2507 12.6 0.182 0.185 81.685 82.849 qs_scf_new_mos 117 7.6 0.001 0.001 80.095 80.486 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.094 80.485 ot_scf_mini 117 9.6 0.004 0.005 75.948 76.376 multiply_cannon 2507 13.6 0.499 0.517 61.726 66.277 multiply_cannon_loop 2507 14.6 0.856 0.881 58.635 61.267 ot_mini 117 10.6 0.001 0.001 42.624 43.057 mp_waitall_1 170520 16.6 25.254 35.241 25.254 35.241 init_scf_loop 11 6.9 0.001 0.005 34.953 34.954 prepare_preconditioner 11 7.9 0.000 0.000 30.775 30.828 make_preconditioner 11 8.9 0.000 0.002 30.775 30.828 rebuild_ks_matrix 128 8.3 0.001 0.001 30.184 30.681 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.029 30.184 30.680 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.399 29.864 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.282 27.743 multiply_cannon_multrec 20056 15.6 13.450 16.463 22.177 25.088 multiply_cannon_metrocomm3 20056 15.6 0.061 0.066 15.357 24.647 qs_ot_get_derivative 117 11.6 0.001 0.002 22.717 23.142 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.976 21.210 apply_single 128 13.6 0.001 0.001 19.975 21.210 ot_diis_step 117 11.6 0.018 0.021 19.804 19.804 qs_ot_get_p 128 10.4 0.001 0.001 18.672 19.177 make_m2s 5014 13.6 0.083 0.091 14.915 15.845 multiply_cannon_sync_h2d 20056 15.6 14.195 15.756 14.195 15.756 make_images 5014 14.6 1.182 1.289 14.679 15.599 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.501 14.508 cp_fm_cholesky_invert 11 10.9 14.352 14.360 14.352 14.360 sum_up_and_integrate 128 10.3 0.133 0.144 14.091 14.116 integrate_v_rspace 128 11.3 0.003 0.004 13.957 13.987 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.503 13.505 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.961 12.989 calculate_rho_elec 128 8.7 0.132 0.146 12.960 12.988 init_scf_run 11 5.9 0.000 0.001 11.713 11.714 scf_env_initial_rho_setup 11 6.9 0.033 0.090 11.713 11.713 make_images_data 5014 15.6 0.061 0.069 9.299 10.596 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.523 10.524 cp_fm_redistribute_end 83 14.4 3.982 10.466 3.997 10.468 cp_fm_diag_elpa_base 83 14.4 6.042 9.860 6.451 10.346 hybrid_alltoall_any 5200 16.5 0.431 1.967 8.006 9.707 multiply_cannon_metrocomm4 17549 15.6 0.062 0.071 3.462 9.475 mp_irecv_dv 50230 16.2 3.339 9.223 3.339 9.223 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.909 9.211 dbcsr_mm_accdrv_process 41502 16.2 4.286 5.021 8.184 8.355 grid_integrate_task_list 128 12.3 7.297 7.838 7.297 7.838 pw_transfer 1547 11.6 0.084 0.104 7.702 7.808 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.478 7.588 cp_fm_upper_to_full 105 14.5 5.751 7.478 5.751 7.478 wfi_extrapolate 11 7.9 0.001 0.001 7.336 7.336 cp_fm_cholesky_decompose 22 10.9 7.254 7.309 7.254 7.309 density_rs2pw 128 9.7 0.006 0.006 6.437 6.901 fft_wrap_pw1pw2_140 523 13.2 0.477 0.524 6.602 6.714 dbcsr_complete_redistribute 395 12.7 1.167 1.194 4.510 6.290 calculate_dm_sparse 128 9.5 0.003 0.017 5.790 5.915 fft3d_ps 1291 14.7 2.695 2.897 5.745 5.819 grid_collocate_task_list 128 9.7 5.082 5.690 5.082 5.690 rs_pw_transfer 1046 11.9 0.014 0.014 5.020 5.567 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.461 5.466 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.564 5.226 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.328 5.105 mp_sum_l 7870 13.0 3.285 4.901 3.285 4.901 mp_allgather_i34 2507 14.6 1.613 4.838 1.613 4.838 mp_alltoall_d11v 2415 14.1 4.161 4.824 4.161 4.824 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.578 4.721 potential_pw2rs 128 12.3 0.020 0.022 4.455 4.469 calculate_first_density_matrix 1 7.0 0.006 0.031 4.121 4.157 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.356 4.103 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.032 4.072 mp_alltoall_i22 716 14.1 1.970 3.882 1.970 3.882 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.735 3.736 mp_sum_d 4458 12.2 2.492 3.665 2.492 3.665 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.677000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=882.090909, yerr=9.423901 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/18/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 4.353792E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.153982E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379572320 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56948. MP_Allreduce 11296 1066. MP_Sync 170 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.055 0.113 187.008 187.010 qs_mol_dyn_low 1 2.0 0.003 0.004 186.362 186.376 qs_forces 11 3.9 0.031 0.040 186.250 186.257 qs_energies 11 4.9 0.060 0.159 179.191 179.208 scf_env_do_scf 11 5.9 0.001 0.004 161.078 161.090 velocity_verlet 10 3.0 0.003 0.003 123.028 123.030 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 114.753 114.755 dbcsr_multiply_generic 2507 12.6 0.204 0.247 79.817 80.546 qs_scf_new_mos 117 7.6 0.001 0.001 79.291 79.584 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.291 79.584 ot_scf_mini 117 9.6 0.004 0.005 74.808 75.119 multiply_cannon 2507 13.6 0.557 0.592 55.039 58.028 multiply_cannon_loop 2507 14.6 1.180 1.204 51.393 53.219 init_scf_loop 11 6.9 0.001 0.005 46.200 46.201 ot_mini 117 10.6 0.001 0.001 42.308 42.622 prepare_preconditioner 11 7.9 0.000 0.000 42.070 42.098 make_preconditioner 11 8.9 0.000 0.002 42.070 42.098 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.784 40.721 multiply_cannon_multrec 30084 15.6 14.074 19.801 26.412 31.585 rebuild_ks_matrix 128 8.3 0.001 0.001 29.081 29.380 qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.025 29.081 29.380 mp_waitall_1 147882 16.7 17.457 27.009 17.457 27.009 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.288 26.546 qs_ot_get_derivative 117 11.6 0.001 0.002 22.603 22.913 make_m2s 5014 13.6 0.099 0.103 20.400 21.476 make_images 5014 14.6 1.970 2.298 20.091 21.166 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.167 19.744 apply_single 128 13.6 0.001 0.001 19.166 19.743 ot_diis_step 117 11.6 0.017 0.019 19.583 19.584 qs_ot_get_p 128 10.4 0.001 0.001 18.700 19.032 cp_fm_cholesky_invert 11 10.9 16.230 16.239 16.230 16.239 cp_fm_upper_to_full 105 14.7 10.891 16.166 10.891 16.166 multiply_cannon_metrocomm3 30084 15.6 0.047 0.050 6.620 15.079 qs_ot_p2m_diag 83 11.4 0.342 0.389 14.695 14.747 sum_up_and_integrate 128 10.3 0.140 0.151 14.045 14.070 integrate_v_rspace 128 11.3 0.003 0.003 13.905 13.934 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.412 13.413 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.058 13.090 calculate_rho_elec 128 8.7 0.174 0.190 13.058 13.089 make_images_data 5014 15.6 0.064 0.069 11.013 12.978 multiply_cannon_sync_h2d 30084 15.6 11.705 12.623 11.705 12.623 dbcsr_complete_redistribute 395 12.7 1.511 1.633 8.913 12.608 dbcsr_mm_accdrv_process 62264 16.2 7.290 8.327 11.914 12.462 hybrid_alltoall_any 5200 16.5 0.526 2.209 9.942 12.106 init_scf_run 11 5.9 0.000 0.001 11.852 11.864 scf_env_initial_rho_setup 11 6.9 0.009 0.021 11.852 11.864 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.542 11.246 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.331 10.334 cp_fm_redistribute_end 83 14.4 1.787 10.265 1.800 10.269 cp_fm_diag_elpa_base 83 14.4 7.865 9.662 8.438 10.146 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.263 9.854 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.345 9.563 mp_alltoall_i22 716 14.1 5.496 9.136 5.496 9.136 grid_integrate_task_list 128 12.3 7.529 7.921 7.529 7.921 pw_transfer 1547 11.6 0.084 0.100 7.774 7.845 cp_fm_cholesky_decompose 22 10.9 7.546 7.650 7.546 7.650 wfi_extrapolate 11 7.9 0.001 0.001 7.629 7.629 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.549 7.625 multiply_cannon_metrocomm4 25070 15.6 0.075 0.086 2.815 7.334 mp_irecv_dv 76098 16.2 2.668 7.061 2.668 7.061 fft_wrap_pw1pw2_140 523 13.2 0.482 0.493 6.681 6.766 density_rs2pw 128 9.7 0.006 0.006 6.187 6.564 calculate_dm_sparse 128 9.5 0.001 0.001 6.138 6.232 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.932 5.985 fft3d_ps 1291 14.7 2.800 2.867 5.781 5.852 grid_collocate_task_list 128 9.7 5.202 5.659 5.202 5.659 mp_alltoall_d11v 2415 14.1 4.811 5.253 4.811 5.253 rs_pw_transfer 1046 11.9 0.013 0.015 4.660 5.133 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.835 4.946 qs_energies_init_hamiltonians 11 5.9 0.036 0.038 4.608 4.621 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.398 4.510 potential_pw2rs 128 12.3 0.023 0.023 4.252 4.264 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.199 4.248 calculate_first_density_matrix 1 7.0 0.005 0.019 4.027 4.048 dbcsr_dot_sd 1318 12.0 1.352 1.457 2.823 3.902 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.010000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1089.727273, yerr=18.805661 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/19/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 5.910926E+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 1979136 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.2 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 1.500729E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243360 MPI messages size (bytes): total size 1.342108E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.514910E+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 115584 60599304192 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592540656 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9028 51. MP_Alltoall 9736 793528. MP_ISend 40516 2095952. MP_IRecv 40516 2095058. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 57658. MP_Allreduce 11099 1171. MP_Sync 88 MP_Alltoall 1724 18848021. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 174.030 174.031 qs_mol_dyn_low 1 2.0 0.003 0.003 173.641 173.653 qs_forces 11 3.9 0.003 0.003 173.542 173.549 qs_energies 11 4.9 0.001 0.001 166.209 166.221 scf_env_do_scf 11 5.9 0.001 0.001 148.549 148.559 velocity_verlet 10 3.0 0.011 0.014 114.322 114.326 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 112.633 112.635 dbcsr_multiply_generic 2535 12.6 0.193 0.210 76.414 77.037 qs_scf_new_mos 118 7.6 0.001 0.001 76.566 76.683 qs_scf_loop_do_ot 118 8.6 0.001 0.001 76.565 76.682 ot_scf_mini 118 9.6 0.004 0.004 72.105 72.239 multiply_cannon 2535 13.6 0.586 0.613 55.668 59.964 multiply_cannon_loop 2535 14.6 0.449 0.459 50.712 51.902 ot_mini 118 10.6 0.001 0.001 40.610 40.755 mp_waitall_1 127164 16.7 27.362 35.951 27.362 35.951 init_scf_loop 11 6.9 0.000 0.000 35.757 35.758 prepare_preconditioner 11 7.9 0.000 0.000 31.864 31.893 make_preconditioner 11 8.9 0.000 0.000 31.864 31.893 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.764 30.007 rebuild_ks_matrix 129 8.3 0.001 0.001 28.943 29.070 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 28.942 29.069 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.438 26.558 multiply_cannon_multrec 10140 15.6 10.448 14.497 17.822 22.279 multiply_cannon_metrocomm3 10140 15.6 0.023 0.025 13.024 20.709 qs_ot_get_derivative 118 11.6 0.001 0.002 20.223 20.361 ot_diis_step 118 11.6 0.020 0.022 20.310 20.310 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.852 20.239 apply_single 129 13.6 0.001 0.001 19.851 20.239 make_m2s 5070 13.6 0.069 0.074 16.992 19.573 make_images 5070 14.6 2.361 2.971 16.682 19.266 cp_fm_cholesky_invert 11 10.9 18.302 18.308 18.302 18.308 qs_ot_get_p 129 10.4 0.001 0.001 18.054 18.217 sum_up_and_integrate 129 10.3 0.181 0.192 14.157 14.204 qs_ot_p2m_diag 84 11.4 0.501 0.507 14.122 14.138 integrate_v_rspace 129 11.3 0.004 0.004 13.975 14.031 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.273 13.309 calculate_rho_elec 129 8.7 0.259 0.271 13.273 13.308 make_images_data 5070 15.6 0.053 0.061 10.377 13.030 cp_dbcsr_syevd 84 12.4 0.005 0.005 12.909 12.911 hybrid_alltoall_any 5257 16.5 0.817 3.575 10.124 12.458 multiply_cannon_sync_h2d 10140 15.6 11.569 12.279 11.569 12.279 init_scf_run 11 5.9 0.000 0.001 10.842 10.842 scf_env_initial_rho_setup 11 6.9 0.011 0.072 10.842 10.842 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.821 9.833 cp_fm_diag_elpa_base 84 14.4 9.575 9.654 9.809 9.821 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.247 8.346 multiply_cannon_metrocomm1 10140 15.6 0.029 0.030 4.647 8.239 grid_integrate_task_list 129 12.3 7.802 8.070 7.802 8.070 cp_fm_cholesky_decompose 22 10.9 7.927 8.045 7.927 8.045 pw_transfer 1559 11.6 0.084 0.091 7.831 7.848 mp_allgather_i34 2535 14.6 3.139 7.781 3.139 7.781 dbcsr_mm_accdrv_process 20958 16.1 2.680 3.425 7.005 7.675 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.608 7.622 wfi_extrapolate 11 7.9 0.001 0.001 7.439 7.440 fft_wrap_pw1pw2_140 527 13.2 0.506 0.531 6.687 6.709 density_rs2pw 129 9.7 0.005 0.006 6.007 6.426 calculate_dm_sparse 129 9.5 0.001 0.001 6.178 6.284 grid_collocate_task_list 129 9.7 5.533 5.951 5.533 5.951 fft3d_ps 1301 14.7 2.745 2.810 5.753 5.779 dbcsr_complete_redistribute 397 12.7 2.194 2.447 5.478 5.761 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.566 5.604 mp_alltoall_d11v 2429 14.1 4.891 5.469 4.891 5.469 multiply_cannon_metrocomm4 7605 15.6 0.024 0.027 1.894 5.439 mp_irecv_dv 29150 15.9 1.856 5.359 1.856 5.359 qs_energies_init_hamiltonians 11 5.9 0.004 0.013 5.245 5.245 rs_pw_transfer 1054 12.0 0.012 0.013 4.125 4.556 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.233 4.270 potential_pw2rs 129 12.3 0.027 0.028 4.100 4.116 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.651 3.973 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.564 3.860 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.801 3.840 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.604 3.666 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.503 3.546 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.031000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1408.272727, yerr=42.591273 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 11.786060E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 1980288 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.1 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 3.053560E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101160 MPI messages size (bytes): total size 1.144969E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.318398E+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 45648 35433480192 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592338480 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58564. MP_Allreduce 11104 1511. MP_Sync 88 MP_Alltoall 1724 36993632. 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 0.032 0.051 293.259 293.262 qs_mol_dyn_low 1 2.0 0.003 0.003 292.596 292.608 qs_forces 11 3.9 0.003 0.003 292.495 292.500 qs_energies 11 4.9 0.001 0.001 283.902 283.914 scf_env_do_scf 11 5.9 0.001 0.001 260.726 260.745 velocity_verlet 10 3.0 0.002 0.002 210.855 210.865 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 136.345 136.346 init_scf_loop 11 6.9 0.000 0.000 124.122 124.123 prepare_preconditioner 11 7.9 0.000 0.000 119.364 119.403 make_preconditioner 11 8.9 0.000 0.000 119.364 119.403 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.223 116.487 qs_scf_new_mos 118 7.6 0.001 0.001 93.747 93.933 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.746 93.932 ot_scf_mini 118 9.6 0.004 0.004 88.847 88.933 dbcsr_multiply_generic 2529 12.6 0.215 0.222 85.051 85.916 cp_fm_upper_to_full 106 14.8 52.263 74.351 52.263 74.351 multiply_cannon 2529 13.6 0.715 0.761 59.602 60.645 multiply_cannon_loop 2529 14.6 0.473 0.486 55.757 57.924 ot_mini 118 10.6 0.001 0.001 45.915 46.027 dbcsr_complete_redistribute 397 12.7 3.991 4.034 28.861 41.297 copy_fm_to_dbcsr 210 11.7 0.002 0.002 25.448 37.867 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.094 35.347 cp_fm_cholesky_invert 11 10.9 34.464 34.471 34.464 34.471 rebuild_ks_matrix 129 8.3 0.001 0.001 33.935 34.092 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 33.934 34.092 mp_waitall_1 104580 16.8 28.944 33.608 28.944 33.608 mp_alltoall_i22 720 14.1 20.985 33.601 20.985 33.601 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.714 31.859 qs_ot_get_p 129 10.4 0.001 0.001 27.145 27.254 qs_ot_get_derivative 118 11.6 0.002 0.002 25.070 25.161 qs_ot_p2m_diag 84 11.4 0.890 0.895 22.811 22.845 make_m2s 5058 13.6 0.079 0.081 20.298 21.383 multiply_cannon_metrocomm3 10116 15.6 0.024 0.025 19.315 21.186 cp_dbcsr_syevd 84 12.4 0.006 0.006 21.020 21.023 make_images 5058 14.6 3.803 3.910 19.814 20.903 ot_diis_step 118 11.6 0.022 0.023 20.801 20.802 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.763 20.211 apply_single 129 13.6 0.001 0.001 19.763 20.211 multiply_cannon_multrec 10116 15.6 10.575 12.316 18.079 18.160 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.704 17.704 cp_fm_diag_elpa_base 84 14.4 13.323 14.901 17.699 17.699 sum_up_and_integrate 129 10.3 0.324 0.326 15.941 16.033 multiply_cannon_sync_h2d 10116 15.6 15.780 15.791 15.780 15.791 integrate_v_rspace 129 11.3 0.004 0.004 15.617 15.710 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.172 15.188 calculate_rho_elec 129 8.7 0.486 0.487 15.171 15.187 init_scf_run 11 5.9 0.000 0.001 13.227 13.228 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.227 13.227 hybrid_alltoall_any 5245 16.5 1.318 3.103 10.949 12.681 make_images_data 5058 15.6 0.061 0.065 10.854 12.671 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.855 9.922 cp_fm_cholesky_decompose 22 10.9 9.249 9.275 9.249 9.275 dbcsr_mm_accdrv_process 20934 16.1 3.903 5.779 7.263 9.111 wfi_extrapolate 11 7.9 0.001 0.001 8.890 8.891 grid_integrate_task_list 129 12.3 8.606 8.797 8.606 8.797 pw_transfer 1559 11.6 0.092 0.094 8.509 8.518 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.272 8.280 qs_energies_init_hamiltonians 11 5.9 0.010 0.023 7.925 7.925 fft_wrap_pw1pw2_140 527 13.2 0.545 0.551 7.302 7.310 mp_alltoall_d11v 2429 14.1 7.089 7.249 7.089 7.249 calculate_dm_sparse 129 9.5 0.001 0.001 6.751 6.873 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.442 6.521 grid_collocate_task_list 129 9.7 6.387 6.427 6.387 6.427 fft3d_ps 1301 14.7 2.793 2.818 6.299 6.320 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.158 6.275 density_rs2pw 129 9.7 0.005 0.005 6.149 6.180 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=293.262000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2688.727273, yerr=188.988740 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 1.262010E+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 18534336. 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 0.025 0.072 85.737 85.738 qs_energies 1 2.0 0.000 0.001 85.194 85.209 ls_scf 1 3.0 0.000 0.000 84.019 84.033 dbcsr_multiply_generic 111 6.7 0.035 0.085 72.949 73.137 multiply_cannon 111 7.7 0.018 0.022 56.284 57.410 multiply_cannon_loop 111 8.7 0.205 0.215 52.753 53.880 ls_scf_main 1 4.0 0.000 0.000 52.302 52.303 density_matrix_trs4 2 5.0 0.002 0.003 46.799 46.885 ls_scf_init_scf 1 4.0 0.000 0.000 28.671 28.672 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.590 27.639 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.330 25.362 mp_waitall_1 11031 10.9 22.562 25.170 22.562 25.170 multiply_cannon_multrec 2664 9.7 8.170 8.844 15.587 17.283 multiply_cannon_sync_h2d 2664 9.7 13.638 16.586 13.638 16.586 make_m2s 222 7.7 0.009 0.011 13.034 13.613 make_images 222 8.7 0.099 0.110 13.011 13.592 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.868 12.684 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.492 8.311 hybrid_alltoall_any 227 10.6 0.215 1.833 6.509 8.167 make_images_data 222 9.7 0.004 0.005 7.533 8.129 dbcsr_mm_accdrv_process 4760 10.4 0.504 0.608 7.035 8.009 dbcsr_mm_accdrv_process_sort 4760 11.4 6.330 7.239 6.330 7.239 calculate_norms 4752 9.8 5.538 6.221 5.538 6.221 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.117 5.267 mp_sum_l 807 5.4 3.092 4.615 3.092 4.615 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.044 3.542 mp_irecv_dv 6231 10.9 2.026 3.510 2.026 3.510 arnoldi_extremal 4 6.8 0.000 0.000 3.360 3.394 arnoldi_normal_ev 4 7.8 0.001 0.002 3.360 3.394 make_images_sizes 222 9.7 0.000 0.000 0.806 3.381 mp_alltoall_i44 222 10.7 0.806 3.380 0.806 3.380 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.261 3.361 build_subspace 16 8.4 0.009 0.012 3.223 3.226 ls_scf_post 1 4.0 0.000 0.000 3.046 3.060 ls_scf_store_result 1 5.0 0.000 0.000 2.876 2.906 dbcsr_special_finalize 555 9.7 0.005 0.006 2.337 2.729 dbcsr_merge_single_wm 555 10.7 0.471 0.649 2.329 2.721 make_images_pack 222 9.7 2.210 2.626 2.212 2.628 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.363 2.607 dbcsr_sort_data 658 11.4 2.116 2.464 2.116 2.464 dbcsr_matrix_vector_mult_local 304 10.0 2.063 2.454 2.065 2.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.218 2.323 buffer_matrices_ensure_size 222 8.7 1.797 2.221 1.797 2.221 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.766 1.768 rebuild_ks_matrix 3 7.3 0.000 0.000 1.757 1.758 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.757 1.758 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.738000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 2.098594E+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 0.037 0.071 90.929 90.932 qs_energies 1 2.0 0.001 0.011 90.286 90.294 ls_scf 1 3.0 0.001 0.004 88.951 88.955 dbcsr_multiply_generic 111 6.7 0.015 0.019 75.029 75.463 multiply_cannon 111 7.7 0.028 0.038 53.029 57.119 ls_scf_main 1 4.0 0.000 0.002 54.708 54.721 multiply_cannon_loop 111 8.7 0.116 0.123 49.745 53.737 density_matrix_trs4 2 5.0 0.002 0.005 49.054 49.289 ls_scf_init_scf 1 4.0 0.001 0.002 30.726 30.729 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.560 29.681 mp_waitall_1 9105 10.9 20.524 29.495 20.524 29.495 multiply_cannon_multrec 1332 9.7 13.163 16.941 22.484 27.451 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.126 27.142 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.367 20.888 make_m2s 222 7.7 0.006 0.008 15.147 15.858 make_images 222 8.7 1.571 1.970 15.117 15.829 dbcsr_mm_accdrv_process 4041 10.4 0.269 0.453 8.922 10.483 dbcsr_mm_accdrv_process_sort 4041 11.4 8.510 10.030 8.510 10.030 make_images_data 222 9.7 0.004 0.004 8.575 9.487 hybrid_alltoall_any 227 10.6 0.522 2.498 7.943 9.130 mp_sum_l 807 5.4 5.566 8.813 5.566 8.813 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.221 7.569 mp_irecv_dv 3311 11.0 3.201 7.505 3.201 7.505 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.300 6.969 calculate_norms 2376 9.8 6.028 6.828 6.028 6.828 multiply_cannon_sync_h2d 1332 9.7 4.858 5.973 4.858 5.973 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.065 5.296 arnoldi_extremal 4 6.8 0.000 0.000 4.732 4.757 arnoldi_normal_ev 4 7.8 0.001 0.005 4.732 4.757 build_subspace 16 8.4 0.014 0.021 4.469 4.472 ls_scf_post 1 4.0 0.000 0.001 3.516 3.522 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.159 3.403 ls_scf_store_result 1 5.0 0.000 0.000 3.215 3.336 dbcsr_matrix_vector_mult_local 304 10.0 2.743 3.227 2.745 3.229 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.203 2.832 ls_scf_dm_to_ks 2 5.0 0.000 0.002 2.506 2.596 make_images_pack 222 9.7 2.027 2.392 2.029 2.394 mp_allgather_i34 111 8.7 0.980 2.297 0.980 2.297 dbcsr_sort_data 436 11.2 1.842 2.135 1.842 2.135 dbcsr_data_new 4174 10.1 1.614 1.858 1.614 1.858 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.820 1.824 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.932000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1734.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 2.715611E+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 0.043 0.101 93.678 93.679 qs_energies 1 2.0 0.000 0.000 92.897 92.901 ls_scf 1 3.0 0.000 0.001 91.386 91.389 dbcsr_multiply_generic 111 6.7 0.016 0.022 76.152 76.427 ls_scf_main 1 4.0 0.000 0.000 57.134 57.137 multiply_cannon 111 7.7 0.040 0.088 52.561 56.441 multiply_cannon_loop 111 8.7 0.100 0.105 48.951 53.144 density_matrix_trs4 2 5.0 0.002 0.003 51.206 51.397 mp_waitall_1 7281 11.0 23.124 33.307 23.124 33.307 ls_scf_init_scf 1 4.0 0.000 0.002 30.692 30.695 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.550 29.640 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.100 27.118 multiply_cannon_multrec 888 9.7 12.606 15.300 21.218 24.513 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.683 22.939 make_m2s 222 7.7 0.006 0.008 16.678 17.935 make_images 222 8.7 1.975 2.307 16.640 17.894 make_images_data 222 9.7 0.003 0.004 9.387 10.481 hybrid_alltoall_any 227 10.6 0.621 2.868 8.990 10.357 dbcsr_mm_accdrv_process 3754 10.4 0.234 0.408 8.154 9.319 dbcsr_mm_accdrv_process_sort 3754 11.4 7.785 8.912 7.785 8.912 mp_sum_l 807 5.4 5.373 8.767 5.373 8.767 multiply_cannon_sync_h2d 888 9.7 6.044 7.756 6.044 7.756 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.445 6.900 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.175 6.873 mp_irecv_dv 2335 11.1 2.428 6.842 2.428 6.842 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.678 6.650 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.936 5.159 arnoldi_extremal 4 6.8 0.000 0.000 5.115 5.137 arnoldi_normal_ev 4 7.8 0.001 0.005 5.115 5.137 build_subspace 16 8.4 0.014 0.020 4.800 4.804 calculate_norms 1584 9.8 4.268 4.607 4.268 4.607 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.478 3.791 mp_allgather_i34 111 8.7 1.442 3.759 1.442 3.759 dbcsr_matrix_vector_mult_local 304 10.0 3.029 3.603 3.032 3.605 ls_scf_post 1 4.0 0.000 0.003 3.560 3.564 ls_scf_store_result 1 5.0 0.000 0.000 3.267 3.384 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.772 2.889 dbcsr_sort_data 325 11.1 1.898 2.136 1.898 2.136 make_images_pack 222 9.7 1.817 2.121 1.820 2.124 make_images_sizes 222 9.7 0.000 0.000 0.961 2.073 mp_alltoall_i44 222 10.7 0.961 2.072 0.961 2.072 dbcsr_data_release 9322 10.9 1.291 1.967 1.291 1.967 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.679000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2171.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 3.346342E+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 0.033 0.054 96.991 96.992 qs_energies 1 2.0 0.000 0.000 96.344 96.351 ls_scf 1 3.0 0.000 0.002 94.702 94.710 dbcsr_multiply_generic 111 6.7 0.017 0.022 78.645 78.855 ls_scf_main 1 4.0 0.000 0.000 58.934 58.935 multiply_cannon 111 7.7 0.064 0.132 51.786 55.986 density_matrix_trs4 2 5.0 0.002 0.003 52.907 53.030 multiply_cannon_loop 111 8.7 0.114 0.125 46.817 49.465 ls_scf_init_scf 1 4.0 0.000 0.002 32.545 32.547 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.408 31.474 mp_waitall_1 6369 11.0 22.996 29.248 22.996 29.248 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.920 28.933 multiply_cannon_multrec 1332 9.7 14.170 17.105 22.123 24.932 make_m2s 222 7.7 0.007 0.009 21.239 22.597 make_images 222 8.7 3.132 3.592 21.188 22.549 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.437 16.656 make_images_data 222 9.7 0.004 0.004 11.857 13.594 hybrid_alltoall_any 227 10.6 0.799 3.804 11.188 12.842 dbcsr_mm_accdrv_process 3641 10.4 0.210 0.399 7.582 9.121 dbcsr_mm_accdrv_process_sort 3641 11.4 7.210 8.703 7.210 8.703 mp_sum_l 807 5.4 4.041 7.708 4.041 7.708 multiply_cannon_sync_h2d 1332 9.7 5.535 6.122 5.535 6.122 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.088 6.083 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.044 6.077 mp_irecv_dv 3229 10.9 2.022 6.026 2.022 6.026 arnoldi_extremal 4 6.8 0.000 0.000 5.259 5.272 arnoldi_normal_ev 4 7.8 0.001 0.005 5.258 5.272 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.535 5.172 build_subspace 16 8.4 0.014 0.021 4.917 4.925 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.551 4.748 calculate_norms 2376 9.8 4.190 4.543 4.190 4.543 mp_allgather_i34 111 8.7 2.095 4.290 2.095 4.290 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.592 3.903 dbcsr_matrix_vector_mult_local 304 10.0 3.206 3.697 3.208 3.699 dbcsr_sort_data 658 11.4 3.039 3.407 3.039 3.407 ls_scf_post 1 4.0 0.000 0.001 3.223 3.230 dbcsr_special_finalize 555 9.7 0.006 0.007 2.786 3.145 dbcsr_merge_single_wm 555 10.7 0.531 0.634 2.778 3.137 ls_scf_store_result 1 5.0 0.000 0.000 2.978 3.027 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.888 2.943 dbcsr_data_release 10477 10.7 1.592 2.475 1.592 2.475 dbcsr_finalize 304 7.8 0.049 0.061 1.802 1.985 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.992000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2749.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 4.638343E+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 0.041 0.055 98.817 98.818 qs_energies 1 2.0 0.000 0.000 98.057 98.064 ls_scf 1 3.0 0.000 0.000 96.135 96.141 dbcsr_multiply_generic 111 6.7 0.017 0.019 77.911 78.212 ls_scf_main 1 4.0 0.000 0.000 61.992 61.992 multiply_cannon 111 7.7 0.079 0.176 54.821 59.641 density_matrix_trs4 2 5.0 0.002 0.003 55.057 55.123 multiply_cannon_loop 111 8.7 0.069 0.077 50.345 53.286 mp_waitall_1 5436 11.0 25.848 31.254 25.848 31.254 ls_scf_init_scf 1 4.0 0.000 0.000 30.515 30.520 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.349 29.394 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.162 27.172 multiply_cannon_multrec 444 9.7 14.204 16.594 21.314 24.524 make_m2s 222 7.7 0.004 0.005 17.570 20.027 make_images 222 8.7 3.718 4.435 17.509 19.968 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.692 16.507 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.031 15.825 make_images_data 222 9.7 0.003 0.004 9.929 12.228 hybrid_alltoall_any 227 10.6 0.793 3.802 9.659 11.968 multiply_cannon_sync_h2d 444 9.7 6.443 8.213 6.443 8.213 dbcsr_mm_accdrv_process 3003 10.4 0.186 0.344 6.821 7.960 dbcsr_mm_accdrv_process_sort 3003 11.4 6.508 7.617 6.508 7.617 mp_allgather_i34 111 8.7 2.704 6.958 2.704 6.958 mp_sum_l 807 5.4 3.559 6.822 3.559 6.822 arnoldi_extremal 4 6.8 0.000 0.000 5.813 5.823 arnoldi_normal_ev 4 7.8 0.001 0.004 5.813 5.823 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.646 5.507 build_subspace 16 8.4 0.015 0.020 5.421 5.430 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.575 4.721 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.209 4.392 dbcsr_matrix_vector_mult_local 304 10.0 3.738 4.200 3.740 4.202 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.706 4.000 mp_irecv_dv 1241 11.2 1.686 3.977 1.686 3.977 calculate_norms 792 9.8 3.522 3.665 3.522 3.665 ls_scf_post 1 4.0 0.000 0.000 3.629 3.636 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.351 3.452 ls_scf_store_result 1 5.0 0.000 0.000 3.398 3.445 make_images_sizes 222 9.7 0.000 0.000 0.990 3.238 mp_alltoall_i44 222 10.7 0.990 3.237 0.990 3.237 dbcsr_finalize 304 7.8 0.062 0.078 2.201 2.264 dbcsr_merge_all 275 8.9 0.476 0.540 2.048 2.103 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.818000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3608.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4989f366a70aed8d65b3fd87422cb34b918a69e1_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 8.775606E+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 0.076 0.093 107.273 107.274 qs_energies 1 2.0 0.000 0.000 105.286 105.300 ls_scf 1 3.0 0.000 0.000 102.429 102.443 dbcsr_multiply_generic 111 6.7 0.023 0.029 76.620 76.746 ls_scf_main 1 4.0 0.000 0.000 65.202 65.203 density_matrix_trs4 2 5.0 0.002 0.003 56.454 56.514 multiply_cannon 111 7.7 0.144 0.250 49.268 51.528 multiply_cannon_loop 111 8.7 0.068 0.069 45.916 46.679 ls_scf_init_scf 1 4.0 0.000 0.000 33.576 33.577 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.251 32.264 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.445 29.456 mp_waitall_1 4527 11.1 21.331 25.022 21.331 25.022 make_m2s 222 7.7 0.005 0.005 23.597 24.468 make_images 222 8.7 4.585 4.998 23.491 24.361 multiply_cannon_multrec 444 9.7 17.876 18.633 22.549 23.257 hybrid_alltoall_any 227 10.6 1.663 3.647 12.644 15.413 make_images_data 222 9.7 0.003 0.003 12.833 15.155 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.922 11.196 multiply_cannon_sync_h2d 444 9.7 8.844 8.883 8.844 8.883 arnoldi_extremal 4 6.8 0.000 0.000 7.454 7.466 arnoldi_normal_ev 4 7.8 0.002 0.008 7.454 7.466 build_subspace 16 8.4 0.026 0.037 6.914 6.924 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.564 5.723 dbcsr_matrix_vector_mult_local 304 10.0 5.128 5.452 5.130 5.454 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.954 5.199 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.759 4.851 dbcsr_mm_accdrv_process 1814 10.4 0.261 0.343 4.497 4.641 dbcsr_mm_accdrv_process_sort 1814 11.4 4.190 4.325 4.190 4.325 ls_scf_post 1 4.0 0.000 0.000 3.651 3.665 make_images_sizes 222 9.7 0.000 0.000 1.437 3.517 mp_alltoall_i44 222 10.7 1.436 3.517 1.436 3.517 ls_scf_store_result 1 5.0 0.000 0.000 3.403 3.415 calculate_norms 792 9.8 3.243 3.272 3.243 3.272 dbcsr_finalize 304 7.8 0.082 0.090 3.098 3.145 mp_allgather_i34 111 8.7 0.994 3.077 0.994 3.077 dbcsr_merge_all 275 8.9 0.891 0.917 2.870 2.923 dbcsr_data_release 12724 10.6 2.344 2.888 2.344 2.888 dbcsr_complete_redistribute 5 7.6 1.426 1.473 2.758 2.863 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.826 2.826 dbcsr_sort_data 325 11.1 2.444 2.521 2.444 2.521 matrix_ls_to_qs 2 6.0 0.000 0.000 2.401 2.507 dbcsr_new_transposed 4 7.5 0.243 0.252 2.266 2.282 dbcsr_frobenius_norm 74 6.6 2.057 2.130 2.188 2.223 dbcsr_add_d 103 6.2 0.000 0.000 2.148 2.211 dbcsr_add_anytype 103 7.2 0.860 0.894 2.148 2.211 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.190 2.193 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.274000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6829.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 4989f366a70aed8d65b3fd87422cb34b918a69e1 Summary: empty Status: OK