=== 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: f387d9e52db66ef3f179c70ace9df802df4c9cad ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/01 job id: 44793999 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/02 job id: 44794000 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/03 job id: 44794001 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/04 job id: 44794002 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/05 job id: 44794003 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/06 job id: 44794004 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/07 job id: 44794005 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/08 job id: 44794006 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/09 job id: 44794007 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/10 job id: 44794008 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/11 job id: 44794009 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/12 job id: 44794010 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/13 job id: 44794011 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/14 job id: 44794014 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/15 job id: 44794015 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/16 job id: 44794017 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/17 job id: 44794018 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/18 job id: 44794020 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/19 job id: 44794023 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/20 job id: 44794024 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/21 job id: 44794026 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/22 job id: 44794027 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/23 job id: 44794030 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/24 job id: 44794031 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/25 job id: 44794033 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/26 job id: 44794037 --- 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 0.033 134.369 134.370 farming_run 1 2.0 133.736 133.744 134.342 134.344 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.460187E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 229 1108280. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.026 115.902 115.902 qs_energies 1 2.0 0.000 0.000 115.622 115.625 mp2_main 1 3.0 0.000 0.000 113.647 113.649 mp2_gpw_main 1 4.0 0.025 0.033 112.814 112.816 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 93.899 94.368 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.450 55.915 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.171 41.760 47.205 get_2c_integrals 1 6.0 0.000 0.000 37.513 38.273 integrate_v_rspace 273 8.0 0.442 0.453 25.127 30.292 pw_transfer 6555 10.6 0.372 0.398 27.388 28.205 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.056 26.726 grid_integrate_task_list 273 9.0 20.934 26.584 20.934 26.584 fft_wrap_pw1pw2_100 2178 12.4 1.195 1.441 23.570 24.243 compute_2c_integrals 1 7.0 0.002 0.003 19.635 19.641 compute_2c_integrals_loop_lm 1 8.0 0.004 0.005 18.852 19.344 mp2_eri_2c_integrate_gpw 1 9.0 2.367 2.418 18.848 19.343 rpa_ri_compute_en 1 5.0 0.001 0.002 18.804 18.936 cp_fm_cholesky_decompose 12 8.2 17.857 18.639 17.857 18.639 cholesky_decomp 1 7.0 0.000 0.000 16.723 17.516 fft3d_s 5443 13.4 16.136 16.604 16.159 16.625 ao_to_mo_and_store_B_mult_1 272 7.0 10.857 15.594 10.857 15.594 calculate_wavefunction 272 8.0 5.425 5.574 12.560 13.192 rpa_num_int 1 6.0 0.000 0.001 10.537 10.538 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.495 10.537 calc_mat_Q 8 8.0 0.000 0.000 9.310 9.438 contract_S_to_Q 8 9.0 0.000 0.000 8.732 8.856 calc_potential_gpw 544 9.5 0.005 0.006 8.256 8.602 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.210 8.558 potential_pw2rs 545 10.0 0.108 0.110 7.676 8.437 parallel_gemm_fm 14 9.1 0.000 0.000 8.313 8.428 parallel_gemm_fm_cosma 14 10.1 8.313 8.427 8.313 8.427 collocate_single_gaussian 272 10.0 0.039 0.041 7.448 7.734 create_integ_mat 1 6.0 0.022 0.028 7.706 7.707 array2fm 1 7.0 0.000 0.000 6.679 7.202 pw_scatter_s 2720 13.7 4.441 4.576 4.441 4.576 pw_gather_s 2722 13.2 3.868 4.164 3.868 4.164 array2fm_buffer_send 1 8.0 2.933 3.080 2.933 3.080 pw_poisson_solve 545 10.5 1.120 1.179 2.161 2.342 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.812727, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2731.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 0.036 396.941 396.943 farming_run 1 2.0 396.086 396.090 396.906 396.909 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.224372E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 704 407793. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 2368424. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.044 210.205 210.206 qs_energies 1 2.0 0.000 0.000 209.855 209.863 scf_env_do_scf 1 3.0 0.000 0.000 107.239 107.239 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.340 106.348 rebuild_ks_matrix 4 6.0 0.000 0.000 106.339 106.347 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 106.339 106.347 hfx_ks_matrix 4 8.0 0.001 0.001 105.954 105.958 integrate_four_center 4 9.0 0.144 0.452 105.954 105.957 mp2_main 1 3.0 0.000 0.000 102.326 102.334 mp2_gpw_main 1 4.0 0.032 0.047 101.380 101.389 integrate_four_center_main 4 10.0 0.089 0.514 97.315 100.068 integrate_four_center_bin 267 11.0 97.227 100.051 97.227 100.051 init_scf_loop 1 4.0 0.000 0.000 93.022 93.022 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.926 75.950 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.495 55.517 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.160 42.195 47.180 integrate_v_rspace 95 8.0 0.402 0.574 28.542 33.362 pw_transfer 2240 10.6 0.142 0.160 29.918 30.293 ao_to_mo_and_store_B_mult_1 91 7.0 10.612 29.363 10.612 29.363 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.932 29.330 grid_integrate_task_list 95 9.0 23.829 28.836 23.829 28.836 mp2_ri_gpw_compute_en 1 5.0 0.055 0.069 26.307 28.003 fft_wrap_pw1pw2_100 730 12.4 1.266 1.456 26.656 27.051 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.846 1.895 24.625 24.634 get_2c_integrals 1 6.0 0.000 0.000 20.331 20.367 compute_2c_integrals 1 7.0 0.003 0.004 19.307 19.313 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.847 19.178 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.872 18.846 19.177 fft3d_s 1823 13.4 18.433 18.744 18.446 18.758 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.214 14.214 calculate_wavefunction 91 8.0 2.046 2.094 9.766 10.034 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.582 8.760 9.278 potential_pw2rs 186 10.0 0.034 0.036 8.642 9.185 local_gemm 172 8.0 8.205 8.718 8.205 8.718 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.225 8.591 mp2_ri_gpw_compute_en_comm 22 7.0 0.510 0.553 7.627 8.195 collocate_single_gaussian 91 10.0 0.016 0.019 7.885 8.157 calc_potential_gpw 182 9.5 0.002 0.002 7.891 8.138 mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.475 6.346 6.475 mp_sendrecv_dm3 2068 8.0 5.632 6.201 5.632 6.201 mp_sync 38 10.4 3.330 5.561 3.330 5.561 pw_gather_s 912 13.2 4.933 5.336 4.933 5.336 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.376692, 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/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.616192E+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 579374. 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 0.020 0.050 52.244 52.247 qs_mol_dyn_low 1 2.0 0.004 0.009 51.703 51.890 qs_forces 11 3.9 0.003 0.009 51.638 51.639 qs_energies 11 4.9 0.005 0.026 50.152 50.162 scf_env_do_scf 11 5.9 0.001 0.001 43.687 43.687 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 41.629 41.629 dbcsr_multiply_generic 2286 12.5 0.094 0.097 33.370 33.859 qs_scf_new_mos 108 7.5 0.000 0.001 31.602 31.891 qs_scf_loop_do_ot 108 8.5 0.001 0.001 31.602 31.890 ot_scf_mini 108 9.5 0.002 0.002 29.976 30.181 multiply_cannon 2286 13.5 0.189 0.200 26.185 27.773 multiply_cannon_loop 2286 14.5 1.477 1.554 25.505 27.145 velocity_verlet 10 3.0 0.001 0.002 25.208 25.208 ot_mini 108 10.5 0.001 0.001 19.018 19.265 qs_ot_get_derivative 108 11.5 0.001 0.001 16.085 16.270 mp_waitall_1 245248 16.5 8.304 15.175 8.304 15.175 multiply_cannon_metrocomm3 54864 15.5 0.069 0.074 5.922 13.378 multiply_cannon_multrec 54864 15.5 4.276 6.584 7.918 11.526 rebuild_ks_matrix 119 8.3 0.000 0.000 7.877 8.027 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.015 7.877 8.027 multiply_cannon_sync_h2d 54864 15.5 5.945 7.514 5.945 7.514 mp_sum_l 7207 12.9 5.338 7.096 5.338 7.096 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.946 7.087 qs_ot_get_p 119 10.4 0.001 0.001 6.406 6.725 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.433 5.889 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.342 5.466 init_scf_run 11 5.9 0.000 0.001 5.164 5.164 scf_env_initial_rho_setup 11 6.9 0.000 0.003 5.164 5.164 dbcsr_mm_accdrv_process 76910 16.1 1.140 1.807 3.563 5.058 sum_up_and_integrate 119 10.3 0.012 0.015 4.469 4.476 integrate_v_rspace 119 11.3 0.002 0.003 4.456 4.465 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.119 4.214 calculate_rho_elec 119 8.7 0.011 0.017 4.119 4.214 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.731 3.803 calculate_dm_sparse 119 9.5 0.000 0.001 3.150 3.308 jit_kernel_multiply 13 15.8 2.361 3.161 2.361 3.161 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.754 3.095 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.864 3.072 apply_single 119 13.6 0.000 0.000 2.864 3.072 calculate_first_density_matrix 1 7.0 0.000 0.003 2.980 2.988 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.870 2.870 rs_pw_transfer 974 11.9 0.011 0.012 2.665 2.782 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.673 2.674 cp_fm_redistribute_end 50 14.0 2.434 2.652 2.439 2.654 ot_diis_step 108 11.5 0.006 0.006 2.651 2.651 cp_fm_diag_elpa_base 50 14.0 0.213 2.574 0.214 2.583 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.489 2.492 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.385 2.458 density_rs2pw 119 9.7 0.004 0.004 2.167 2.303 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.193 2.237 acc_transpose_blocks 54864 15.5 0.227 0.248 1.772 2.232 wfi_extrapolate 11 7.9 0.001 0.001 2.117 2.117 grid_integrate_task_list 119 12.3 2.016 2.113 2.016 2.113 mp_sum_d 4127 12.0 1.356 2.046 1.356 2.046 init_scf_loop 11 6.9 0.000 0.002 2.040 2.041 potential_pw2rs 119 12.3 0.004 0.004 1.821 1.831 pw_transfer 1439 11.6 0.053 0.058 1.757 1.826 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.681 1.754 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.680 1.700 make_m2s 4572 13.5 0.054 0.056 1.545 1.590 fft3d_ps 1201 14.6 0.369 0.473 1.450 1.516 make_images 4572 14.5 0.133 0.138 1.463 1.507 mp_waitany 12084 13.8 1.218 1.423 1.218 1.423 mp_alltoall_d11v 2130 13.8 1.226 1.369 1.226 1.369 fft_wrap_pw1pw2_140 487 13.2 0.084 0.097 1.291 1.366 grid_collocate_task_list 119 9.7 1.291 1.364 1.291 1.364 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.731 1.147 acc_transpose_blocks_kernels 54864 16.5 0.249 0.384 0.800 1.093 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.247000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 487.260160E+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 1031878. 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 0.028 0.038 39.765 39.768 qs_mol_dyn_low 1 2.0 0.003 0.004 39.471 39.492 qs_forces 11 3.9 0.002 0.002 38.547 38.548 qs_energies 11 4.9 0.005 0.031 36.869 36.873 scf_env_do_scf 11 5.9 0.001 0.003 31.315 31.315 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 28.846 28.847 dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.483 21.872 qs_scf_new_mos 108 7.5 0.001 0.001 19.795 20.032 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.794 20.032 ot_scf_mini 108 9.5 0.002 0.003 18.917 19.088 velocity_verlet 10 3.0 0.001 0.002 18.813 18.832 multiply_cannon 2286 13.5 0.209 0.215 16.569 18.183 multiply_cannon_loop 2286 14.5 0.900 0.975 15.487 16.874 ot_mini 108 10.5 0.001 0.001 11.686 11.920 mp_waitall_1 200699 16.5 5.621 10.842 5.621 10.842 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.205 9.541 qs_ot_get_derivative 108 11.5 0.001 0.001 9.243 9.417 multiply_cannon_multrec 27432 15.5 1.996 4.345 6.127 9.124 rebuild_ks_matrix 119 8.3 0.000 0.000 7.135 7.275 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.023 7.135 7.275 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.308 6.435 dbcsr_mm_accdrv_process 47894 16.0 3.241 5.324 4.062 6.038 qs_ot_get_p 119 10.4 0.001 0.001 4.374 4.605 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.593 4.439 init_scf_run 11 5.9 0.000 0.001 4.268 4.269 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.268 4.269 sum_up_and_integrate 119 10.3 0.024 0.026 4.136 4.141 integrate_v_rspace 119 11.3 0.002 0.003 4.112 4.119 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.037 4.117 apply_single 119 13.6 0.000 0.000 3.037 4.117 mp_sum_l 7207 12.9 2.045 3.957 2.045 3.957 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.723 3.749 calculate_rho_elec 119 8.7 0.021 0.024 3.722 3.749 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.950 2.969 rs_pw_transfer 974 11.9 0.010 0.012 2.546 2.923 multiply_cannon_sync_h2d 27432 15.5 2.190 2.836 2.190 2.836 calculate_first_density_matrix 1 7.0 0.000 0.003 2.753 2.756 make_m2s 4572 13.5 0.052 0.054 2.428 2.659 make_images 4572 14.5 0.200 0.235 2.339 2.569 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.518 2.518 density_rs2pw 119 9.7 0.004 0.004 2.058 2.456 init_scf_loop 11 6.9 0.002 0.012 2.447 2.448 ot_diis_step 108 11.5 0.011 0.011 2.393 2.394 calculate_dm_sparse 119 9.5 0.000 0.001 2.282 2.354 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.112 2.203 cp_fm_diag_elpa 50 13.0 0.001 0.008 2.192 2.192 cp_fm_redistribute_end 50 14.0 1.812 2.166 1.816 2.167 cp_fm_diag_elpa_base 50 14.0 0.334 2.047 0.347 2.107 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.990 1.993 jit_kernel_multiply 9 16.2 0.768 1.967 0.768 1.967 pw_transfer 1439 11.6 0.064 0.071 1.901 1.930 grid_integrate_task_list 119 12.3 1.840 1.908 1.840 1.908 potential_pw2rs 119 12.3 0.006 0.006 1.882 1.890 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.810 1.842 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.763 1.804 prepare_preconditioner 11 7.9 0.001 0.008 1.534 1.561 make_preconditioner 11 8.9 0.002 0.018 1.533 1.561 fft3d_ps 1201 14.6 0.512 0.563 1.511 1.540 acc_transpose_blocks 27432 15.5 0.109 0.114 1.210 1.521 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.509 1.517 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.435 1.496 make_images_data 4572 15.5 0.045 0.051 1.106 1.494 wfi_extrapolate 11 7.9 0.001 0.001 1.452 1.452 fft_wrap_pw1pw2_140 487 13.2 0.079 0.086 1.411 1.443 hybrid_alltoall_any 4725 16.4 0.050 0.110 0.960 1.393 grid_collocate_task_list 119 9.7 1.231 1.361 1.231 1.361 mp_allgather_i34 2286 14.5 0.522 1.260 0.522 1.260 mp_alltoall_d11v 2130 13.8 1.123 1.215 1.123 1.215 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.152 1.204 mp_sum_d 4127 12.0 0.597 1.042 0.597 1.042 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.981 0.981 mp_sum_dm 438 4.9 0.917 0.963 0.917 0.963 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.147 0.566 0.944 mp_waitany 5720 13.7 0.540 0.942 0.540 0.942 md_output 10 3.0 0.000 0.000 0.022 0.923 md_write_output 11 3.9 0.019 0.900 0.021 0.913 update_particle_set 20 4.0 0.000 0.000 0.890 0.909 acc_transpose_blocks_kernels 27432 16.5 0.182 0.270 0.679 0.906 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.887 0.900 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.768000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.454545, yerr=0.890724 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 523.718656E+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 1341229. 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 0.018 0.032 33.028 33.030 qs_mol_dyn_low 1 2.0 0.003 0.004 32.697 32.705 qs_forces 11 3.9 0.002 0.005 31.825 31.826 qs_energies 11 4.9 0.002 0.009 30.257 30.260 scf_env_do_scf 11 5.9 0.001 0.003 25.419 25.419 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 22.895 22.895 dbcsr_multiply_generic 2286 12.5 0.095 0.097 16.362 16.458 velocity_verlet 10 3.0 0.001 0.002 15.958 15.985 qs_scf_new_mos 108 7.5 0.001 0.001 14.704 14.724 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.703 14.724 ot_scf_mini 108 9.5 0.002 0.003 13.988 13.997 multiply_cannon 2286 13.5 0.195 0.202 13.121 13.932 multiply_cannon_loop 2286 14.5 0.632 0.670 12.345 13.191 ot_mini 108 10.5 0.001 0.001 8.658 8.672 qs_ot_get_derivative 108 11.5 0.001 0.001 7.177 7.185 multiply_cannon_multrec 18288 15.5 1.949 2.911 6.884 7.132 rebuild_ks_matrix 119 8.3 0.000 0.000 6.374 6.392 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.374 6.392 dbcsr_mm_accdrv_process 38222 16.0 4.273 5.425 4.851 5.770 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.630 5.647 sum_up_and_integrate 119 10.3 0.029 0.031 3.945 3.951 integrate_v_rspace 119 11.3 0.002 0.003 3.915 3.925 init_scf_run 11 5.9 0.000 0.001 3.651 3.651 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.650 3.651 mp_waitall_1 158411 16.6 2.494 3.611 2.494 3.611 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.463 3.473 calculate_rho_elec 119 8.7 0.030 0.031 3.463 3.472 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.697 3.366 qs_ot_get_p 119 10.4 0.001 0.001 3.165 3.186 init_scf_loop 11 6.9 0.001 0.004 2.507 2.508 rs_pw_transfer 974 11.9 0.009 0.010 2.227 2.497 calculate_first_density_matrix 1 7.0 0.001 0.004 2.425 2.425 multiply_cannon_metrocomm3 18288 15.5 0.044 0.047 1.382 2.407 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.081 2.399 apply_single 119 13.6 0.000 0.000 2.080 2.399 density_rs2pw 119 9.7 0.004 0.004 1.980 2.249 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.134 2.140 pw_transfer 1439 11.6 0.065 0.071 1.960 1.968 grid_integrate_task_list 119 12.3 1.802 1.899 1.802 1.899 calculate_dm_sparse 119 9.5 0.000 0.000 1.881 1.895 make_m2s 4572 13.5 0.044 0.045 1.737 1.882 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.867 1.878 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.877 1.877 make_images 4572 14.5 0.189 0.200 1.651 1.794 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.735 1.737 prepare_preconditioner 11 7.9 0.000 0.000 1.717 1.720 make_preconditioner 11 8.9 0.000 0.001 1.717 1.720 potential_pw2rs 119 12.3 0.007 0.008 1.709 1.716 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.658 1.659 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.568 1.656 cp_fm_redistribute_end 50 14.0 1.237 1.639 1.238 1.639 jit_kernel_multiply 8 16.5 0.526 1.634 0.526 1.634 multiply_cannon_sync_h2d 18288 15.5 1.418 1.626 1.418 1.626 cp_fm_diag_elpa_base 50 14.0 0.385 1.561 0.399 1.607 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.580 1.585 fft3d_ps 1201 14.6 0.523 0.543 1.546 1.560 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.521 1.528 fft_wrap_pw1pw2_140 487 13.2 0.090 0.094 1.496 1.507 mp_sum_l 7207 12.9 1.120 1.482 1.120 1.482 ot_diis_step 108 11.5 0.011 0.011 1.461 1.462 grid_collocate_task_list 119 9.7 1.213 1.345 1.213 1.345 acc_transpose_blocks 18288 15.5 0.076 0.077 1.275 1.342 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.257 1.261 wfi_extrapolate 11 7.9 0.001 0.001 1.177 1.177 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.956 0.957 make_images_data 4572 15.5 0.045 0.049 0.784 0.952 acc_transpose_blocks_kernels 18288 16.5 0.210 0.219 0.836 0.900 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.867 0.890 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.678 0.876 mp_sum_dm 438 4.9 0.846 0.876 0.846 0.876 md_write_output 11 3.9 0.026 0.819 0.029 0.861 md_output 10 3.0 0.000 0.000 0.029 0.860 update_particle_set 20 4.0 0.000 0.000 0.830 0.857 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.815 0.817 mp_waitany 9880 13.7 0.512 0.811 0.512 0.811 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.128 0.509 0.784 mp_alltoall_d11v 2130 13.8 0.647 0.760 0.647 0.760 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.653 0.732 mp_alltoall_z22v 1201 16.6 0.624 0.729 0.624 0.729 cp_fm_cholesky_invert 11 10.9 0.696 0.699 0.696 0.699 jit_kernel_transpose 5 15.6 0.627 0.692 0.627 0.692 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.030000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.818182, yerr=2.622219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 546.316288E+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 0.041 0.076 39.047 39.050 qs_mol_dyn_low 1 2.0 0.003 0.004 38.727 38.735 qs_forces 11 3.9 0.003 0.012 38.578 38.578 qs_energies 11 4.9 0.002 0.004 36.846 36.853 scf_env_do_scf 11 5.9 0.001 0.003 31.785 31.786 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 28.389 28.390 dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.985 22.124 qs_scf_new_mos 108 7.5 0.001 0.001 19.990 20.039 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.990 20.038 ot_scf_mini 108 9.5 0.003 0.004 19.066 19.114 multiply_cannon 2286 13.5 0.227 0.272 15.610 18.532 velocity_verlet 10 3.0 0.018 0.098 17.683 17.685 multiply_cannon_loop 2286 14.5 0.933 0.965 14.663 17.590 ot_mini 108 10.5 0.001 0.001 13.183 13.247 qs_ot_get_derivative 108 11.5 0.001 0.001 11.382 11.434 multiply_cannon_multrec 27432 15.5 2.793 3.672 9.412 10.433 dbcsr_mm_accdrv_process 47916 15.9 5.663 7.785 6.524 8.314 rebuild_ks_matrix 119 8.3 0.000 0.000 6.556 6.607 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.556 6.607 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.263 6.569 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.933 6.006 apply_single 119 13.6 0.000 0.000 4.933 6.006 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.813 5.859 mp_sum_l 7207 12.9 3.865 5.024 3.865 5.024 sum_up_and_integrate 119 10.3 0.036 0.038 3.779 3.789 integrate_v_rspace 119 11.3 0.002 0.003 3.743 3.754 init_scf_run 11 5.9 0.000 0.001 3.694 3.694 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.694 3.694 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.510 3.541 calculate_rho_elec 119 8.7 0.040 0.046 3.510 3.540 init_scf_loop 11 6.9 0.001 0.002 3.375 3.378 qs_ot_get_p 119 10.4 0.001 0.001 3.303 3.374 acc_transpose_blocks 27432 15.5 0.112 0.115 1.570 2.952 mp_waitall_1 137007 16.6 1.990 2.920 1.990 2.920 prepare_preconditioner 11 7.9 0.000 0.001 2.509 2.517 make_preconditioner 11 8.9 0.000 0.001 2.509 2.516 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.122 2.444 calculate_first_density_matrix 1 7.0 0.002 0.006 2.344 2.345 acc_transpose_blocks_kernels 27432 16.5 0.268 0.278 0.948 2.324 make_m2s 4572 13.5 0.054 0.056 2.107 2.240 rs_pw_transfer 974 11.9 0.009 0.009 2.004 2.185 calculate_dm_sparse 119 9.5 0.000 0.000 2.097 2.158 make_images 4572 14.5 0.269 0.330 2.001 2.132 density_rs2pw 119 9.7 0.004 0.004 1.936 2.109 pw_transfer 1439 11.6 0.065 0.072 2.018 2.054 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.038 2.047 jit_kernel_transpose 5 15.6 0.680 2.046 0.680 2.046 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.971 2.004 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.925 1.966 grid_integrate_task_list 119 12.3 1.814 1.924 1.814 1.924 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.884 1.909 jit_kernel_multiply 10 16.0 0.800 1.858 0.800 1.858 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.785 1.787 ot_diis_step 108 11.5 0.012 0.012 1.759 1.760 cp_dbcsr_syevd 50 12.0 0.004 0.006 1.726 1.726 fft3d_ps 1201 14.6 0.556 0.610 1.599 1.637 fft_wrap_pw1pw2_140 487 13.2 0.089 0.096 1.590 1.634 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.621 1.632 potential_pw2rs 119 12.3 0.008 0.010 1.552 1.556 cp_fm_diag_elpa 50 13.0 0.001 0.002 1.474 1.475 cp_fm_redistribute_end 50 14.0 0.974 1.450 0.976 1.450 cp_fm_diag_elpa_base 50 14.0 0.452 1.384 0.471 1.425 multiply_cannon_metrocomm1 27432 15.5 0.033 0.034 0.257 1.366 grid_collocate_task_list 119 9.7 1.221 1.343 1.221 1.343 wfi_extrapolate 11 7.9 0.001 0.002 1.301 1.301 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.290 1.300 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.114 1.115 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.092 1.110 cp_fm_upper_to_full 72 13.5 0.799 1.106 0.799 1.106 multiply_cannon_sync_h2d 27432 15.5 1.004 1.066 1.004 1.066 dbcsr_complete_redistribute 329 12.2 0.121 0.147 0.754 1.025 make_images_data 4572 15.5 0.045 0.048 0.802 0.937 hybrid_alltoall_any 4725 16.4 0.062 0.153 0.686 0.890 mp_alltoall_d11v 2130 13.8 0.698 0.876 0.698 0.876 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.872 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.833 0.838 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.557 0.821 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.050000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=520.090909, yerr=2.353123 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 596.369408E+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 0.013 0.031 28.362 28.364 qs_mol_dyn_low 1 2.0 0.003 0.003 28.160 28.168 qs_forces 11 3.9 0.002 0.002 28.101 28.102 qs_energies 11 4.9 0.001 0.002 26.386 26.388 scf_env_do_scf 11 5.9 0.000 0.001 21.572 21.572 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.046 19.047 velocity_verlet 10 3.0 0.002 0.002 14.554 14.557 dbcsr_multiply_generic 2286 12.5 0.101 0.105 12.183 12.261 qs_scf_new_mos 108 7.5 0.001 0.001 10.967 10.988 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.967 10.988 ot_scf_mini 108 9.5 0.002 0.002 10.287 10.313 multiply_cannon 2286 13.5 0.231 0.237 9.608 10.058 multiply_cannon_loop 2286 14.5 0.327 0.339 8.654 8.862 multiply_cannon_multrec 9144 15.5 1.585 1.834 5.881 6.118 rebuild_ks_matrix 119 8.3 0.000 0.000 6.028 6.054 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.027 6.053 ot_mini 108 10.5 0.001 0.001 5.648 5.678 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.374 5.397 qs_ot_get_derivative 108 11.5 0.001 0.001 4.343 4.369 dbcsr_mm_accdrv_process 12550 15.8 3.003 3.869 4.196 4.279 sum_up_and_integrate 119 10.3 0.038 0.040 3.695 3.699 integrate_v_rspace 119 11.3 0.003 0.003 3.657 3.661 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.567 3.576 calculate_rho_elec 119 8.7 0.059 0.061 3.567 3.575 init_scf_run 11 5.9 0.000 0.001 3.378 3.378 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.378 3.378 qs_ot_get_p 119 10.4 0.001 0.001 2.867 2.904 init_scf_loop 11 6.9 0.000 0.000 2.504 2.505 calculate_first_density_matrix 1 7.0 0.000 0.000 2.235 2.237 pw_transfer 1439 11.6 0.066 0.069 2.136 2.144 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.042 2.053 density_rs2pw 119 9.7 0.004 0.004 1.896 2.035 make_m2s 4572 13.5 0.034 0.035 1.767 1.967 grid_integrate_task_list 119 12.3 1.841 1.907 1.841 1.907 jit_kernel_multiply 10 15.7 1.155 1.902 1.155 1.902 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.887 1.889 make_images 4572 14.5 0.268 0.301 1.677 1.876 mp_waitall_1 115863 16.7 1.358 1.850 1.358 1.850 rs_pw_transfer 974 11.9 0.008 0.008 1.713 1.846 calculate_dm_sparse 119 9.5 0.000 0.000 1.786 1.806 prepare_preconditioner 11 7.9 0.000 0.000 1.757 1.762 make_preconditioner 11 8.9 0.000 0.000 1.757 1.762 fft3d_ps 1201 14.6 0.561 0.570 1.701 1.709 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.691 1.691 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.673 1.685 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.646 1.673 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.626 1.627 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.554 1.567 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.445 1.455 potential_pw2rs 119 12.3 0.010 0.011 1.450 1.453 grid_collocate_task_list 119 9.7 1.267 1.386 1.267 1.386 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.374 1.375 cp_fm_redistribute_end 50 14.0 0.686 1.349 0.687 1.350 cp_fm_diag_elpa_base 50 14.0 0.619 1.275 0.662 1.331 ot_diis_step 108 11.5 0.013 0.013 1.292 1.292 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.224 1.225 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.202 1.207 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.160 1.179 apply_single 119 13.6 0.000 0.000 1.160 1.179 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.147 1.161 wfi_extrapolate 11 7.9 0.001 0.001 1.094 1.094 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.788 1.066 make_images_data 4572 15.5 0.039 0.043 0.807 1.034 acc_transpose_blocks 9144 15.5 0.038 0.039 0.915 0.921 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.917 cp_fm_cholesky_invert 11 10.9 0.902 0.905 0.902 0.905 mp_alltoall_d11v 2130 13.8 0.780 0.871 0.780 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.776 0.779 multiply_cannon_sync_h2d 9144 15.5 0.707 0.778 0.707 0.778 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.731 0.740 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.672 0.718 mp_allgather_i34 2286 14.5 0.288 0.697 0.288 0.697 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.676 0.678 mp_alltoall_z22v 1201 16.6 0.589 0.640 0.589 0.640 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.300 0.598 yz_to_x 606 15.1 0.265 0.276 0.566 0.583 dbcsr_complete_redistribute 329 12.2 0.176 0.188 0.544 0.572 x_to_yz 595 16.2 0.275 0.288 0.563 0.569 qs_create_task_list 11 7.9 0.000 0.001 0.546 0.569 generate_qs_task_list 11 8.9 0.188 0.210 0.546 0.568 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.364000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=567.090909, yerr=2.810841 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 739.897344E+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 0.028 0.056 41.302 41.310 qs_mol_dyn_low 1 2.0 0.003 0.003 41.025 41.033 qs_forces 11 3.9 0.002 0.002 40.965 40.966 qs_energies 11 4.9 0.002 0.002 38.973 38.977 scf_env_do_scf 11 5.9 0.001 0.001 33.310 33.310 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.499 25.500 velocity_verlet 10 3.0 0.002 0.002 23.287 23.293 dbcsr_multiply_generic 2286 12.5 0.102 0.104 17.372 17.617 qs_scf_new_mos 108 7.5 0.001 0.001 15.676 15.784 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.676 15.783 ot_scf_mini 108 9.5 0.002 0.002 14.596 14.707 multiply_cannon 2286 13.5 0.303 0.308 13.667 14.652 multiply_cannon_loop 2286 14.5 0.344 0.351 12.439 13.460 ot_mini 108 10.5 0.001 0.001 8.812 8.939 multiply_cannon_multrec 9144 15.5 3.488 4.811 8.663 8.842 init_scf_loop 11 6.9 0.000 0.000 7.785 7.788 rebuild_ks_matrix 119 8.3 0.000 0.000 7.342 7.494 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.341 7.493 qs_ot_get_derivative 108 11.5 0.001 0.001 6.813 6.923 prepare_preconditioner 11 7.9 0.000 0.000 6.811 6.825 make_preconditioner 11 8.9 0.000 0.000 6.811 6.825 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.636 6.774 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.376 6.704 dbcsr_mm_accdrv_process 12550 15.8 4.015 5.326 5.053 6.458 cp_fm_upper_to_full 72 14.2 3.182 4.558 3.182 4.558 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.260 4.269 calculate_rho_elec 119 8.7 0.118 0.121 4.260 4.268 sum_up_and_integrate 119 10.3 0.065 0.066 4.043 4.050 integrate_v_rspace 119 11.3 0.003 0.003 3.978 3.985 init_scf_run 11 5.9 0.000 0.001 3.638 3.638 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.638 3.638 mp_waitall_1 94719 16.7 2.232 3.258 2.232 3.258 qs_ot_get_p 119 10.4 0.001 0.001 3.099 3.247 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.487 2.893 pw_transfer 1439 11.6 0.068 0.069 2.829 2.834 dbcsr_complete_redistribute 329 12.2 0.291 0.297 1.952 2.769 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.730 2.736 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.653 2.450 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.146 2.414 apply_single 119 13.6 0.000 0.000 2.146 2.414 fft3d_ps 1201 14.6 0.595 0.603 2.354 2.359 fft_wrap_pw1pw2_140 487 13.2 0.095 0.097 2.313 2.322 make_m2s 4572 13.5 0.038 0.039 2.163 2.315 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.247 2.238 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.430 2.220 mp_alltoall_i22 627 13.8 1.405 2.219 1.405 2.219 calculate_dm_sparse 119 9.5 0.000 0.000 2.196 2.215 density_rs2pw 119 9.7 0.004 0.004 2.195 2.212 calculate_first_density_matrix 1 7.0 0.000 0.000 2.205 2.206 make_images 4572 14.5 0.352 0.384 2.042 2.193 grid_integrate_task_list 119 12.3 2.055 2.067 2.055 2.067 ot_diis_step 108 11.5 0.014 0.015 1.973 1.973 qs_ot_p2m_diag 50 11.0 0.043 0.043 1.878 1.878 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.852 1.853 jit_kernel_multiply 10 15.7 1.011 1.817 1.011 1.817 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.764 1.765 mp_sum_l 7207 12.9 0.996 1.751 0.996 1.751 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.649 1.703 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.593 1.640 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.603 1.604 grid_collocate_task_list 119 9.7 1.488 1.502 1.488 1.502 potential_pw2rs 119 12.3 0.014 0.015 1.447 1.450 rs_pw_transfer 974 11.9 0.009 0.010 1.430 1.448 cp_fm_cholesky_invert 11 10.9 1.433 1.436 1.433 1.436 wfi_extrapolate 11 7.9 0.001 0.001 1.369 1.369 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.326 1.326 cp_fm_diag_elpa_base 50 14.0 1.183 1.234 1.324 1.324 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.262 1.272 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.061 1.236 make_images_data 4572 15.5 0.044 0.046 0.981 1.167 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.117 1.135 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.099 1.110 mp_alltoall_d11v 2130 13.8 1.054 1.078 1.054 1.078 multiply_cannon_sync_h2d 9144 15.5 1.043 1.050 1.043 1.050 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.990 1.037 acc_transpose_blocks 9144 15.5 0.038 0.039 0.952 0.962 yz_to_x 606 15.1 0.459 0.472 0.942 0.954 qs_create_task_list 11 7.9 0.001 0.001 0.937 0.948 generate_qs_task_list 11 8.9 0.370 0.389 0.936 0.948 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.917 0.931 mp_alltoall_z22v 1201 16.6 0.810 0.855 0.810 0.855 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.310000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=696.727273, yerr=12.262959 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.104064E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 82.492 82.494 qs_mol_dyn_low 1 2.0 0.003 0.003 82.229 82.240 qs_forces 11 3.9 0.002 0.003 82.149 82.150 qs_energies 11 4.9 0.001 0.002 79.338 79.347 scf_env_do_scf 11 5.9 0.001 0.002 70.622 70.624 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 65.140 65.140 dbcsr_multiply_generic 2055 12.4 0.108 0.110 51.790 52.096 qs_scf_new_mos 99 7.5 0.000 0.001 47.976 48.119 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.975 48.118 ot_scf_mini 99 9.5 0.002 0.002 45.556 45.652 multiply_cannon 2055 13.4 0.179 0.184 42.476 43.639 multiply_cannon_loop 2055 14.4 1.541 1.597 41.565 42.750 velocity_verlet 10 3.0 0.001 0.002 41.698 41.699 ot_mini 99 10.5 0.001 0.001 27.498 27.615 qs_ot_get_derivative 99 11.5 0.001 0.001 20.656 20.768 multiply_cannon_multrec 49320 15.4 12.221 12.894 17.241 18.010 rebuild_ks_matrix 110 8.3 0.000 0.001 14.408 14.537 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.407 14.537 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.648 12.766 mp_waitall_1 220248 16.4 11.230 12.420 11.230 12.420 multiply_cannon_sync_h2d 49320 15.4 10.022 10.641 10.022 10.641 qs_ot_get_p 110 10.4 0.001 0.001 9.531 9.645 multiply_cannon_metrocomm3 49320 15.4 0.078 0.083 6.879 8.363 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.204 7.701 apply_single 110 13.6 0.000 0.000 7.204 7.701 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.899 7.490 sum_up_and_integrate 110 10.3 0.036 0.042 6.970 6.983 integrate_v_rspace 110 11.3 0.003 0.003 6.934 6.955 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.817 6.863 init_scf_run 11 5.9 0.000 0.001 6.714 6.714 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.714 6.714 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.494 6.661 calculate_rho_elec 110 8.6 0.021 0.026 6.494 6.661 ot_diis_step 99 11.5 0.006 0.006 6.524 6.524 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.311 6.332 mp_sum_l 6514 12.8 5.115 6.079 5.115 6.079 init_scf_loop 11 6.9 0.000 0.000 5.456 5.457 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.363 5.363 dbcsr_mm_accdrv_process 87628 16.1 2.045 2.173 4.898 5.262 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.899 4.901 cp_fm_redistribute_end 48 14.0 4.277 4.876 4.281 4.876 cp_fm_diag_elpa_base 48 14.0 0.589 4.734 0.593 4.757 rs_pw_transfer 902 11.9 0.011 0.013 3.558 4.146 wfi_extrapolate 11 7.9 0.001 0.001 3.981 3.981 calculate_dm_sparse 110 9.5 0.000 0.001 3.809 3.934 density_rs2pw 110 9.6 0.004 0.005 3.316 3.907 make_m2s 4110 13.4 0.061 0.065 3.735 3.830 make_images 4110 14.4 0.177 0.190 3.640 3.738 multiply_cannon_metrocomm1 49320 15.4 0.060 0.064 2.632 3.716 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.515 3.518 grid_integrate_task_list 110 12.3 3.249 3.400 3.249 3.400 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.295 3.357 prepare_preconditioner 11 7.9 0.000 0.000 3.318 3.335 make_preconditioner 11 8.9 0.000 0.000 3.318 3.335 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.196 3.234 pw_transfer 1331 11.6 0.054 0.069 3.135 3.195 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.100 3.150 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.047 3.108 calculate_first_density_matrix 1 7.0 0.000 0.000 2.648 2.653 fft_wrap_pw1pw2_140 451 13.1 0.173 0.194 2.580 2.649 jit_kernel_multiply 13 15.9 2.571 2.642 2.571 2.642 fft3d_ps 1111 14.6 0.778 0.879 2.572 2.628 potential_pw2rs 110 12.3 0.006 0.007 2.576 2.595 mp_alltoall_d11v 2046 13.8 1.941 2.395 1.941 2.395 mp_waitany 14300 13.8 1.746 2.382 1.746 2.382 grid_collocate_task_list 110 9.6 2.083 2.290 2.083 2.290 acc_transpose_blocks 49320 15.4 0.223 0.234 2.172 2.257 mp_sum_d 3881 11.9 1.476 1.960 1.476 1.960 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.900 1.918 make_images_data 4110 15.4 0.042 0.046 1.684 1.825 cp_fm_cholesky_invert 11 10.9 1.811 1.815 1.811 1.815 hybrid_alltoall_any 4261 16.3 0.081 0.475 1.477 1.752 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.656 1.680 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.494000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.628515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 585.351168E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2462973. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.066 68.373 68.374 qs_mol_dyn_low 1 2.0 0.003 0.003 68.091 68.101 qs_forces 11 3.9 0.002 0.002 68.015 68.016 qs_energies 11 4.9 0.003 0.019 64.663 64.667 scf_env_do_scf 11 5.9 0.001 0.001 56.270 56.274 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.684 48.686 dbcsr_multiply_generic 2055 12.4 0.114 0.119 37.424 37.588 velocity_verlet 10 3.0 0.005 0.018 35.904 35.905 qs_scf_new_mos 99 7.5 0.001 0.001 32.508 32.656 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.508 32.655 multiply_cannon 2055 13.4 0.221 0.240 30.978 31.956 ot_scf_mini 99 9.5 0.003 0.004 30.860 31.005 multiply_cannon_loop 2055 14.4 0.929 0.952 29.709 30.625 ot_mini 99 10.5 0.001 0.001 18.106 18.257 multiply_cannon_multrec 24660 15.4 7.687 9.321 13.884 15.476 rebuild_ks_matrix 110 8.3 0.000 0.000 13.743 13.863 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.743 13.862 qs_ot_get_derivative 99 11.5 0.001 0.001 12.303 12.448 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.075 12.183 mp_waitall_1 176588 16.5 7.352 10.031 7.352 10.031 multiply_cannon_sync_h2d 24660 15.4 7.086 8.145 7.086 8.145 multiply_cannon_metrocomm3 24660 15.4 0.070 0.072 5.094 7.793 init_scf_loop 11 6.9 0.000 0.002 7.552 7.557 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.515 7.171 apply_single 110 13.6 0.000 0.001 6.515 7.171 sum_up_and_integrate 110 10.3 0.051 0.057 6.575 6.589 integrate_v_rspace 110 11.3 0.002 0.003 6.523 6.540 qs_ot_get_p 110 10.4 0.001 0.001 6.190 6.365 dbcsr_mm_accdrv_process 52282 16.1 4.646 5.425 6.036 6.313 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.066 6.075 calculate_rho_elec 110 8.6 0.039 0.047 6.066 6.074 init_scf_run 11 5.9 0.000 0.001 6.025 6.026 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.025 6.025 ot_diis_step 99 11.5 0.010 0.010 5.757 5.757 prepare_preconditioner 11 7.9 0.000 0.000 5.501 5.522 make_preconditioner 11 8.9 0.000 0.002 5.501 5.522 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.629 5.364 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.096 5.243 make_m2s 4110 13.4 0.057 0.060 4.008 4.456 make_images 4110 14.4 0.396 0.439 3.899 4.345 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.291 4.311 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.867 3.867 pw_transfer 1331 11.6 0.066 0.073 3.651 3.801 density_rs2pw 110 9.6 0.004 0.004 3.239 3.725 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.544 3.698 wfi_extrapolate 11 7.9 0.001 0.001 3.479 3.479 rs_pw_transfer 902 11.9 0.012 0.013 2.894 3.401 grid_integrate_task_list 110 12.3 3.154 3.330 3.154 3.330 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.327 3.329 cp_fm_redistribute_end 48 14.0 2.488 3.301 2.490 3.302 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.157 3.249 cp_fm_diag_elpa_base 48 14.0 0.777 3.161 0.808 3.247 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.192 3.193 fft_wrap_pw1pw2_140 451 13.1 0.204 0.221 3.030 3.187 fft3d_ps 1111 14.6 1.102 1.318 2.890 3.028 calculate_dm_sparse 110 9.5 0.001 0.001 2.953 2.981 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.859 2.904 make_images_data 4110 15.4 0.046 0.050 2.194 2.658 hybrid_alltoall_any 4261 16.3 0.102 0.444 1.943 2.608 cp_fm_cholesky_invert 11 10.9 2.540 2.547 2.540 2.547 grid_collocate_task_list 110 9.6 2.051 2.483 2.051 2.483 mp_sum_l 6514 12.8 1.839 2.481 1.839 2.481 calculate_first_density_matrix 1 7.0 0.000 0.003 2.460 2.462 potential_pw2rs 110 12.3 0.008 0.009 2.409 2.424 jit_kernel_multiply 11 16.2 1.039 2.142 1.039 2.142 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.931 1.957 mp_alltoall_d11v 2046 13.8 1.650 1.939 1.650 1.939 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.854 1.855 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.832 1.846 mp_waitany 10164 13.8 1.190 1.691 1.190 1.691 multiply_cannon_metrocomm4 22605 15.4 0.075 0.078 0.770 1.662 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.535 1.548 mp_irecv_dv 57340 16.2 0.645 1.547 0.645 1.547 acc_transpose_blocks 24660 15.4 0.112 0.115 1.521 1.541 mp_allgather_i34 2055 14.4 0.601 1.493 0.601 1.493 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.369 1.477 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.217 0.949 1.460 dbcsr_complete_redistribute 325 12.2 0.244 0.297 1.107 1.373 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.374000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=553.454545, yerr=7.088578 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 659.910656E+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 0.077 0.113 61.323 61.324 qs_mol_dyn_low 1 2.0 0.003 0.003 60.634 60.644 qs_forces 11 3.9 0.002 0.003 60.549 60.550 qs_energies 11 4.9 0.001 0.002 57.325 57.329 scf_env_do_scf 11 5.9 0.000 0.001 48.672 48.673 scf_env_do_scf_inner_loop 99 6.5 0.005 0.021 40.051 40.051 velocity_verlet 10 3.0 0.007 0.013 32.709 32.711 dbcsr_multiply_generic 2055 12.4 0.119 0.122 28.504 28.739 qs_scf_new_mos 99 7.5 0.001 0.001 24.989 25.075 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.988 25.074 ot_scf_mini 99 9.5 0.002 0.003 23.763 23.865 multiply_cannon 2055 13.4 0.212 0.224 22.224 23.306 multiply_cannon_loop 2055 14.4 0.615 0.628 21.038 22.077 ot_mini 99 10.5 0.001 0.001 13.615 13.719 rebuild_ks_matrix 110 8.3 0.000 0.000 12.426 12.540 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.426 12.539 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.942 11.049 multiply_cannon_multrec 16440 15.4 3.994 4.988 9.946 10.829 mp_waitall_1 139946 16.5 6.797 9.468 6.797 9.468 qs_ot_get_derivative 99 11.5 0.001 0.001 9.168 9.266 init_scf_loop 11 6.9 0.000 0.000 8.586 8.586 prepare_preconditioner 11 7.9 0.000 0.000 6.799 6.814 make_preconditioner 11 8.9 0.000 0.000 6.798 6.813 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.192 6.785 sum_up_and_integrate 110 10.3 0.059 0.060 6.618 6.636 integrate_v_rspace 110 11.3 0.002 0.003 6.558 6.577 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.138 6.495 init_scf_run 11 5.9 0.000 0.001 6.264 6.264 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.263 6.264 dbcsr_mm_accdrv_process 34862 16.1 4.750 5.510 5.806 6.056 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.951 5.961 calculate_rho_elec 110 8.6 0.058 0.059 5.951 5.960 qs_ot_get_p 110 10.4 0.001 0.001 5.384 5.505 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.977 5.375 apply_single 110 13.6 0.000 0.000 4.977 5.375 make_m2s 4110 13.4 0.050 0.053 4.111 4.491 ot_diis_step 99 11.5 0.011 0.011 4.418 4.418 make_images 4110 14.4 0.390 0.508 3.996 4.375 density_rs2pw 110 9.6 0.004 0.005 3.085 4.297 multiply_cannon_sync_h2d 16440 15.4 3.695 4.199 3.695 4.199 rs_pw_transfer 902 11.9 0.010 0.011 2.746 3.943 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.137 3.800 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.750 3.754 pw_transfer 1331 11.6 0.065 0.073 3.629 3.639 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.523 3.534 grid_integrate_task_list 110 12.3 3.184 3.416 3.184 3.416 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.410 3.410 calculate_first_density_matrix 1 7.0 0.000 0.000 3.195 3.196 fft_wrap_pw1pw2_140 451 13.1 0.213 0.216 3.020 3.032 wfi_extrapolate 11 7.9 0.001 0.001 2.983 2.983 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.979 2.980 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.887 2.889 cp_fm_redistribute_end 48 14.0 1.803 2.862 1.805 2.863 fft3d_ps 1111 14.6 1.087 1.101 2.822 2.833 make_images_data 4110 15.4 0.043 0.047 2.332 2.818 cp_fm_diag_elpa_base 48 14.0 0.995 2.710 1.054 2.815 hybrid_alltoall_any 4261 16.3 0.105 0.373 2.080 2.703 cp_fm_cholesky_invert 11 10.9 2.674 2.680 2.674 2.680 calculate_dm_sparse 110 9.5 0.001 0.001 2.562 2.602 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.556 2.601 grid_collocate_task_list 110 9.6 2.083 2.453 2.083 2.453 mp_waitany 17072 13.8 1.195 2.448 1.195 2.448 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.345 2.400 potential_pw2rs 110 12.3 0.010 0.010 2.378 2.388 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.867 2.243 mp_sum_l 6514 12.8 1.613 2.185 1.613 2.185 mp_irecv_dv 48980 15.7 0.797 2.121 0.797 2.121 rs_pw_transfer_RS2PW_140 121 11.5 0.178 0.182 0.876 2.066 dbcsr_complete_redistribute 325 12.2 0.345 0.460 1.522 1.999 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.946 1.946 mp_alltoall_d11v 2046 13.8 1.659 1.905 1.659 1.905 cp_fm_upper_to_full 70 13.6 1.420 1.885 1.420 1.885 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.683 1.697 cp_fm_cholesky_decompose 22 10.9 1.594 1.613 1.594 1.613 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.518 1.529 mp_allgather_i34 2055 14.4 0.515 1.526 0.515 1.526 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.045 1.507 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.371 1.498 make_basis_sm 11 9.8 0.000 0.000 1.297 1.300 parallel_gemm_fm 81 9.0 0.000 0.000 1.298 1.300 parallel_gemm_fm_cosma 81 10.0 1.298 1.300 1.298 1.300 jit_kernel_multiply 6 16.6 0.666 1.298 0.666 1.298 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.268 1.274 acc_transpose_blocks 16440 15.4 0.072 0.074 1.229 1.255 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.324000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.090909, yerr=7.890783 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 725.897216E+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 0.062 0.134 65.093 65.130 qs_mol_dyn_low 1 2.0 0.003 0.004 64.627 64.637 qs_forces 11 3.9 0.003 0.006 64.536 64.537 qs_energies 11 4.9 0.003 0.008 61.090 61.094 scf_env_do_scf 11 5.9 0.001 0.003 52.792 52.795 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 41.255 41.257 velocity_verlet 10 3.0 0.001 0.002 36.804 36.807 dbcsr_multiply_generic 2055 12.4 0.115 0.119 29.433 29.695 qs_scf_new_mos 99 7.5 0.001 0.001 26.090 26.188 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.089 26.187 ot_scf_mini 99 9.5 0.003 0.004 24.479 24.577 multiply_cannon 2055 13.4 0.243 0.260 22.529 23.800 multiply_cannon_loop 2055 14.4 0.884 0.909 21.204 21.889 ot_mini 99 10.5 0.001 0.001 14.105 14.228 multiply_cannon_multrec 24660 15.4 4.258 6.964 12.786 13.989 rebuild_ks_matrix 110 8.3 0.000 0.000 12.322 12.425 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.322 12.424 init_scf_loop 11 6.9 0.001 0.004 11.495 11.501 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.869 10.957 qs_ot_get_derivative 99 11.5 0.001 0.001 9.986 10.090 prepare_preconditioner 11 7.9 0.000 0.001 9.720 9.738 make_preconditioner 11 8.9 0.000 0.002 9.720 9.738 make_full_inverse_cholesky 11 9.9 0.000 0.001 7.977 9.405 dbcsr_mm_accdrv_process 52304 16.0 7.002 8.772 8.381 9.346 sum_up_and_integrate 110 10.3 0.067 0.070 6.569 6.584 integrate_v_rspace 110 11.3 0.003 0.003 6.502 6.516 mp_waitall_1 121746 16.5 4.300 6.290 4.300 6.290 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.154 6.163 calculate_rho_elec 110 8.6 0.077 0.081 6.154 6.162 make_m2s 4110 13.4 0.060 0.061 5.337 5.600 qs_ot_get_p 110 10.4 0.001 0.002 5.424 5.558 init_scf_run 11 5.9 0.000 0.001 5.543 5.543 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.543 5.543 make_images 4110 14.4 0.573 0.692 5.199 5.458 cp_fm_upper_to_full 70 13.8 3.246 4.602 3.246 4.602 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.996 4.084 ot_diis_step 99 11.5 0.011 0.011 4.084 4.084 apply_single 110 13.6 0.000 0.000 3.996 4.084 pw_transfer 1331 11.6 0.065 0.073 3.902 3.935 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.797 3.833 dbcsr_complete_redistribute 325 12.2 0.422 0.467 2.606 3.741 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.682 3.697 density_rs2pw 110 9.6 0.004 0.004 3.093 3.599 grid_integrate_task_list 110 12.3 3.258 3.472 3.258 3.472 multiply_cannon_sync_h2d 24660 15.4 3.182 3.339 3.182 3.339 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.270 3.322 fft_wrap_pw1pw2_140 451 13.1 0.203 0.213 3.280 3.322 cp_dbcsr_syevd 48 12.0 0.003 0.005 3.212 3.212 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.084 3.207 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.521 3.206 fft3d_ps 1111 14.6 1.092 1.129 3.086 3.110 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.960 3.014 make_images_data 4110 15.4 0.047 0.051 2.698 2.994 calculate_dm_sparse 110 9.5 0.001 0.001 2.946 2.973 wfi_extrapolate 11 7.9 0.001 0.002 2.970 2.970 hybrid_alltoall_any 4261 16.3 0.119 0.454 2.243 2.957 rs_pw_transfer 902 11.9 0.010 0.011 2.378 2.883 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.734 2.841 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.811 2.813 mp_alltoall_i22 605 13.7 1.617 2.757 1.617 2.757 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.688 2.690 cp_fm_redistribute_end 48 14.0 1.346 2.664 1.347 2.665 cp_fm_cholesky_invert 11 10.9 2.653 2.661 2.653 2.661 cp_fm_diag_elpa_base 48 14.0 1.237 2.532 1.315 2.641 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.454 2.498 calculate_first_density_matrix 1 7.0 0.001 0.005 2.478 2.481 grid_collocate_task_list 110 9.6 2.182 2.457 2.182 2.457 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.262 2.263 potential_pw2rs 110 12.3 0.013 0.013 2.217 2.226 mp_alltoall_d11v 2046 13.8 1.696 1.980 1.696 1.980 jit_kernel_multiply 10 15.7 1.049 1.969 1.049 1.969 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.680 1.713 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.697 1.710 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.600 1.703 cp_fm_cholesky_decompose 22 10.9 1.627 1.678 1.627 1.678 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.570 1.588 mp_waitany 13376 13.8 1.051 1.569 1.051 1.569 acc_transpose_blocks 24660 15.4 0.106 0.108 1.534 1.567 mp_sum_l 6514 12.8 0.922 1.561 0.922 1.561 mp_allgather_i34 2055 14.4 0.435 1.535 0.435 1.535 multiply_cannon_metrocomm4 20550 15.4 0.059 0.061 0.845 1.510 mp_irecv_dv 62702 16.1 0.744 1.427 0.744 1.427 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.205 1.310 rs_pw_transfer_RS2PW_140 121 11.5 0.171 0.180 0.804 1.310 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.130000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=684.636364, yerr=6.905501 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 829.616128E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 55.418 55.420 qs_mol_dyn_low 1 2.0 0.003 0.003 55.158 55.167 qs_forces 11 3.9 0.002 0.002 55.089 55.090 qs_energies 11 4.9 0.001 0.001 51.391 51.396 scf_env_do_scf 11 5.9 0.001 0.001 42.809 42.810 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 35.150 35.150 velocity_verlet 10 3.0 0.002 0.002 31.012 31.015 dbcsr_multiply_generic 2055 12.4 0.106 0.108 22.809 22.972 qs_scf_new_mos 99 7.5 0.001 0.001 20.050 20.099 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.050 20.099 ot_scf_mini 99 9.5 0.002 0.002 18.823 18.844 multiply_cannon 2055 13.4 0.247 0.256 17.459 18.626 multiply_cannon_loop 2055 14.4 0.319 0.332 16.162 16.474 rebuild_ks_matrix 110 8.3 0.000 0.000 11.983 12.013 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.983 12.013 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.641 10.667 ot_mini 99 10.5 0.001 0.001 10.170 10.190 multiply_cannon_multrec 8220 15.4 3.204 4.471 7.669 8.689 init_scf_loop 11 6.9 0.000 0.000 7.611 7.613 mp_waitall_1 103326 16.6 5.988 7.553 5.988 7.553 sum_up_and_integrate 110 10.3 0.079 0.081 6.552 6.562 integrate_v_rspace 110 11.3 0.003 0.003 6.472 6.483 qs_ot_get_derivative 99 11.5 0.001 0.001 6.447 6.467 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.281 6.294 calculate_rho_elec 110 8.6 0.115 0.116 6.281 6.293 prepare_preconditioner 11 7.9 0.000 0.000 5.946 5.949 make_preconditioner 11 8.9 0.000 0.000 5.946 5.949 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.555 5.630 init_scf_run 11 5.9 0.000 0.001 5.440 5.440 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.439 5.439 dbcsr_mm_accdrv_process 17442 15.9 2.813 3.607 4.337 5.395 qs_ot_get_p 110 10.4 0.001 0.001 4.769 4.794 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.000 4.402 make_m2s 4110 13.4 0.039 0.040 4.107 4.340 make_images 4110 14.4 0.635 0.688 3.977 4.210 pw_transfer 1331 11.6 0.066 0.072 4.023 4.040 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.915 3.935 ot_diis_step 99 11.5 0.012 0.012 3.700 3.700 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.624 3.648 apply_single 110 13.6 0.000 0.000 3.624 3.648 grid_integrate_task_list 110 12.3 3.356 3.526 3.356 3.526 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.457 3.461 density_rs2pw 110 9.6 0.004 0.004 3.055 3.431 fft_wrap_pw1pw2_140 451 13.1 0.216 0.219 3.387 3.412 fft3d_ps 1111 14.6 1.143 1.174 3.159 3.179 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.158 3.159 multiply_cannon_sync_h2d 8220 15.4 2.920 3.025 2.920 3.025 cp_fm_cholesky_invert 11 10.9 2.872 2.876 2.872 2.876 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.857 2.858 wfi_extrapolate 11 7.9 0.001 0.001 2.729 2.729 make_images_data 4110 15.4 0.038 0.044 2.333 2.703 hybrid_alltoall_any 4261 16.3 0.200 0.866 2.259 2.683 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.677 2.678 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.650 2.651 cp_fm_redistribute_end 48 14.0 0.673 2.623 0.677 2.623 calculate_first_density_matrix 1 7.0 0.000 0.000 2.616 2.616 rs_pw_transfer 902 11.9 0.010 0.010 2.205 2.605 cp_fm_diag_elpa_base 48 14.0 1.765 2.446 1.939 2.595 grid_collocate_task_list 110 9.6 2.278 2.540 2.278 2.540 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.522 2.537 calculate_dm_sparse 110 9.5 0.001 0.001 2.465 2.504 potential_pw2rs 110 12.3 0.015 0.016 2.131 2.134 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.777 1.991 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.875 1.889 mp_alltoall_d11v 2046 13.8 1.517 1.794 1.517 1.794 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.749 1.761 cp_fm_cholesky_decompose 22 10.9 1.683 1.717 1.683 1.717 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.675 1.679 qs_env_update_s_mstruct 11 6.9 0.001 0.005 1.508 1.638 jit_kernel_multiply 7 15.8 1.217 1.599 1.217 1.599 mp_allgather_i34 2055 14.4 0.489 1.532 0.489 1.532 mp_waitany 9240 13.8 1.073 1.490 1.073 1.490 dbcsr_complete_redistribute 325 12.2 0.559 0.579 1.379 1.468 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.437 1.449 qs_create_task_list 11 7.9 0.001 0.001 1.219 1.327 generate_qs_task_list 11 8.9 0.378 0.446 1.218 1.326 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 0.803 1.230 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.165 0.792 1.192 rs_gather_matrices 110 12.3 0.325 0.370 0.901 1.153 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.112 1.133 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.420000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.727273, yerr=12.439606 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 1.357029E+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 0.018 0.038 87.655 87.656 qs_mol_dyn_low 1 2.0 0.003 0.003 87.352 87.361 qs_forces 11 3.9 0.002 0.003 86.920 86.921 qs_energies 11 4.9 0.002 0.002 82.734 82.735 scf_env_do_scf 11 5.9 0.001 0.001 72.596 72.597 velocity_verlet 10 3.0 0.002 0.002 56.272 56.324 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 43.988 43.990 dbcsr_multiply_generic 2055 12.4 0.121 0.123 28.368 28.547 init_scf_loop 11 6.9 0.000 0.000 28.536 28.541 prepare_preconditioner 11 7.9 0.000 0.000 26.508 26.520 make_preconditioner 11 8.9 0.000 0.000 26.508 26.520 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.707 25.968 qs_scf_new_mos 99 7.5 0.001 0.001 25.824 25.921 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.823 25.920 ot_scf_mini 99 9.5 0.002 0.002 24.067 24.143 multiply_cannon 2055 13.4 0.351 0.370 21.395 21.935 multiply_cannon_loop 2055 14.4 0.342 0.348 19.623 20.072 cp_fm_upper_to_full 70 14.2 12.852 18.365 12.852 18.365 rebuild_ks_matrix 110 8.3 0.001 0.001 14.044 14.151 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.043 14.151 ot_mini 99 10.5 0.001 0.001 13.480 13.563 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.724 12.823 dbcsr_complete_redistribute 325 12.2 1.023 1.040 7.386 10.599 multiply_cannon_multrec 8220 15.4 4.370 4.571 9.657 9.831 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.341 9.559 qs_ot_get_derivative 99 11.5 0.001 0.001 8.930 9.007 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.786 8.971 mp_alltoall_i22 605 13.7 5.433 8.680 5.433 8.680 mp_waitall_1 84994 16.7 7.235 8.354 7.235 8.354 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.688 7.723 calculate_rho_elec 110 8.6 0.227 0.227 7.687 7.722 sum_up_and_integrate 110 10.3 0.150 0.152 7.297 7.310 integrate_v_rspace 110 11.3 0.004 0.004 7.147 7.160 init_scf_run 11 5.9 0.000 0.001 5.871 5.871 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.870 5.871 make_m2s 4110 13.4 0.044 0.044 5.106 5.626 qs_ot_get_p 110 10.4 0.001 0.001 5.512 5.608 dbcsr_mm_accdrv_process 11614 15.7 3.297 3.594 5.145 5.498 make_images 4110 14.4 0.881 0.939 4.917 5.436 cp_fm_cholesky_invert 11 10.9 5.310 5.314 5.310 5.314 pw_transfer 1331 11.6 0.075 0.075 5.214 5.219 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.605 5.160 apply_single 110 13.6 0.000 0.000 4.605 5.160 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.098 5.102 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.614 5.076 ot_diis_step 99 11.5 0.016 0.016 4.521 4.521 fft_wrap_pw1pw2_140 451 13.1 0.222 0.227 4.435 4.444 fft3d_ps 1111 14.6 1.299 1.305 4.291 4.299 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.954 3.961 multiply_cannon_sync_h2d 8220 15.4 3.950 3.957 3.950 3.957 density_rs2pw 110 9.6 0.004 0.004 3.751 3.783 grid_integrate_task_list 110 12.3 3.662 3.710 3.662 3.710 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.675 3.676 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.517 3.517 hybrid_alltoall_any 4261 16.3 0.257 0.558 2.841 3.502 make_images_data 4110 15.4 0.042 0.046 2.749 3.374 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.835 3.329 wfi_extrapolate 11 7.9 0.001 0.001 3.287 3.287 calculate_dm_sparse 110 9.5 0.001 0.001 3.113 3.137 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.065 3.067 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.933 2.934 cp_fm_diag_elpa_base 48 14.0 2.396 2.598 2.932 2.932 grid_collocate_task_list 110 9.6 2.634 2.666 2.634 2.666 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.555 2.583 calculate_first_density_matrix 1 7.0 0.000 0.000 2.463 2.463 potential_pw2rs 110 12.3 0.021 0.022 2.456 2.460 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.372 2.415 qs_env_update_s_mstruct 11 6.9 0.002 0.004 2.195 2.263 rs_pw_transfer 902 11.9 0.011 0.011 2.206 2.234 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.113 2.192 jit_kernel_multiply 10 15.3 1.647 1.991 1.647 1.991 cp_fm_cholesky_decompose 22 10.9 1.979 1.989 1.979 1.989 mp_alltoall_d11v 2046 13.8 1.866 1.946 1.866 1.946 qs_create_task_list 11 7.9 0.001 0.001 1.891 1.935 generate_qs_task_list 11 8.9 0.733 0.787 1.890 1.935 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.921 1.930 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.813 1.854 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.656000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1215.272727, yerr=56.215641 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 634.286080E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456716E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459062E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762635464 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4083 56784. MP_Allreduce 11248 786. MP_Sync 168 MP_Alltoall 2210 2522944. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_comm_split 82 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.032 200.968 200.969 qs_mol_dyn_low 1 2.0 0.003 0.003 200.572 200.587 qs_forces 11 3.9 0.003 0.004 200.484 200.485 qs_energies 11 4.9 0.001 0.002 194.922 194.938 scf_env_do_scf 11 5.9 0.001 0.001 178.610 178.614 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 157.985 157.987 dbcsr_multiply_generic 2485 12.5 0.178 0.181 121.830 122.665 velocity_verlet 10 3.0 0.001 0.002 120.785 120.786 qs_scf_new_mos 116 7.6 0.001 0.001 118.451 118.743 qs_scf_loop_do_ot 116 8.6 0.001 0.001 118.450 118.743 ot_scf_mini 116 9.6 0.003 0.003 111.943 112.214 multiply_cannon 2485 13.5 0.234 0.244 99.717 101.495 multiply_cannon_loop 2485 14.5 2.074 2.153 97.593 99.488 ot_mini 116 10.6 0.001 0.001 64.062 64.334 multiply_cannon_multrec 59640 15.5 33.093 35.348 41.292 43.086 qs_ot_get_derivative 116 11.6 0.001 0.001 39.351 39.641 rebuild_ks_matrix 127 8.3 0.001 0.001 33.465 33.739 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 33.464 33.738 mp_waitall_1 264810 16.5 27.328 31.060 27.328 31.060 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.056 30.306 multiply_cannon_sync_h2d 59640 15.5 27.327 29.006 27.327 29.006 qs_ot_get_p 127 10.4 0.001 0.001 26.273 26.570 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.186 25.026 apply_single 127 13.6 0.001 0.001 24.185 25.026 ot_diis_step 116 11.6 0.007 0.008 24.395 24.397 init_scf_loop 11 6.9 0.000 0.001 20.550 20.551 qs_ot_p2m_diag 82 11.4 0.076 0.090 19.794 19.839 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 18.047 18.247 multiply_cannon_metrocomm3 59640 15.5 0.114 0.120 15.176 17.689 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.402 17.403 prepare_preconditioner 11 7.9 0.000 0.000 15.935 15.995 make_preconditioner 11 8.9 0.000 0.000 15.935 15.995 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.202 15.349 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.596 14.601 cp_fm_redistribute_end 82 14.4 11.542 14.529 11.554 14.533 cp_fm_diag_elpa_base 82 14.4 2.935 14.168 2.968 14.292 sum_up_and_integrate 127 10.3 0.089 0.107 14.071 14.084 integrate_v_rspace 127 11.3 0.003 0.004 13.981 13.998 make_m2s 4970 13.5 0.105 0.116 13.400 13.856 make_images 4970 14.5 0.397 0.416 13.218 13.683 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.410 13.488 calculate_rho_elec 127 8.7 0.045 0.064 13.410 13.487 init_scf_run 11 5.9 0.000 0.001 12.202 12.202 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.202 12.202 density_rs2pw 127 9.7 0.006 0.007 6.927 10.124 cp_fm_cholesky_invert 11 10.9 9.177 9.185 9.177 9.185 wfi_extrapolate 11 7.9 0.001 0.001 9.032 9.032 rs_pw_transfer 1038 11.9 0.016 0.018 5.597 8.807 mp_sum_l 7804 13.0 7.454 8.461 7.454 8.461 calculate_dm_sparse 127 9.5 0.001 0.001 8.314 8.418 dbcsr_mm_accdrv_process 123452 16.2 3.196 3.403 7.765 8.270 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.825 7.966 pw_transfer 1535 11.6 0.075 0.091 7.693 7.943 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 7.488 7.743 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.609 7.715 grid_integrate_task_list 127 12.3 7.012 7.455 7.012 7.455 make_images_data 4970 15.5 0.065 0.073 6.546 7.332 multiply_cannon_metrocomm1 59640 15.5 0.088 0.093 5.904 7.291 fft_wrap_pw1pw2_140 519 13.2 0.444 0.513 6.503 6.829 hybrid_alltoall_any 5155 16.4 0.288 2.239 5.738 6.816 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.592 6.603 fft3d_ps 1281 14.7 2.087 2.876 6.279 6.454 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.773 5.945 mp_waitany 15900 13.9 2.644 5.824 2.644 5.824 grid_collocate_task_list 127 9.7 4.517 5.751 4.517 5.751 mp_alltoall_d11v 2401 14.1 3.927 5.344 3.927 5.344 rs_pw_transfer_RS2PW_140 138 11.5 0.276 0.288 2.093 5.326 cp_fm_cholesky_decompose 22 10.9 4.642 4.654 4.642 4.654 potential_pw2rs 127 12.3 0.009 0.011 4.579 4.599 mp_sum_d 4443 12.1 3.559 4.481 3.559 4.481 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=200.969000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.000000, yerr=8.581163 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 827.965440E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57341. MP_Allreduce 11227 947. MP_Sync 170 MP_Alltoall 1969 5222471. 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 0.043 0.079 189.621 189.624 qs_mol_dyn_low 1 2.0 0.005 0.019 189.121 189.135 qs_forces 11 3.9 0.004 0.012 189.005 189.006 qs_energies 11 4.9 0.006 0.025 182.201 182.216 scf_env_do_scf 11 5.9 0.001 0.001 165.780 165.790 scf_env_do_scf_inner_loop 117 6.6 0.018 0.066 133.082 133.084 velocity_verlet 10 3.0 0.003 0.005 119.162 119.163 dbcsr_multiply_generic 2507 12.6 0.188 0.194 97.018 98.121 qs_scf_new_mos 117 7.6 0.001 0.001 92.956 93.354 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.955 93.354 ot_scf_mini 117 9.6 0.004 0.005 88.174 88.634 multiply_cannon 2507 13.6 0.477 0.532 77.516 81.518 multiply_cannon_loop 2507 14.6 1.253 1.293 74.280 76.476 ot_mini 117 10.6 0.002 0.009 49.331 49.724 mp_waitall_1 214728 16.6 23.795 37.279 23.795 37.279 multiply_cannon_multrec 30084 15.6 22.345 26.587 31.962 36.644 rebuild_ks_matrix 128 8.3 0.001 0.001 33.410 33.900 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.022 33.410 33.900 init_scf_loop 11 6.9 0.001 0.002 32.611 32.612 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.065 30.512 multiply_cannon_metrocomm3 30084 15.6 0.095 0.099 15.271 28.377 prepare_preconditioner 11 7.9 0.000 0.001 28.211 28.295 make_preconditioner 11 8.9 0.000 0.002 28.211 28.295 qs_ot_get_derivative 117 11.6 0.001 0.002 27.403 27.870 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.913 27.439 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 21.963 23.087 apply_single 128 13.6 0.001 0.001 21.963 23.086 multiply_cannon_sync_h2d 30084 15.6 19.668 21.810 19.668 21.810 ot_diis_step 117 11.6 0.019 0.056 21.758 21.761 qs_ot_get_p 128 10.4 0.001 0.001 20.530 21.156 cp_fm_cholesky_invert 11 10.9 16.466 16.479 16.466 16.479 qs_ot_p2m_diag 83 11.4 0.187 0.215 15.895 15.929 make_m2s 5014 13.6 0.091 0.101 14.030 15.596 make_images 5014 14.6 1.148 1.330 13.817 15.378 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.762 14.764 sum_up_and_integrate 128 10.3 0.115 0.132 14.689 14.718 integrate_v_rspace 128 11.3 0.003 0.004 14.574 14.608 qs_rho_update_rho_low 128 7.7 0.001 0.002 14.016 14.067 calculate_rho_elec 128 8.7 0.088 0.106 14.015 14.066 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.793 11.802 cp_fm_redistribute_end 83 14.4 6.889 11.735 6.898 11.736 cp_fm_diag_elpa_base 83 14.4 4.604 11.233 4.820 11.598 init_scf_run 11 5.9 0.000 0.001 11.577 11.579 scf_env_initial_rho_setup 11 6.9 0.000 0.002 11.577 11.579 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.740 11.048 make_images_data 5014 15.6 0.064 0.072 8.480 10.319 multiply_cannon_metrocomm4 27577 15.6 0.097 0.112 3.658 10.267 density_rs2pw 128 9.7 0.006 0.007 7.429 9.899 mp_irecv_dv 69486 16.3 3.463 9.870 3.463 9.870 dbcsr_mm_accdrv_process 62242 16.2 4.450 5.201 9.069 9.653 hybrid_alltoall_any 5200 16.5 0.343 1.527 7.218 9.434 pw_transfer 1547 11.6 0.086 0.103 8.789 8.875 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.563 8.643 wfi_extrapolate 11 7.9 0.001 0.001 8.367 8.367 rs_pw_transfer 1046 11.9 0.014 0.016 5.694 8.198 fft_wrap_pw1pw2_140 523 13.2 0.473 0.526 7.575 7.674 grid_integrate_task_list 128 12.3 7.194 7.586 7.194 7.586 fft3d_ps 1291 14.7 2.750 2.918 6.928 6.982 cp_fm_cholesky_decompose 22 10.9 6.894 6.960 6.894 6.960 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.112 6.922 calculate_dm_sparse 128 9.5 0.001 0.001 6.478 6.612 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.090 6.099 grid_collocate_task_list 128 9.7 4.699 5.868 4.699 5.868 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.297 5.417 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.288 5.351 mp_sum_l 7870 13.0 3.699 5.109 3.699 5.109 potential_pw2rs 128 12.3 0.014 0.016 4.990 5.012 mp_waitany 11748 13.9 2.477 4.987 2.477 4.987 mp_allgather_i34 2507 14.6 1.816 4.721 1.816 4.721 rs_pw_transfer_RS2PW_140 139 11.5 0.354 0.381 2.077 4.563 mp_alltoall_d11v 2415 14.1 3.776 4.490 3.776 4.490 mp_sum_d 4457 12.1 2.690 4.104 2.690 4.104 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.754 3.794 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.624000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.636364, yerr=0.771389 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/17/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 2.928533E+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 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 973.766656E+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 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. 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 0.267 178.093 178.113 qs_mol_dyn_low 1 2.0 0.006 0.029 177.414 177.427 qs_forces 11 3.9 0.004 0.018 177.263 177.270 qs_energies 11 4.9 0.006 0.019 170.602 170.617 scf_env_do_scf 11 5.9 0.001 0.004 154.708 154.708 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 119.597 119.597 velocity_verlet 10 3.0 0.003 0.008 113.989 113.994 dbcsr_multiply_generic 2507 12.6 0.183 0.188 82.107 83.671 qs_scf_new_mos 117 7.6 0.001 0.001 81.096 81.484 qs_scf_loop_do_ot 117 8.6 0.001 0.002 81.095 81.483 ot_scf_mini 117 9.6 0.004 0.005 76.994 77.453 multiply_cannon 2507 13.6 0.500 0.519 62.088 66.501 multiply_cannon_loop 2507 14.6 0.853 0.888 58.904 62.524 ot_mini 117 10.6 0.001 0.002 42.782 43.227 init_scf_loop 11 6.9 0.001 0.005 35.013 35.015 mp_waitall_1 170520 16.6 24.713 34.981 24.713 34.981 rebuild_ks_matrix 128 8.3 0.001 0.001 30.987 31.577 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 30.987 31.577 prepare_preconditioner 11 7.9 0.000 0.001 30.958 31.012 make_preconditioner 11 8.9 0.000 0.002 30.958 31.012 make_full_inverse_cholesky 11 9.9 0.000 0.001 28.514 29.991 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.917 28.451 multiply_cannon_multrec 20056 15.6 13.516 17.667 22.426 26.491 multiply_cannon_metrocomm3 20056 15.6 0.059 0.062 14.965 25.320 qs_ot_get_derivative 117 11.6 0.002 0.003 23.104 23.540 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.809 20.753 apply_single 128 13.6 0.001 0.001 19.808 20.752 qs_ot_get_p 128 10.4 0.001 0.001 19.538 20.071 ot_diis_step 117 11.6 0.026 0.088 19.582 19.582 multiply_cannon_sync_h2d 20056 15.6 14.570 16.147 14.570 16.147 make_m2s 5014 13.6 0.082 0.085 14.681 15.779 make_images 5014 14.6 1.173 1.260 14.446 15.538 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.215 15.222 sum_up_and_integrate 128 10.3 0.132 0.143 14.722 14.748 integrate_v_rspace 128 11.3 0.004 0.004 14.590 14.618 qs_rho_update_rho_low 128 7.7 0.001 0.003 14.425 14.473 calculate_rho_elec 128 8.7 0.132 0.147 14.424 14.472 cp_fm_cholesky_invert 11 10.9 14.353 14.362 14.353 14.362 cp_dbcsr_syevd 83 12.4 0.006 0.008 14.220 14.220 cp_fm_diag_elpa 83 13.4 0.001 0.002 11.099 11.100 cp_fm_redistribute_end 83 14.4 4.195 11.038 4.208 11.041 cp_fm_diag_elpa_base 83 14.4 6.410 10.459 6.815 10.925 init_scf_run 11 5.9 0.000 0.001 10.754 10.754 scf_env_initial_rho_setup 11 6.9 0.000 0.002 10.753 10.754 make_images_data 5014 15.6 0.060 0.068 9.100 10.608 hybrid_alltoall_any 5200 16.5 0.432 1.986 7.966 9.891 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.063 9.417 multiply_cannon_metrocomm4 17549 15.6 0.062 0.074 3.380 9.315 pw_transfer 1547 11.6 0.086 0.107 9.177 9.292 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.953 9.073 mp_irecv_dv 50230 16.2 3.258 9.060 3.258 9.060 density_rs2pw 128 9.7 0.006 0.006 7.296 8.985 dbcsr_mm_accdrv_process 41502 16.2 4.526 5.412 8.357 8.516 fft_wrap_pw1pw2_140 523 13.2 0.478 0.523 7.924 8.047 grid_integrate_task_list 128 12.3 7.330 7.904 7.330 7.904 cp_fm_upper_to_full 105 14.5 5.814 7.508 5.814 7.508 wfi_extrapolate 11 7.9 0.001 0.002 7.484 7.484 cp_fm_cholesky_decompose 22 10.9 7.311 7.368 7.311 7.368 fft3d_ps 1291 14.7 2.666 2.906 7.217 7.304 rs_pw_transfer 1046 11.9 0.014 0.014 5.119 6.790 dbcsr_complete_redistribute 395 12.7 1.182 1.215 4.654 6.493 calculate_dm_sparse 128 9.5 0.001 0.001 5.868 6.042 grid_collocate_task_list 128 9.7 4.889 5.830 4.889 5.830 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.572 5.579 mp_alltoall_d11v 2415 14.1 4.276 5.359 4.276 5.359 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.490 5.328 mp_sum_l 7870 13.0 3.615 5.296 3.615 5.296 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.636 5.292 mp_allgather_i34 2507 14.6 1.720 5.046 1.720 5.046 potential_pw2rs 128 12.3 0.020 0.023 4.827 4.842 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.664 4.788 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.424 4.176 mp_waitany 11748 13.9 2.334 4.077 2.334 4.077 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.009 4.043 mp_alltoall_i22 716 14.1 2.069 3.968 2.069 3.968 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.811 3.812 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.582 3.637 rs_pw_transfer_RS2PW_140 139 11.5 0.337 0.354 1.940 3.605 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.113000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=912.363636, yerr=26.735311 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.141248E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669921808880 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4127 56626. MP_Allreduce 11356 1063. MP_Sync 172 MP_Alltoall 1724 12509633. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_comm_split 84 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.190 187.466 187.467 qs_mol_dyn_low 1 2.0 0.003 0.004 186.925 186.939 qs_forces 11 3.9 0.003 0.003 186.808 186.812 qs_energies 11 4.9 0.003 0.011 179.573 179.581 scf_env_do_scf 11 5.9 0.004 0.017 162.931 162.940 velocity_verlet 10 3.0 0.002 0.003 124.699 124.702 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 116.731 116.733 dbcsr_multiply_generic 2529 12.6 0.193 0.200 79.081 79.825 qs_scf_new_mos 118 7.6 0.001 0.001 79.116 79.388 qs_scf_loop_do_ot 118 8.6 0.001 0.001 79.115 79.387 ot_scf_mini 118 9.6 0.004 0.005 74.611 74.892 multiply_cannon 2529 13.6 0.556 0.603 54.769 57.596 multiply_cannon_loop 2529 14.6 1.189 1.219 51.119 53.055 init_scf_loop 11 6.9 0.001 0.006 46.069 46.072 ot_mini 118 10.6 0.001 0.001 42.153 42.427 prepare_preconditioner 11 7.9 0.000 0.001 41.928 41.964 make_preconditioner 11 8.9 0.000 0.003 41.928 41.964 make_full_inverse_cholesky 11 9.9 0.000 0.001 35.560 40.490 multiply_cannon_multrec 30348 15.6 14.371 19.527 26.304 30.903 rebuild_ks_matrix 129 8.3 0.001 0.001 30.055 30.337 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 30.055 30.337 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.054 27.302 mp_waitall_1 149172 16.7 16.788 26.723 16.788 26.723 qs_ot_get_derivative 118 11.6 0.001 0.002 22.434 22.715 make_m2s 5058 13.6 0.098 0.103 20.025 21.145 make_images 5058 14.6 1.963 2.267 19.724 20.845 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.150 19.694 apply_single 129 13.6 0.001 0.001 19.150 19.694 ot_diis_step 118 11.6 0.018 0.021 19.591 19.594 qs_ot_get_p 129 10.4 0.001 0.002 18.716 19.011 cp_fm_upper_to_full 106 14.7 11.029 16.269 11.029 16.269 cp_fm_cholesky_invert 11 10.9 15.952 15.961 15.952 15.961 multiply_cannon_metrocomm3 30348 15.6 0.046 0.049 6.327 15.357 sum_up_and_integrate 129 10.3 0.142 0.154 14.840 14.870 integrate_v_rspace 129 11.3 0.004 0.004 14.698 14.733 qs_ot_p2m_diag 84 11.4 0.346 0.394 14.676 14.729 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.573 14.604 calculate_rho_elec 129 8.7 0.176 0.192 14.573 14.604 cp_dbcsr_syevd 84 12.4 0.006 0.008 13.397 13.398 multiply_cannon_sync_h2d 30348 15.6 11.810 12.742 11.810 12.742 dbcsr_complete_redistribute 397 12.7 1.521 1.630 8.868 12.659 make_images_data 5058 15.6 0.065 0.071 10.624 12.183 dbcsr_mm_accdrv_process 62780 16.2 7.347 8.181 11.505 12.005 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.547 11.302 hybrid_alltoall_any 5245 16.5 0.531 2.235 9.564 11.191 init_scf_run 11 5.9 0.000 0.001 10.713 10.714 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.713 10.714 cp_fm_diag_elpa 84 13.4 0.001 0.002 10.293 10.295 cp_fm_redistribute_end 84 14.4 1.777 10.219 1.790 10.224 cp_fm_diag_elpa_base 84 14.4 7.814 9.597 8.399 10.099 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.345 10.036 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.328 9.531 pw_transfer 1559 11.6 0.088 0.108 9.341 9.409 mp_alltoall_i22 720 14.1 5.443 9.233 5.443 9.233 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.111 9.188 density_rs2pw 129 9.7 0.006 0.006 7.057 8.645 fft_wrap_pw1pw2_140 527 13.2 0.488 0.499 8.094 8.192 grid_integrate_task_list 129 12.3 7.561 7.903 7.561 7.903 cp_fm_cholesky_decompose 22 10.9 7.519 7.619 7.519 7.619 wfi_extrapolate 11 7.9 0.001 0.002 7.565 7.565 fft3d_ps 1301 14.7 2.796 2.895 7.320 7.383 multiply_cannon_metrocomm4 25290 15.6 0.078 0.087 2.756 7.197 mp_irecv_dv 76751 16.2 2.609 6.936 2.609 6.936 rs_pw_transfer 1054 12.0 0.013 0.015 4.676 6.324 calculate_dm_sparse 129 9.5 0.001 0.001 6.157 6.242 grid_collocate_task_list 129 9.7 5.101 5.883 5.101 5.883 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.439 5.470 mp_alltoall_d11v 2429 14.1 4.727 5.285 4.727 5.285 potential_pw2rs 129 12.3 0.023 0.023 4.636 4.656 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.478 4.479 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.401 4.476 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.269 4.355 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.176 4.235 mp_waitany 15064 13.9 2.243 3.822 2.243 3.822 dbcsr_special_finalize 12645 15.6 0.067 0.070 3.548 3.756 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.467000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1076.909091, yerr=18.656973 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796578E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500608 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.467650E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108623056 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58193. MP_Allreduce 11005 1175. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.041 172.007 172.012 qs_mol_dyn_low 1 2.0 0.003 0.003 171.590 171.602 qs_forces 11 3.9 0.003 0.003 171.258 171.264 qs_energies 11 4.9 0.002 0.002 163.730 163.738 scf_env_do_scf 11 5.9 0.001 0.001 146.466 146.469 velocity_verlet 10 3.0 0.002 0.002 112.534 112.552 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 110.874 110.876 dbcsr_multiply_generic 2485 12.5 0.183 0.188 72.816 73.336 qs_scf_new_mos 116 7.6 0.001 0.001 72.761 72.879 qs_scf_loop_do_ot 116 8.6 0.001 0.001 72.760 72.878 ot_scf_mini 116 9.6 0.003 0.004 68.422 68.548 multiply_cannon 2485 13.5 0.578 0.624 53.578 57.477 multiply_cannon_loop 2485 14.5 0.438 0.448 48.993 49.975 ot_mini 116 10.6 0.001 0.001 38.788 38.909 init_scf_loop 11 6.9 0.000 0.000 35.448 35.450 mp_waitall_1 124680 16.7 25.023 32.271 25.023 32.271 prepare_preconditioner 11 7.9 0.000 0.000 31.521 31.550 make_preconditioner 11 8.9 0.000 0.000 31.521 31.550 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.428 29.675 rebuild_ks_matrix 127 8.3 0.001 0.001 29.554 29.658 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.553 29.657 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.855 26.949 multiply_cannon_multrec 9940 15.5 10.334 14.179 17.675 20.846 ot_diis_step 116 11.6 0.019 0.021 19.507 19.507 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.135 19.449 apply_single 127 13.6 0.001 0.001 19.134 19.448 qs_ot_get_derivative 116 11.6 0.001 0.002 19.213 19.347 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 11.943 18.910 cp_fm_cholesky_invert 11 10.9 18.013 18.019 18.013 18.019 make_m2s 4970 13.5 0.066 0.069 15.683 17.988 make_images 4970 14.5 2.259 2.774 15.378 17.682 qs_ot_get_p 127 10.4 0.001 0.001 16.959 17.097 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.159 15.210 calculate_rho_elec 127 8.7 0.256 0.266 15.158 15.209 sum_up_and_integrate 127 10.3 0.180 0.189 14.870 14.918 integrate_v_rspace 127 11.3 0.004 0.004 14.690 14.741 qs_ot_p2m_diag 82 11.4 0.489 0.495 13.362 13.380 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.261 12.261 multiply_cannon_sync_h2d 9940 15.5 11.511 11.902 11.511 11.902 make_images_data 4970 15.5 0.051 0.060 9.590 11.886 hybrid_alltoall_any 5155 16.4 0.804 3.540 9.404 11.782 init_scf_run 11 5.9 0.000 0.001 10.473 10.473 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.472 10.473 pw_transfer 1535 11.6 0.084 0.092 9.560 9.598 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 9.340 9.384 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.304 9.315 cp_fm_diag_elpa_base 82 14.4 9.064 9.139 9.295 9.305 fft_wrap_pw1pw2_140 519 13.2 0.493 0.511 8.247 8.289 grid_integrate_task_list 127 12.3 7.651 8.252 7.651 8.252 cp_fm_cholesky_decompose 22 10.9 7.924 8.034 7.924 8.034 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.668 7.757 density_rs2pw 127 9.7 0.005 0.005 6.849 7.726 dbcsr_mm_accdrv_process 20590 16.1 2.754 3.462 6.976 7.587 fft3d_ps 1281 14.7 2.689 2.765 7.511 7.532 wfi_extrapolate 11 7.9 0.001 0.001 7.367 7.367 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.238 7.218 mp_allgather_i34 2485 14.5 2.820 7.096 2.820 7.096 calculate_dm_sparse 127 9.5 0.001 0.001 6.081 6.179 grid_collocate_task_list 127 9.7 5.349 6.041 5.349 6.041 mp_alltoall_d11v 2401 14.1 4.804 5.818 4.804 5.818 dbcsr_complete_redistribute 393 12.7 2.140 2.217 5.072 5.439 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.314 5.315 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.127 5.133 rs_pw_transfer 1038 11.9 0.012 0.013 4.055 4.966 potential_pw2rs 127 12.3 0.026 0.027 4.460 4.472 multiply_cannon_metrocomm4 7455 15.5 0.024 0.027 1.849 4.335 mp_irecv_dv 28618 15.9 1.811 4.260 1.811 4.260 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.048 4.076 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.574 3.889 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.648 3.682 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.345 3.658 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.598 3.609 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.445 3.549 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.420 3.456 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.012000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1378.454545, yerr=34.399692 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 11.606412E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 2.976780E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3991 59299. MP_Allreduce 10975 1515. MP_Sync 86 MP_Alltoall 1700 36954339. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.064 294.753 294.761 qs_mol_dyn_low 1 2.0 0.003 0.003 294.152 294.166 qs_forces 11 3.9 0.003 0.003 294.060 294.063 qs_energies 11 4.9 0.002 0.002 284.665 284.681 scf_env_do_scf 11 5.9 0.001 0.001 262.310 262.321 velocity_verlet 10 3.0 0.002 0.002 212.688 212.696 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 136.971 136.974 init_scf_loop 11 6.9 0.000 0.000 125.079 125.083 prepare_preconditioner 11 7.9 0.000 0.000 120.010 120.046 make_preconditioner 11 8.9 0.000 0.000 120.010 120.046 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.138 117.263 qs_scf_new_mos 116 7.6 0.001 0.001 87.373 87.489 qs_scf_loop_do_ot 116 8.6 0.001 0.001 87.372 87.488 ot_scf_mini 116 9.6 0.004 0.004 82.783 82.811 dbcsr_multiply_generic 2485 12.5 0.214 0.220 79.960 80.552 cp_fm_upper_to_full 104 14.8 53.238 76.195 53.238 76.195 multiply_cannon 2485 13.5 0.703 0.758 56.277 56.784 multiply_cannon_loop 2485 14.5 0.471 0.477 52.826 54.098 ot_mini 116 10.6 0.001 0.001 42.831 42.856 dbcsr_complete_redistribute 393 12.7 3.993 4.031 29.568 42.524 copy_fm_to_dbcsr 208 11.6 0.002 0.002 26.144 39.042 rebuild_ks_matrix 127 8.3 0.001 0.001 37.334 37.369 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 37.333 37.368 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.827 36.581 mp_alltoall_i22 712 14.1 21.637 34.663 21.637 34.663 qs_ks_update_qs_env 127 7.6 0.001 0.001 34.332 34.366 cp_fm_cholesky_invert 11 10.9 33.707 33.714 33.707 33.714 mp_waitall_1 102768 16.8 25.479 29.034 25.479 29.034 qs_ot_get_p 127 10.4 0.001 0.001 25.196 25.223 qs_ot_get_derivative 116 11.6 0.002 0.002 23.454 23.488 qs_ot_p2m_diag 82 11.4 0.868 0.873 21.381 21.410 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.409 20.431 calculate_rho_elec 127 8.7 0.479 0.480 20.409 20.430 make_m2s 4970 13.5 0.077 0.079 19.059 19.773 cp_dbcsr_syevd 82 12.4 0.005 0.006 19.673 19.676 ot_diis_step 116 11.6 0.022 0.022 19.344 19.345 sum_up_and_integrate 127 10.3 0.318 0.320 19.255 19.332 make_images 4970 14.5 3.721 3.878 18.582 19.301 integrate_v_rspace 127 11.3 0.004 0.004 18.936 19.012 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.604 18.843 apply_single 127 13.6 0.001 0.001 18.603 18.843 multiply_cannon_multrec 9940 15.5 10.360 12.171 17.971 18.058 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 16.765 17.854 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.494 16.494 cp_fm_diag_elpa_base 82 14.4 12.114 13.714 16.488 16.489 multiply_cannon_sync_h2d 9940 15.5 15.535 15.560 15.535 15.560 init_scf_run 11 5.9 0.000 0.001 12.363 12.363 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.362 12.363 pw_transfer 1535 11.6 0.092 0.092 11.948 11.952 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.715 11.719 hybrid_alltoall_any 5155 16.4 1.288 2.999 10.117 11.672 make_images_data 4970 15.5 0.060 0.065 9.947 11.461 fft_wrap_pw1pw2_140 519 13.2 0.538 0.541 10.394 10.404 fft3d_ps 1281 14.7 2.718 2.724 9.763 9.772 dbcsr_mm_accdrv_process 20590 16.0 3.712 5.384 7.376 9.157 cp_fm_cholesky_decompose 22 10.9 9.009 9.074 9.009 9.074 wfi_extrapolate 11 7.9 0.001 0.001 9.046 9.046 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.952 8.985 mp_alltoall_d11v 2401 14.1 7.859 8.891 7.859 8.891 grid_integrate_task_list 127 12.3 8.507 8.682 8.507 8.682 density_rs2pw 127 9.7 0.005 0.005 8.133 8.275 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.022 8.023 calculate_dm_sparse 127 9.5 0.001 0.001 6.533 6.639 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.366 6.401 grid_collocate_task_list 127 9.7 6.311 6.346 6.311 6.346 rs_scatter_matrices 138 9.7 3.576 4.606 5.937 6.175 copy_dbcsr_to_fm 185 11.7 0.004 0.005 6.056 6.113 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.761000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2632.454545, yerr=173.318605 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 1.261580E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 84.671 84.672 qs_energies 1 2.0 0.000 0.000 84.224 84.237 ls_scf 1 3.0 0.000 0.000 83.316 83.329 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.428 72.573 multiply_cannon 111 7.7 0.017 0.020 55.921 57.091 multiply_cannon_loop 111 8.7 0.207 0.225 52.496 53.869 ls_scf_main 1 4.0 0.000 0.000 52.075 52.080 density_matrix_trs4 2 5.0 0.002 0.003 46.624 46.714 ls_scf_init_scf 1 4.0 0.000 0.000 28.242 28.243 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.141 27.196 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.029 25.045 mp_waitall_1 11031 10.9 22.222 24.934 22.222 24.934 multiply_cannon_multrec 2664 9.7 8.168 8.892 15.489 17.181 multiply_cannon_sync_h2d 2664 9.7 13.629 15.186 13.629 15.186 make_m2s 222 7.7 0.008 0.011 12.848 13.404 make_images 222 8.7 0.099 0.109 12.826 13.384 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.603 13.199 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.496 8.198 make_images_data 222 9.7 0.004 0.005 7.452 7.981 dbcsr_mm_accdrv_process 4760 10.4 0.507 0.637 6.938 7.895 hybrid_alltoall_any 227 10.6 0.215 1.839 6.407 7.604 dbcsr_mm_accdrv_process_sort 4760 11.4 6.232 7.123 6.232 7.123 calculate_norms 4752 9.8 5.519 6.172 5.519 6.172 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.974 5.080 mp_sum_l 807 5.4 3.134 4.949 3.134 4.949 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.096 3.828 mp_irecv_dv 6231 10.9 2.077 3.797 2.077 3.797 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.334 3.671 make_images_sizes 222 9.7 0.000 0.000 0.623 3.346 mp_alltoall_i44 222 10.7 0.622 3.345 0.622 3.345 arnoldi_extremal 4 6.8 0.000 0.000 3.233 3.251 arnoldi_normal_ev 4 7.8 0.001 0.002 3.233 3.251 build_subspace 16 8.4 0.009 0.012 3.142 3.144 ls_scf_post 1 4.0 0.000 0.000 2.999 3.013 ls_scf_store_result 1 5.0 0.000 0.000 2.813 2.860 dbcsr_special_finalize 555 9.7 0.005 0.006 2.419 2.790 dbcsr_merge_single_wm 555 10.7 0.465 0.610 2.411 2.782 make_images_pack 222 9.7 2.208 2.636 2.210 2.637 dbcsr_matrix_vector_mult 304 9.0 0.005 0.013 2.328 2.556 dbcsr_sort_data 658 11.4 2.205 2.511 2.205 2.511 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.460 2.071 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.254 2.323 buffer_matrices_ensure_size 222 8.7 1.782 2.204 1.782 2.204 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.774 1.779 rebuild_ks_matrix 3 7.3 0.000 0.000 1.764 1.770 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.764 1.770 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.672000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1133.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 2.107445E+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 0.044 0.082 91.239 91.239 qs_energies 1 2.0 0.000 0.000 90.769 90.773 ls_scf 1 3.0 0.000 0.000 89.457 89.461 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.527 75.894 multiply_cannon 111 7.7 0.029 0.042 53.469 57.582 ls_scf_main 1 4.0 0.000 0.000 55.134 55.140 multiply_cannon_loop 111 8.7 0.116 0.122 50.185 53.552 density_matrix_trs4 2 5.0 0.002 0.003 49.386 49.637 ls_scf_init_scf 1 4.0 0.000 0.000 30.758 30.759 mp_waitall_1 9105 10.9 21.253 30.410 21.253 30.410 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.573 29.653 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.165 27.182 multiply_cannon_multrec 1332 9.7 13.082 16.523 22.309 26.848 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 12.076 21.121 make_m2s 222 7.7 0.006 0.007 15.172 15.894 make_images 222 8.7 1.570 1.952 15.142 15.866 dbcsr_mm_accdrv_process 4041 10.4 0.291 0.442 8.821 10.395 dbcsr_mm_accdrv_process_sort 4041 11.4 8.412 9.953 8.412 9.953 make_images_data 222 9.7 0.004 0.004 8.626 9.618 hybrid_alltoall_any 227 10.6 0.523 2.473 8.018 9.200 mp_sum_l 807 5.4 5.574 8.878 5.574 8.878 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.233 7.913 mp_irecv_dv 3311 11.0 3.213 7.864 3.213 7.864 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.289 7.108 calculate_norms 2376 9.8 5.980 6.693 5.980 6.693 multiply_cannon_sync_h2d 1332 9.7 4.802 6.103 4.802 6.103 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.073 5.269 arnoldi_extremal 4 6.8 0.000 0.000 4.634 4.660 arnoldi_normal_ev 4 7.8 0.001 0.005 4.634 4.660 build_subspace 16 8.4 0.014 0.021 4.376 4.379 ls_scf_post 1 4.0 0.000 0.000 3.566 3.571 ls_scf_store_result 1 5.0 0.000 0.000 3.241 3.388 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.117 3.350 dbcsr_matrix_vector_mult_local 304 10.0 2.729 3.212 2.731 3.213 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.185 2.804 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.601 2.700 make_images_pack 222 9.7 2.028 2.400 2.030 2.402 mp_allgather_i34 111 8.7 0.988 2.377 0.988 2.377 dbcsr_sort_data 436 11.2 1.821 2.100 1.821 2.100 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.895 1.897 rebuild_ks_matrix 3 7.3 0.000 0.000 1.882 1.885 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.882 1.885 dbcsr_data_new 4174 10.1 1.617 1.844 1.617 1.844 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.239000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1725.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 2.699071E+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 0.032 0.047 94.669 94.671 qs_energies 1 2.0 0.000 0.000 94.042 94.048 ls_scf 1 3.0 0.000 0.000 92.645 92.650 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.339 77.688 ls_scf_main 1 4.0 0.000 0.000 58.139 58.145 multiply_cannon 111 7.7 0.042 0.121 53.181 56.796 multiply_cannon_loop 111 8.7 0.100 0.111 49.597 53.929 density_matrix_trs4 2 5.0 0.002 0.003 52.172 52.307 mp_waitall_1 7281 11.0 24.213 34.323 24.213 34.323 ls_scf_init_scf 1 4.0 0.000 0.000 30.913 30.915 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.627 29.724 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.185 27.197 multiply_cannon_multrec 888 9.7 12.603 15.221 21.165 24.340 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.205 23.559 make_m2s 222 7.7 0.006 0.007 17.196 18.451 make_images 222 8.7 1.968 2.295 17.158 18.409 hybrid_alltoall_any 227 10.6 0.620 2.855 9.427 10.897 make_images_data 222 9.7 0.003 0.004 9.781 10.844 mp_sum_l 807 5.4 5.401 9.357 5.401 9.357 dbcsr_mm_accdrv_process 3754 10.4 0.246 0.415 8.057 9.283 dbcsr_mm_accdrv_process_sort 3754 11.4 7.688 8.868 7.688 8.868 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.220 7.496 multiply_cannon_sync_h2d 888 9.7 6.060 7.481 6.060 7.481 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.842 7.071 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.450 6.690 mp_irecv_dv 2335 11.1 2.434 6.636 2.434 6.636 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.893 5.107 arnoldi_extremal 4 6.8 0.000 0.000 5.036 5.054 arnoldi_normal_ev 4 7.8 0.001 0.005 5.036 5.054 build_subspace 16 8.4 0.014 0.020 4.726 4.732 calculate_norms 1584 9.8 4.250 4.593 4.250 4.593 mp_allgather_i34 111 8.7 1.435 3.917 1.435 3.917 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.395 3.725 ls_scf_post 1 4.0 0.000 0.000 3.593 3.602 dbcsr_matrix_vector_mult_local 304 10.0 3.007 3.574 3.009 3.576 ls_scf_store_result 1 5.0 0.000 0.000 3.323 3.417 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.867 2.976 make_images_sizes 222 9.7 0.000 0.000 1.116 2.271 mp_alltoall_i44 222 10.7 1.116 2.270 1.116 2.270 make_images_pack 222 9.7 1.821 2.146 1.824 2.149 dbcsr_sort_data 325 11.1 1.869 2.145 1.869 2.145 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.990 1.992 rebuild_ks_matrix 3 7.3 0.000 0.000 1.972 1.974 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.014 1.972 1.974 dbcsr_data_release 9322 10.9 1.332 1.918 1.332 1.918 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.671000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2157.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 3.349234E+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 0.040 0.063 96.209 96.211 qs_energies 1 2.0 0.000 0.000 95.470 95.476 ls_scf 1 3.0 0.001 0.008 93.820 93.825 dbcsr_multiply_generic 111 6.7 0.016 0.018 77.496 77.770 ls_scf_main 1 4.0 0.000 0.000 58.088 58.090 multiply_cannon 111 7.7 0.043 0.107 51.101 55.776 density_matrix_trs4 2 5.0 0.002 0.003 51.983 52.087 multiply_cannon_loop 111 8.7 0.115 0.128 46.067 49.092 ls_scf_init_scf 1 4.0 0.000 0.001 32.536 32.538 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.199 31.268 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.751 28.762 mp_waitall_1 6369 11.0 21.809 28.187 21.809 28.187 multiply_cannon_multrec 1332 9.7 14.242 17.759 22.124 25.376 make_m2s 222 7.7 0.006 0.008 20.788 22.250 make_images 222 8.7 3.140 3.590 20.738 22.202 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 8.710 16.854 make_images_data 222 9.7 0.004 0.004 11.482 13.097 hybrid_alltoall_any 227 10.6 0.797 3.777 10.814 12.685 dbcsr_mm_accdrv_process 3641 10.4 0.211 0.397 7.510 9.016 dbcsr_mm_accdrv_process_sort 3641 11.4 7.139 8.600 7.139 8.600 mp_sum_l 807 5.4 4.036 7.343 4.036 7.343 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.100 6.124 mp_irecv_dv 3229 10.9 2.077 6.045 2.077 6.045 multiply_cannon_sync_h2d 1332 9.7 5.524 6.021 5.524 6.021 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.144 5.797 arnoldi_extremal 4 6.8 0.000 0.002 5.201 5.216 arnoldi_normal_ev 4 7.8 0.002 0.005 5.201 5.214 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.448 4.972 build_subspace 16 8.4 0.015 0.021 4.863 4.874 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.520 4.740 calculate_norms 2376 9.8 4.203 4.524 4.203 4.524 mp_allgather_i34 111 8.7 2.163 4.508 2.163 4.508 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.556 3.863 dbcsr_matrix_vector_mult_local 304 10.0 3.169 3.672 3.171 3.674 dbcsr_sort_data 658 11.4 3.100 3.406 3.100 3.406 ls_scf_post 1 4.0 0.000 0.001 3.195 3.200 dbcsr_special_finalize 555 9.7 0.006 0.008 2.854 3.146 dbcsr_merge_single_wm 555 10.7 0.541 0.653 2.846 3.138 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.006 3.057 ls_scf_store_result 1 5.0 0.000 0.000 2.934 2.984 dbcsr_data_release 10477 10.7 1.595 2.497 1.595 2.497 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.036 2.037 rebuild_ks_matrix 3 7.3 0.000 0.000 2.012 2.014 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 2.012 2.014 dbcsr_finalize 304 7.8 0.049 0.061 1.799 1.993 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.211000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2698.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 4.627685E+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 0.046 0.062 98.718 98.718 qs_energies 1 2.0 0.000 0.000 97.909 97.911 ls_scf 1 3.0 0.000 0.000 95.958 95.961 dbcsr_multiply_generic 111 6.7 0.017 0.019 77.223 77.482 ls_scf_main 1 4.0 0.000 0.000 61.548 61.549 multiply_cannon 111 7.7 0.080 0.132 54.630 59.206 density_matrix_trs4 2 5.0 0.002 0.003 54.294 54.380 multiply_cannon_loop 111 8.7 0.070 0.078 50.238 52.781 mp_waitall_1 5436 11.0 25.692 31.406 25.692 31.406 ls_scf_init_scf 1 4.0 0.000 0.000 30.786 30.792 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.415 29.458 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.288 27.297 multiply_cannon_multrec 444 9.7 14.062 16.825 21.094 23.470 make_m2s 222 7.7 0.004 0.005 17.501 19.925 make_images 222 8.7 3.731 4.421 17.439 19.865 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.701 15.670 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.053 14.805 make_images_data 222 9.7 0.003 0.004 9.743 12.094 hybrid_alltoall_any 227 10.6 0.792 3.785 9.508 11.918 multiply_cannon_sync_h2d 444 9.7 6.532 7.956 6.532 7.956 dbcsr_mm_accdrv_process 3003 10.4 0.190 0.355 6.738 7.863 dbcsr_mm_accdrv_process_sort 3003 11.4 6.420 7.519 6.420 7.519 mp_allgather_i34 111 8.7 2.644 6.958 2.644 6.958 arnoldi_extremal 4 6.8 0.000 0.000 5.783 5.792 arnoldi_normal_ev 4 7.8 0.001 0.004 5.783 5.792 build_subspace 16 8.4 0.015 0.020 5.394 5.402 mp_sum_l 807 5.4 3.131 5.004 3.131 5.004 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.556 4.703 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.149 4.342 dbcsr_matrix_vector_mult_local 304 10.0 3.678 4.143 3.680 4.145 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.670 3.943 mp_irecv_dv 1241 11.2 1.650 3.917 1.650 3.917 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.219 3.868 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.678 3.779 calculate_norms 792 9.8 3.529 3.646 3.529 3.646 ls_scf_post 1 4.0 0.000 0.000 3.623 3.625 ls_scf_store_result 1 5.0 0.000 0.000 3.376 3.418 make_images_sizes 222 9.7 0.000 0.000 1.101 3.163 mp_alltoall_i44 222 10.7 1.101 3.163 1.101 3.163 dbcsr_finalize 304 7.8 0.062 0.078 2.201 2.257 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.217 2.218 rebuild_ks_matrix 3 7.3 0.000 0.000 2.184 2.185 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.184 2.185 dbcsr_merge_all 275 8.9 0.475 0.523 2.053 2.095 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.718000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3633.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f387d9e52db66ef3f179c70ace9df802df4c9cad_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 8.760795E+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 0.088 0.142 108.381 108.381 qs_energies 1 2.0 0.000 0.000 106.887 106.900 ls_scf 1 3.0 0.000 0.000 103.877 103.889 dbcsr_multiply_generic 111 6.7 0.023 0.026 77.299 77.429 ls_scf_main 1 4.0 0.000 0.000 65.992 65.993 density_matrix_trs4 2 5.0 0.002 0.003 56.668 56.723 multiply_cannon 111 7.7 0.158 0.335 49.971 52.088 multiply_cannon_loop 111 8.7 0.068 0.072 46.494 47.333 ls_scf_init_scf 1 4.0 0.000 0.000 34.199 34.200 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.529 32.541 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.711 29.718 mp_waitall_1 4527 11.1 22.188 25.776 22.188 25.776 make_m2s 222 7.7 0.005 0.005 23.782 24.784 make_images 222 8.7 4.595 4.999 23.676 24.676 multiply_cannon_multrec 444 9.7 17.832 18.591 22.446 23.209 hybrid_alltoall_any 227 10.6 1.658 3.609 12.858 15.645 make_images_data 222 9.7 0.003 0.003 13.016 15.447 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.567 11.190 multiply_cannon_sync_h2d 444 9.7 8.844 8.908 8.844 8.908 arnoldi_extremal 4 6.8 0.000 0.000 7.311 7.320 arnoldi_normal_ev 4 7.8 0.002 0.008 7.311 7.320 build_subspace 16 8.4 0.026 0.037 6.757 6.768 dbcsr_matrix_vector_mult 304 9.0 0.016 0.032 5.409 5.564 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.296 5.382 dbcsr_matrix_vector_mult_local 304 10.0 4.991 5.293 4.993 5.296 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.010 5.243 dbcsr_mm_accdrv_process 1814 10.4 0.187 0.328 4.439 4.553 dbcsr_mm_accdrv_process_sort 1814 11.4 4.132 4.266 4.132 4.266 ls_scf_post 1 4.0 0.000 0.000 3.686 3.698 mp_allgather_i34 111 8.7 1.136 3.552 1.136 3.552 make_images_sizes 222 9.7 0.000 0.000 1.425 3.539 mp_alltoall_i44 222 10.7 1.425 3.538 1.425 3.538 ls_scf_store_result 1 5.0 0.000 0.000 3.405 3.414 calculate_norms 792 9.8 3.244 3.288 3.244 3.288 dbcsr_finalize 304 7.8 0.082 0.089 3.075 3.137 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.980 2.980 dbcsr_merge_all 275 8.9 0.891 0.922 2.861 2.916 dbcsr_complete_redistribute 5 7.6 1.459 1.493 2.786 2.903 dbcsr_data_release 12724 10.6 2.335 2.821 2.335 2.821 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.590 2.592 matrix_ls_to_qs 2 6.0 0.000 0.000 2.454 2.588 rebuild_ks_matrix 3 7.3 0.000 0.000 2.524 2.526 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.524 2.526 dbcsr_sort_data 325 11.1 2.441 2.504 2.441 2.504 dbcsr_new_transposed 4 7.5 0.243 0.253 2.298 2.312 dbcsr_frobenius_norm 74 6.6 2.061 2.134 2.192 2.233 dbcsr_add_d 103 6.2 0.000 0.000 2.131 2.205 dbcsr_add_anytype 103 7.2 0.859 0.891 2.130 2.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.381000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6869.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: f387d9e52db66ef3f179c70ace9df802df4c9cad Summary: empty Status: OK