=== 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: 72f72f43bd848051ab4ca5151192613f3d20dba6 ################# 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 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (26.12.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/01 job id: 44121572 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/02 job id: 44121573 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/03 job id: 44121574 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/04 job id: 44121575 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/05 job id: 44121576 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/06 job id: 44121577 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/07 job id: 44121578 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/08 job id: 44121579 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/09 job id: 44121580 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/10 job id: 44121582 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/11 job id: 44121584 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/12 job id: 44121585 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/13 job id: 44121586 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/14 job id: 44121588 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/15 job id: 44121589 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/16 job id: 44121590 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/17 job id: 44121591 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/18 job id: 44121592 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/19 job id: 44121593 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/20 job id: 44121594 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/21 job id: 44121595 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/22 job id: 44121596 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/23 job id: 44121598 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/24 job id: 44121602 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/25 job id: 44121604 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/26 job id: 44121606 --- 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/72f72f43bd848051ab4ca5151192613f3d20dba6_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 0.025 0.034 134.412 134.413 farming_run 1 2.0 133.873 133.874 134.380 134.386 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.456169E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.028 116.080 116.080 qs_energies 1 2.0 0.000 0.000 115.884 115.887 mp2_main 1 3.0 0.000 0.000 113.969 113.971 mp2_gpw_main 1 4.0 0.020 0.026 113.132 113.135 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 93.960 94.396 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.508 55.945 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.169 41.830 47.257 get_2c_integrals 1 6.0 0.000 0.001 37.418 38.281 integrate_v_rspace 273 8.0 0.437 0.450 25.172 30.368 pw_transfer 6555 10.6 0.368 0.377 27.362 28.170 grid_integrate_task_list 273 9.0 20.990 26.685 20.990 26.685 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.023 26.682 fft_wrap_pw1pw2_100 2178 12.4 1.189 1.402 23.588 24.245 compute_2c_integrals 1 7.0 0.002 0.003 19.689 19.690 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.904 19.356 mp2_eri_2c_integrate_gpw 1 9.0 2.392 2.442 18.901 19.355 rpa_ri_compute_en 1 5.0 0.001 0.001 19.064 19.291 cp_fm_cholesky_decompose 12 8.2 17.707 18.544 17.707 18.544 cholesky_decomp 1 7.0 0.000 0.000 16.569 17.407 fft3d_s 5443 13.4 16.167 16.667 16.189 16.688 ao_to_mo_and_store_B_mult_1 272 7.0 10.851 15.600 10.851 15.600 calculate_wavefunction 272 8.0 5.453 5.614 12.575 13.210 rpa_num_int 1 6.0 0.001 0.009 10.626 10.636 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.552 10.636 calc_mat_Q 8 8.0 0.000 0.000 9.366 9.513 contract_S_to_Q 8 9.0 0.000 0.000 8.786 8.931 calc_potential_gpw 544 9.5 0.005 0.006 8.249 8.620 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.217 8.517 parallel_gemm_fm 14 9.1 0.000 0.000 8.359 8.508 parallel_gemm_fm_cosma 14 10.1 8.359 8.508 8.359 8.508 potential_pw2rs 545 10.0 0.107 0.109 7.689 8.439 create_integ_mat 1 6.0 0.014 0.028 7.905 7.915 collocate_single_gaussian 272 10.0 0.040 0.043 7.473 7.738 array2fm 1 7.0 0.000 0.000 6.775 7.359 pw_scatter_s 2720 13.7 4.415 4.562 4.415 4.562 pw_gather_s 2722 13.2 3.884 4.163 3.884 4.163 array2fm_buffer_send 1 8.0 3.005 3.167 3.005 3.167 pw_poisson_solve 545 10.5 1.121 1.190 2.170 2.337 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.134924, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.043 394.577 394.579 farming_run 1 2.0 393.812 393.823 394.533 394.536 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.224581E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.044 209.105 209.106 qs_energies 1 2.0 0.000 0.000 208.881 208.890 scf_env_do_scf 1 3.0 0.000 0.000 106.074 106.074 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.183 105.191 rebuild_ks_matrix 4 6.0 0.000 0.000 105.182 105.190 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 105.182 105.190 hfx_ks_matrix 4 8.0 0.001 0.001 104.818 104.823 integrate_four_center 4 9.0 0.144 0.460 104.817 104.822 mp2_main 1 3.0 0.000 0.000 102.520 102.529 mp2_gpw_main 1 4.0 0.035 0.058 101.610 101.623 integrate_four_center_main 4 10.0 0.108 0.568 96.611 99.062 integrate_four_center_bin 264 11.0 96.502 98.864 96.502 98.864 init_scf_loop 1 4.0 0.000 0.000 91.934 91.935 mp2_ri_gpw_compute_in 1 5.0 0.065 0.071 75.044 76.103 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.564 55.630 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.162 42.307 47.317 integrate_v_rspace 95 8.0 0.399 0.569 28.640 33.465 pw_transfer 2240 10.6 0.143 0.162 29.871 30.235 ao_to_mo_and_store_B_mult_1 91 7.0 10.571 29.904 10.571 29.904 fft_wrap_pw1pw2 1868 11.4 0.017 0.019 28.883 29.272 grid_integrate_task_list 95 9.0 23.946 28.967 23.946 28.967 mp2_ri_gpw_compute_en 1 5.0 0.063 0.083 26.407 28.163 fft_wrap_pw1pw2_100 730 12.4 1.265 1.493 26.630 27.057 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.845 1.921 24.686 24.695 get_2c_integrals 1 6.0 0.001 0.012 20.373 20.407 compute_2c_integrals 1 7.0 0.024 0.092 19.342 19.352 compute_2c_integrals_loop_lm 1 8.0 0.006 0.016 18.855 19.116 mp2_eri_2c_integrate_gpw 1 9.0 1.753 1.881 18.849 19.115 fft3d_s 1823 13.4 18.418 18.662 18.431 18.675 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.138 14.138 calculate_wavefunction 91 8.0 2.048 2.089 9.771 9.964 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.592 8.827 9.545 potential_pw2rs 186 10.0 0.033 0.034 8.627 9.190 local_gemm 172 8.0 8.272 8.978 8.272 8.978 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.005 8.224 8.569 calc_potential_gpw 182 9.5 0.002 0.002 7.887 8.140 collocate_single_gaussian 91 10.0 0.017 0.021 7.877 8.134 mp2_ri_gpw_compute_en_comm 22 7.0 0.531 0.553 7.628 8.034 mp2_ri_gpw_compute_en_ener 172 7.0 6.341 6.425 6.341 6.425 mp_sync 38 10.4 2.854 6.326 2.854 6.326 mp_sendrecv_dm3 2068 8.0 5.584 5.991 5.584 5.991 pw_gather_s 912 13.2 4.935 5.424 4.935 5.424 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.614220, 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/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.764224E+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 1463658. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 51.929 51.930 qs_mol_dyn_low 1 2.0 0.003 0.003 51.733 51.741 qs_forces 11 3.9 0.002 0.002 51.251 51.252 qs_energies 11 4.9 0.001 0.002 49.798 49.817 scf_env_do_scf 11 5.9 0.000 0.001 44.084 44.085 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 42.062 42.062 dbcsr_multiply_generic 2286 12.5 0.095 0.098 33.343 33.798 qs_scf_new_mos 108 7.5 0.000 0.001 32.161 32.504 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.161 32.504 ot_scf_mini 108 9.5 0.002 0.002 30.489 30.733 multiply_cannon 2286 13.5 0.180 0.186 25.753 27.288 multiply_cannon_loop 2286 14.5 1.502 1.583 25.065 26.598 velocity_verlet 10 3.0 0.001 0.002 26.050 26.055 ot_mini 108 10.5 0.001 0.001 19.330 19.567 qs_ot_get_derivative 108 11.5 0.001 0.001 16.335 16.548 mp_waitall_1 245248 16.5 8.475 14.916 8.475 14.916 multiply_cannon_metrocomm3 54864 15.5 0.066 0.072 5.970 13.137 multiply_cannon_multrec 54864 15.5 4.186 6.493 7.446 10.762 rebuild_ks_matrix 119 8.3 0.000 0.000 7.832 7.969 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.831 7.968 mp_sum_l 7207 12.9 5.620 7.327 5.620 7.327 multiply_cannon_sync_h2d 54864 15.5 5.900 7.313 5.900 7.313 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.922 7.045 qs_ot_get_p 119 10.4 0.001 0.001 6.435 6.765 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.585 6.035 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.467 5.606 init_scf_run 11 5.9 0.000 0.001 4.513 4.513 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.513 4.513 sum_up_and_integrate 119 10.3 0.012 0.015 4.484 4.490 integrate_v_rspace 119 11.3 0.002 0.002 4.471 4.478 dbcsr_mm_accdrv_process 76910 16.1 1.183 1.832 3.183 4.434 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.974 4.085 calculate_rho_elec 119 8.7 0.011 0.016 3.973 4.085 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.650 3.731 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 1.809 3.154 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.909 3.097 apply_single 119 13.6 0.000 0.000 2.909 3.097 calculate_dm_sparse 119 9.5 0.000 0.000 2.881 3.001 rs_pw_transfer 974 11.9 0.011 0.013 2.743 2.845 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.828 2.828 ot_diis_step 108 11.5 0.006 0.006 2.714 2.714 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.634 2.634 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.544 2.625 cp_fm_redistribute_end 50 14.0 2.399 2.614 2.404 2.615 cp_fm_diag_elpa_base 50 14.0 0.209 2.527 0.210 2.536 jit_kernel_multiply 13 15.8 1.938 2.511 1.938 2.511 calculate_first_density_matrix 1 7.0 0.000 0.001 2.378 2.386 density_rs2pw 119 9.7 0.004 0.004 2.110 2.228 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.191 2.194 acc_transpose_blocks 54864 15.5 0.231 0.252 1.735 2.153 grid_integrate_task_list 119 12.3 2.032 2.124 2.032 2.124 wfi_extrapolate 11 7.9 0.001 0.001 2.075 2.075 init_scf_loop 11 6.9 0.000 0.000 2.005 2.006 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.926 1.973 mp_sum_d 4125 12.0 1.329 1.952 1.329 1.952 potential_pw2rs 119 12.3 0.004 0.004 1.852 1.864 make_m2s 4572 13.5 0.054 0.056 1.655 1.704 pw_transfer 1439 11.6 0.050 0.055 1.592 1.662 make_images 4572 14.5 0.133 0.139 1.572 1.622 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.518 1.591 mp_alltoall_d11v 2130 13.8 1.250 1.506 1.250 1.506 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.372 1.392 mp_waitany 12084 13.8 1.253 1.388 1.253 1.388 fft3d_ps 1201 14.6 0.357 0.461 1.295 1.361 grid_collocate_task_list 119 9.7 1.292 1.360 1.292 1.360 fft_wrap_pw1pw2_140 487 13.2 0.081 0.094 1.162 1.234 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.744 1.135 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.930000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 487.292928E+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 750351. 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 0.019 0.036 38.189 38.191 qs_mol_dyn_low 1 2.0 0.003 0.003 37.924 37.932 qs_forces 11 3.9 0.002 0.003 37.863 37.864 qs_energies 11 4.9 0.001 0.001 36.199 36.202 scf_env_do_scf 11 5.9 0.000 0.001 31.144 31.145 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.673 28.673 dbcsr_multiply_generic 2286 12.5 0.100 0.103 21.257 21.653 qs_scf_new_mos 108 7.5 0.001 0.001 19.827 20.074 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.827 20.073 ot_scf_mini 108 9.5 0.002 0.003 18.924 19.097 velocity_verlet 10 3.0 0.001 0.002 18.098 18.099 multiply_cannon 2286 13.5 0.207 0.221 16.283 17.835 multiply_cannon_loop 2286 14.5 0.902 0.977 15.174 16.641 ot_mini 108 10.5 0.001 0.001 11.712 11.944 mp_waitall_1 200699 16.5 5.621 10.786 5.621 10.786 qs_ot_get_derivative 108 11.5 0.001 0.001 9.263 9.435 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.122 9.386 multiply_cannon_multrec 27432 15.5 1.977 4.563 5.908 8.779 rebuild_ks_matrix 119 8.3 0.000 0.000 7.055 7.194 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.055 7.194 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.232 6.357 dbcsr_mm_accdrv_process 47894 16.0 3.047 5.080 3.863 5.701 qs_ot_get_p 119 10.4 0.001 0.001 4.311 4.537 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.586 4.435 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.038 4.123 apply_single 119 13.6 0.000 0.000 3.038 4.123 sum_up_and_integrate 119 10.3 0.024 0.027 4.108 4.114 integrate_v_rspace 119 11.3 0.002 0.002 4.084 4.091 mp_sum_l 7207 12.9 2.044 3.981 2.044 3.981 init_scf_run 11 5.9 0.000 0.001 3.813 3.814 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.813 3.814 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.542 3.584 calculate_rho_elec 119 8.7 0.021 0.024 3.542 3.583 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.882 2.901 multiply_cannon_sync_h2d 27432 15.5 2.177 2.806 2.177 2.806 make_m2s 4572 13.5 0.052 0.054 2.481 2.705 make_images 4572 14.5 0.201 0.236 2.392 2.614 rs_pw_transfer 974 11.9 0.010 0.011 2.451 2.550 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.453 2.454 init_scf_loop 11 6.9 0.000 0.000 2.450 2.450 ot_diis_step 108 11.5 0.011 0.011 2.398 2.398 calculate_first_density_matrix 1 7.0 0.000 0.001 2.330 2.331 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.105 2.197 calculate_dm_sparse 119 9.5 0.001 0.001 2.089 2.162 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.138 2.138 cp_fm_redistribute_end 50 14.0 1.771 2.116 1.775 2.117 cp_fm_diag_elpa_base 50 14.0 0.328 2.009 0.340 2.059 density_rs2pw 119 9.7 0.004 0.004 1.894 1.994 grid_integrate_task_list 119 12.3 1.836 1.925 1.836 1.925 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.860 1.862 potential_pw2rs 119 12.3 0.006 0.006 1.850 1.858 pw_transfer 1439 11.6 0.063 0.066 1.746 1.780 jit_kernel_multiply 9 16.1 0.765 1.762 0.765 1.762 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.664 1.705 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.657 1.693 prepare_preconditioner 11 7.9 0.000 0.000 1.558 1.585 make_preconditioner 11 8.9 0.000 0.000 1.558 1.585 make_images_data 4572 15.5 0.045 0.051 1.147 1.551 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.458 1.515 acc_transpose_blocks 27432 15.5 0.108 0.114 1.184 1.481 hybrid_alltoall_any 4725 16.4 0.050 0.111 0.994 1.455 wfi_extrapolate 11 7.9 0.001 0.001 1.437 1.437 mp_alltoall_d11v 2130 13.8 1.195 1.416 1.195 1.416 fft3d_ps 1201 14.6 0.504 0.558 1.365 1.396 fft_wrap_pw1pw2_140 487 13.2 0.076 0.085 1.303 1.337 grid_collocate_task_list 119 9.7 1.245 1.332 1.245 1.332 mp_allgather_i34 2286 14.5 0.554 1.325 0.554 1.325 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.299 1.306 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.182 1.229 mp_sum_d 4125 12.0 0.558 0.998 0.558 0.998 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.944 0.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.879 0.892 acc_transpose_blocks_kernels 27432 16.5 0.179 0.269 0.652 0.859 rs_pw_transfer_PW2RS_50 119 14.3 0.587 0.608 0.741 0.782 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.191000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.090909, yerr=1.164204 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 519.917568E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.069 32.166 32.168 qs_mol_dyn_low 1 2.0 0.003 0.004 31.854 31.861 qs_forces 11 3.9 0.003 0.013 31.738 31.740 qs_energies 11 4.9 0.003 0.008 30.095 30.100 scf_env_do_scf 11 5.9 0.001 0.001 25.290 25.291 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.681 22.684 dbcsr_multiply_generic 2286 12.5 0.096 0.104 16.357 16.484 velocity_verlet 10 3.0 0.002 0.002 15.223 15.226 qs_scf_new_mos 108 7.5 0.001 0.001 14.807 14.833 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.806 14.832 ot_scf_mini 108 9.5 0.003 0.004 14.079 14.094 multiply_cannon 2286 13.5 0.195 0.202 13.018 13.890 multiply_cannon_loop 2286 14.5 0.637 0.666 12.223 13.119 ot_mini 108 10.5 0.001 0.001 8.761 8.777 qs_ot_get_derivative 108 11.5 0.001 0.001 7.250 7.265 multiply_cannon_multrec 18288 15.5 1.942 2.942 6.736 7.106 rebuild_ks_matrix 119 8.3 0.000 0.000 6.380 6.398 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.380 6.397 dbcsr_mm_accdrv_process 38222 16.0 3.973 5.273 4.710 5.674 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.585 5.601 sum_up_and_integrate 119 10.3 0.030 0.031 4.008 4.024 integrate_v_rspace 119 11.3 0.002 0.002 3.977 3.997 mp_waitall_1 158411 16.6 2.678 3.712 2.678 3.712 init_scf_run 11 5.9 0.000 0.001 3.473 3.473 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.473 3.473 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.738 3.392 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.173 3.181 calculate_rho_elec 119 8.7 0.030 0.031 3.172 3.180 qs_ot_get_p 119 10.4 0.001 0.001 3.151 3.175 init_scf_loop 11 6.9 0.001 0.005 2.592 2.597 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.466 2.497 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.080 2.423 apply_single 119 13.6 0.000 0.000 2.080 2.422 rs_pw_transfer 974 11.9 0.009 0.010 2.243 2.348 calculate_first_density_matrix 1 7.0 0.001 0.006 2.262 2.263 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.104 2.110 make_m2s 4572 13.5 0.045 0.046 1.799 1.940 grid_integrate_task_list 119 12.3 1.796 1.902 1.796 1.902 make_images 4572 14.5 0.191 0.203 1.713 1.853 density_rs2pw 119 9.7 0.004 0.004 1.766 1.852 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.841 1.842 calculate_dm_sparse 119 9.5 0.001 0.002 1.819 1.835 potential_pw2rs 119 12.3 0.007 0.008 1.794 1.808 pw_transfer 1439 11.6 0.063 0.066 1.771 1.791 prepare_preconditioner 11 7.9 0.000 0.000 1.774 1.777 make_preconditioner 11 8.9 0.000 0.002 1.774 1.777 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.625 1.707 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.681 1.704 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.699 1.701 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.619 1.620 cp_fm_redistribute_end 50 14.0 1.208 1.600 1.209 1.601 multiply_cannon_sync_h2d 18288 15.5 1.391 1.586 1.391 1.586 cp_fm_diag_elpa_base 50 14.0 0.376 1.522 0.390 1.568 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.549 1.559 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.541 1.552 jit_kernel_multiply 8 16.0 0.687 1.512 0.687 1.512 mp_sum_l 7207 12.9 1.155 1.504 1.155 1.504 ot_diis_step 108 11.5 0.011 0.011 1.487 1.487 fft3d_ps 1201 14.6 0.508 0.526 1.367 1.390 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.342 1.363 acc_transpose_blocks 18288 15.5 0.075 0.076 1.245 1.304 grid_collocate_task_list 119 9.7 1.204 1.275 1.204 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.184 1.194 wfi_extrapolate 11 7.9 0.001 0.001 1.163 1.163 make_images_data 4572 15.5 0.044 0.048 0.816 0.981 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.971 0.972 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.887 0.917 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.700 0.901 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.866 0.868 acc_transpose_blocks_kernels 18288 16.5 0.207 0.216 0.806 0.859 mp_alltoall_d11v 2130 13.8 0.700 0.791 0.700 0.791 mp_alltoall_z22v 1201 16.6 0.703 0.783 0.703 0.783 cp_fm_cholesky_invert 11 10.9 0.752 0.755 0.752 0.755 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.657 0.728 jit_kernel_transpose 5 15.6 0.599 0.652 0.599 0.652 mp_waitany 9880 13.7 0.541 0.652 0.541 0.652 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.168000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.272727, yerr=1.212879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 553.783296E+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 0.017 0.032 34.903 34.904 qs_mol_dyn_low 1 2.0 0.003 0.004 34.659 34.666 qs_forces 11 3.9 0.003 0.005 34.332 34.334 qs_energies 11 4.9 0.002 0.005 32.636 32.642 scf_env_do_scf 11 5.9 0.001 0.009 27.320 27.321 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.926 23.927 dbcsr_multiply_generic 2286 12.5 0.101 0.102 18.166 18.272 velocity_verlet 10 3.0 0.002 0.002 17.735 17.747 qs_scf_new_mos 108 7.5 0.001 0.001 15.871 15.919 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.870 15.919 multiply_cannon 2286 13.5 0.233 0.283 14.536 15.014 ot_scf_mini 108 9.5 0.003 0.004 14.932 14.983 multiply_cannon_loop 2286 14.5 0.939 0.969 13.585 13.977 multiply_cannon_multrec 27432 15.5 2.319 3.045 8.859 9.204 ot_mini 108 10.5 0.001 0.001 9.113 9.175 dbcsr_mm_accdrv_process 47916 15.9 5.346 7.476 6.447 7.618 qs_ot_get_derivative 108 11.5 0.001 0.001 7.300 7.353 rebuild_ks_matrix 119 8.3 0.000 0.000 6.410 6.465 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.409 6.465 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.694 5.744 init_scf_run 11 5.9 0.000 0.001 3.912 3.913 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.912 3.912 sum_up_and_integrate 119 10.3 0.035 0.037 3.697 3.706 integrate_v_rspace 119 11.3 0.002 0.002 3.662 3.671 init_scf_loop 11 6.9 0.000 0.002 3.365 3.365 qs_ot_get_p 119 10.4 0.001 0.001 3.208 3.284 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.241 3.276 calculate_rho_elec 119 8.7 0.040 0.046 3.241 3.276 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.651 3.129 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.128 2.578 apply_single 119 13.6 0.000 0.000 2.128 2.578 calculate_first_density_matrix 1 7.0 0.000 0.001 2.568 2.569 prepare_preconditioner 11 7.9 0.000 0.000 2.540 2.548 make_preconditioner 11 8.9 0.000 0.001 2.540 2.548 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.147 2.468 make_m2s 4572 13.5 0.054 0.056 2.181 2.287 mp_waitall_1 137007 16.6 1.676 2.225 1.676 2.225 calculate_dm_sparse 119 9.5 0.000 0.000 2.138 2.196 make_images 4572 14.5 0.272 0.334 2.073 2.178 jit_kernel_multiply 10 15.9 1.042 2.129 1.042 2.129 rs_pw_transfer 974 11.9 0.009 0.009 1.926 2.005 qs_ot_p2m_diag 50 11.0 0.015 0.022 1.969 1.978 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.963 1.964 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.895 1.922 grid_integrate_task_list 119 12.3 1.826 1.907 1.826 1.907 density_rs2pw 119 9.7 0.004 0.004 1.729 1.818 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.790 1.803 pw_transfer 1439 11.6 0.063 0.066 1.758 1.788 ot_diis_step 108 11.5 0.012 0.012 1.769 1.769 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.668 1.701 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.658 1.659 mp_sum_l 7207 12.9 1.034 1.570 1.034 1.570 potential_pw2rs 119 12.3 0.008 0.009 1.485 1.490 acc_transpose_blocks 27432 15.5 0.112 0.113 1.443 1.468 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.431 1.432 cp_fm_redistribute_end 50 14.0 0.949 1.411 0.950 1.411 fft_wrap_pw1pw2_140 487 13.2 0.086 0.094 1.363 1.397 cp_fm_diag_elpa_base 50 14.0 0.440 1.351 0.459 1.389 fft3d_ps 1201 14.6 0.535 0.586 1.348 1.373 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.318 1.329 grid_collocate_task_list 119 9.7 1.221 1.310 1.221 1.310 wfi_extrapolate 11 7.9 0.001 0.001 1.297 1.297 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.689 1.173 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.100 1.118 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.097 1.098 cp_fm_upper_to_full 72 13.5 0.786 1.093 0.786 1.093 multiply_cannon_sync_h2d 27432 15.5 0.993 1.060 0.993 1.060 dbcsr_complete_redistribute 329 12.2 0.124 0.160 0.767 1.036 make_images_data 4572 15.5 0.045 0.048 0.862 0.976 mp_alltoall_d11v 2130 13.8 0.736 0.921 0.736 0.921 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.742 0.909 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.868 acc_transpose_blocks_kernels 27432 16.5 0.265 0.273 0.819 0.835 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.565 0.830 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.804 0.809 cp_fm_cholesky_invert 11 10.9 0.775 0.778 0.775 0.778 mp_alltoall_z22v 1201 16.6 0.696 0.719 0.696 0.719 mp_alltoall_i22 627 13.8 0.421 0.715 0.421 0.715 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.904000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.363636, yerr=1.871933 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 597.778432E+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 0.029 27.846 27.846 qs_mol_dyn_low 1 2.0 0.003 0.003 27.656 27.664 qs_forces 11 3.9 0.002 0.002 27.580 27.582 qs_energies 11 4.9 0.001 0.002 25.898 25.901 scf_env_do_scf 11 5.9 0.000 0.001 20.818 20.818 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.388 18.389 velocity_verlet 10 3.0 0.002 0.002 13.936 13.939 dbcsr_multiply_generic 2286 12.5 0.093 0.095 12.617 12.739 qs_scf_new_mos 108 7.5 0.001 0.001 10.960 10.986 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.959 10.985 multiply_cannon 2286 13.5 0.230 0.236 10.122 10.422 ot_scf_mini 108 9.5 0.002 0.002 10.285 10.309 multiply_cannon_loop 2286 14.5 0.330 0.339 9.209 9.435 multiply_cannon_multrec 9144 15.5 1.639 2.021 6.184 6.546 ot_mini 108 10.5 0.001 0.001 5.806 5.836 rebuild_ks_matrix 119 8.3 0.000 0.000 5.732 5.750 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.731 5.750 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.106 5.122 qs_ot_get_derivative 108 11.5 0.001 0.001 4.515 4.540 dbcsr_mm_accdrv_process 12550 15.8 3.634 4.489 4.444 4.528 init_scf_run 11 5.9 0.000 0.001 3.657 3.657 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.657 3.657 sum_up_and_integrate 119 10.3 0.037 0.041 3.494 3.500 integrate_v_rspace 119 11.3 0.002 0.003 3.457 3.463 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.125 3.133 calculate_rho_elec 119 8.7 0.059 0.061 3.124 3.133 qs_ot_get_p 119 10.4 0.001 0.001 2.699 2.733 calculate_first_density_matrix 1 7.0 0.000 0.000 2.567 2.568 init_scf_loop 11 6.9 0.000 0.000 2.410 2.412 mp_waitall_1 115863 16.7 1.531 2.042 1.531 2.042 grid_integrate_task_list 119 12.3 1.843 1.905 1.843 1.905 calculate_dm_sparse 119 9.5 0.000 0.000 1.888 1.905 make_m2s 4572 13.5 0.035 0.036 1.738 1.887 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.815 1.816 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.809 1.811 jit_kernel_multiply 8 15.7 0.773 1.795 0.773 1.795 make_images 4572 14.5 0.268 0.302 1.648 1.794 prepare_preconditioner 11 7.9 0.000 0.000 1.696 1.700 make_preconditioner 11 8.9 0.000 0.000 1.696 1.700 pw_transfer 1439 11.6 0.063 0.065 1.687 1.695 rs_pw_transfer 974 11.9 0.008 0.008 1.589 1.666 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.656 1.662 density_rs2pw 119 9.7 0.003 0.003 1.573 1.648 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.614 1.614 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.585 1.609 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.597 1.605 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.550 1.561 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.356 1.357 cp_fm_redistribute_end 50 14.0 0.677 1.336 0.678 1.336 cp_fm_diag_elpa_base 50 14.0 0.614 1.266 0.657 1.321 grid_collocate_task_list 119 9.7 1.271 1.321 1.271 1.321 fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.309 1.319 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.306 1.312 potential_pw2rs 119 12.3 0.010 0.010 1.285 1.289 ot_diis_step 108 11.5 0.012 0.013 1.278 1.278 fft3d_ps 1201 14.6 0.541 0.553 1.265 1.276 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.216 1.217 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.157 1.177 apply_single 119 13.6 0.000 0.000 1.157 1.177 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.133 1.146 wfi_extrapolate 11 7.9 0.001 0.001 1.046 1.046 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.780 1.012 make_images_data 4572 15.5 0.039 0.042 0.822 0.998 acc_transpose_blocks 9144 15.5 0.038 0.039 0.993 0.997 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.915 cp_fm_cholesky_invert 11 10.9 0.843 0.845 0.843 0.845 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.403 0.812 multiply_cannon_sync_h2d 9144 15.5 0.717 0.803 0.717 0.803 mp_alltoall_d11v 2130 13.8 0.739 0.797 0.739 0.797 acc_transpose_blocks_kernels 9144 16.5 0.116 0.118 0.752 0.755 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.747 0.749 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.715 0.723 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.671 0.721 mp_allgather_i34 2286 14.5 0.238 0.666 0.238 0.666 jit_kernel_transpose 5 15.6 0.636 0.639 0.636 0.639 mp_alltoall_z22v 1201 16.6 0.598 0.628 0.598 0.628 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.314 0.577 qs_create_task_list 11 7.9 0.001 0.001 0.545 0.570 generate_qs_task_list 11 8.9 0.190 0.213 0.544 0.570 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.846000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=567.454545, yerr=4.185769 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 737.349632E+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 0.017 0.039 40.739 40.739 qs_mol_dyn_low 1 2.0 0.003 0.003 40.426 40.433 qs_forces 11 3.9 0.001 0.002 40.366 40.366 qs_energies 11 4.9 0.001 0.001 38.441 38.444 scf_env_do_scf 11 5.9 0.001 0.001 32.520 32.520 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.616 24.617 velocity_verlet 10 3.0 0.002 0.002 22.845 22.851 dbcsr_multiply_generic 2286 12.5 0.100 0.101 17.671 17.801 qs_scf_new_mos 108 7.5 0.001 0.001 15.837 15.933 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.836 15.932 ot_scf_mini 108 9.5 0.002 0.002 14.763 14.860 multiply_cannon 2286 13.5 0.301 0.312 13.839 14.740 multiply_cannon_loop 2286 14.5 0.342 0.349 12.571 13.502 ot_mini 108 10.5 0.001 0.001 8.897 9.012 multiply_cannon_multrec 9144 15.5 3.533 5.020 8.740 8.838 init_scf_loop 11 6.9 0.000 0.000 7.875 7.878 prepare_preconditioner 11 7.9 0.000 0.000 6.972 6.985 make_preconditioner 11 8.9 0.000 0.000 6.972 6.985 qs_ot_get_derivative 108 11.5 0.001 0.001 6.861 6.960 rebuild_ks_matrix 119 8.3 0.000 0.000 6.752 6.897 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.752 6.897 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.489 6.865 dbcsr_mm_accdrv_process 12550 15.8 3.958 5.283 5.085 6.391 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.095 6.225 cp_fm_upper_to_full 72 14.2 3.222 4.648 3.222 4.648 init_scf_run 11 5.9 0.000 0.001 3.903 3.903 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.903 3.903 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.699 3.767 calculate_rho_elec 119 8.7 0.118 0.121 3.698 3.766 sum_up_and_integrate 119 10.3 0.064 0.064 3.619 3.625 integrate_v_rspace 119 11.3 0.003 0.003 3.555 3.561 mp_waitall_1 94719 16.7 2.353 3.390 2.353 3.390 qs_ot_get_p 119 10.4 0.001 0.001 3.131 3.265 dbcsr_complete_redistribute 329 12.2 0.339 0.346 2.078 2.942 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.472 2.906 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.761 2.624 calculate_first_density_matrix 1 7.0 0.000 0.000 2.436 2.493 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.218 2.480 apply_single 119 13.6 0.000 0.000 2.218 2.480 make_m2s 4572 13.5 0.038 0.038 2.261 2.444 mp_alltoall_i22 627 13.8 1.511 2.356 1.511 2.356 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.477 2.333 calculate_dm_sparse 119 9.5 0.000 0.000 2.271 2.325 make_images 4572 14.5 0.352 0.384 2.140 2.323 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.337 2.242 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.034 2.036 pw_transfer 1439 11.6 0.066 0.066 2.013 2.016 ot_diis_step 108 11.5 0.014 0.014 2.010 2.010 grid_integrate_task_list 119 12.3 1.994 2.003 1.994 2.003 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.918 1.921 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.914 1.916 jit_kernel_multiply 10 15.6 1.101 1.827 1.101 1.827 density_rs2pw 119 9.7 0.003 0.003 1.756 1.778 mp_sum_l 7207 12.9 1.037 1.765 1.037 1.765 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.750 1.750 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.659 1.708 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.672 1.691 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.644 1.645 fft_wrap_pw1pw2_140 487 13.2 0.088 0.090 1.608 1.613 fft3d_ps 1201 14.6 0.567 0.577 1.552 1.554 cp_fm_cholesky_invert 11 10.9 1.500 1.503 1.500 1.503 grid_collocate_task_list 119 9.7 1.438 1.456 1.438 1.456 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.345 1.399 hybrid_alltoall_any 4725 16.4 0.086 0.148 1.116 1.382 rs_pw_transfer 974 11.9 0.009 0.009 1.352 1.381 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.361 1.361 cp_fm_diag_elpa_base 50 14.0 1.215 1.268 1.359 1.359 wfi_extrapolate 11 7.9 0.001 0.001 1.353 1.353 make_images_data 4572 15.5 0.043 0.046 1.072 1.308 mp_alltoall_d11v 2130 13.8 1.191 1.253 1.191 1.253 potential_pw2rs 119 12.3 0.014 0.014 1.185 1.187 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.137 1.157 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.086 1.099 multiply_cannon_sync_h2d 9144 15.5 1.041 1.044 1.041 1.044 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.980 1.013 acc_transpose_blocks 9144 15.5 0.037 0.038 0.953 0.970 qs_create_task_list 11 7.9 0.000 0.001 0.940 0.951 generate_qs_task_list 11 8.9 0.371 0.391 0.939 0.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.868 0.882 mp_alltoall_z22v 1201 16.6 0.849 0.870 0.849 0.870 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.739000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=691.000000, yerr=10.304456 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.776384E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.125 83.171 83.192 qs_mol_dyn_low 1 2.0 0.015 0.096 82.703 82.727 qs_forces 11 3.9 0.002 0.007 82.494 82.496 qs_energies 11 4.9 0.005 0.031 79.620 79.638 scf_env_do_scf 11 5.9 0.001 0.001 70.752 70.754 scf_env_do_scf_inner_loop 99 6.5 0.004 0.018 65.097 65.098 dbcsr_multiply_generic 2055 12.4 0.108 0.112 52.164 52.358 qs_scf_new_mos 99 7.5 0.001 0.001 48.262 48.376 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.262 48.376 ot_scf_mini 99 9.5 0.002 0.003 45.846 45.926 multiply_cannon 2055 13.4 0.175 0.182 42.603 43.443 multiply_cannon_loop 2055 14.4 1.550 1.584 41.645 42.514 velocity_verlet 10 3.0 0.003 0.017 41.877 41.879 ot_mini 99 10.5 0.001 0.002 27.506 27.596 qs_ot_get_derivative 99 11.5 0.001 0.002 20.687 20.771 multiply_cannon_multrec 49320 15.4 12.164 12.814 17.161 18.000 rebuild_ks_matrix 110 8.3 0.001 0.001 14.426 14.508 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.021 14.426 14.507 mp_waitall_1 220248 16.4 11.584 12.734 11.584 12.734 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.651 12.714 multiply_cannon_sync_h2d 49320 15.4 10.005 10.702 10.005 10.702 qs_ot_get_p 110 10.4 0.001 0.001 9.673 9.762 multiply_cannon_metrocomm3 49320 15.4 0.078 0.084 7.062 8.383 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.193 7.700 apply_single 110 13.6 0.000 0.000 7.192 7.699 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.944 7.505 sum_up_and_integrate 110 10.3 0.036 0.043 7.014 7.035 integrate_v_rspace 110 11.3 0.002 0.003 6.977 7.006 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.756 6.802 init_scf_run 11 5.9 0.000 0.002 6.714 6.714 scf_env_initial_rho_setup 11 6.9 0.000 0.003 6.714 6.714 ot_diis_step 99 11.5 0.006 0.007 6.541 6.541 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.364 6.407 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.155 6.267 calculate_rho_elec 110 8.6 0.020 0.025 6.154 6.266 mp_sum_l 6514 12.8 5.303 6.104 5.303 6.104 init_scf_loop 11 6.9 0.001 0.002 5.627 5.629 cp_dbcsr_syevd 48 12.0 0.002 0.002 5.345 5.345 dbcsr_mm_accdrv_process 87628 16.1 2.064 2.150 4.876 5.158 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.876 4.877 cp_fm_redistribute_end 48 14.0 4.256 4.852 4.260 4.853 cp_fm_diag_elpa_base 48 14.0 0.587 4.713 0.590 4.741 make_m2s 4110 13.4 0.061 0.066 3.871 3.988 wfi_extrapolate 11 7.9 0.001 0.002 3.982 3.982 rs_pw_transfer 902 11.9 0.011 0.013 3.709 3.945 make_images 4110 14.4 0.177 0.192 3.775 3.895 calculate_dm_sparse 110 9.5 0.001 0.001 3.782 3.888 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.646 3.623 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.543 3.547 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.407 3.458 prepare_preconditioner 11 7.9 0.000 0.000 3.434 3.448 make_preconditioner 11 8.9 0.000 0.001 3.434 3.448 density_rs2pw 110 9.6 0.004 0.004 3.193 3.418 grid_integrate_task_list 110 12.3 3.242 3.407 3.242 3.407 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.201 3.245 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.187 3.223 pw_transfer 1331 11.6 0.053 0.062 2.822 2.882 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.735 2.798 calculate_first_density_matrix 1 7.0 0.001 0.003 2.642 2.649 mp_alltoall_d11v 2046 13.8 2.184 2.635 2.184 2.635 potential_pw2rs 110 12.3 0.006 0.007 2.599 2.627 jit_kernel_multiply 13 15.9 2.531 2.544 2.531 2.544 fft_wrap_pw1pw2_140 451 13.1 0.170 0.191 2.308 2.371 fft3d_ps 1111 14.6 0.753 0.840 2.272 2.322 acc_transpose_blocks 49320 15.4 0.223 0.231 2.151 2.226 grid_collocate_task_list 110 9.6 2.090 2.209 2.090 2.209 mp_waitany 14300 13.8 1.844 2.127 1.844 2.127 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.915 1.934 mp_sum_d 3879 11.9 1.521 1.923 1.521 1.923 make_images_data 4110 15.4 0.042 0.045 1.767 1.902 cp_fm_cholesky_invert 11 10.9 1.859 1.863 1.859 1.863 hybrid_alltoall_any 4261 16.3 0.081 0.483 1.541 1.823 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.649 1.668 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.192000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.090909, yerr=2.609582 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.980224E+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 2629382. 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 0.017 0.032 68.147 68.150 qs_mol_dyn_low 1 2.0 0.003 0.003 67.858 67.869 qs_forces 11 3.9 0.002 0.003 67.791 67.792 qs_energies 11 4.9 0.001 0.001 64.501 64.505 scf_env_do_scf 11 5.9 0.001 0.001 56.068 56.072 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.412 48.413 dbcsr_multiply_generic 2055 12.4 0.114 0.120 37.700 37.857 velocity_verlet 10 3.0 0.002 0.002 35.977 35.978 qs_scf_new_mos 99 7.5 0.001 0.001 32.627 32.772 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.627 32.772 multiply_cannon 2055 13.4 0.223 0.243 31.057 32.044 ot_scf_mini 99 9.5 0.003 0.003 30.967 31.102 multiply_cannon_loop 2055 14.4 0.925 0.955 29.737 30.556 ot_mini 99 10.5 0.001 0.001 18.259 18.394 multiply_cannon_multrec 24660 15.4 7.641 9.392 13.806 15.709 rebuild_ks_matrix 110 8.3 0.000 0.001 13.602 13.711 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.602 13.710 qs_ot_get_derivative 99 11.5 0.001 0.001 12.411 12.543 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.997 12.088 mp_waitall_1 176588 16.5 7.706 10.389 7.706 10.389 multiply_cannon_sync_h2d 24660 15.4 7.089 8.084 7.089 8.084 multiply_cannon_metrocomm3 24660 15.4 0.070 0.072 5.215 7.944 init_scf_loop 11 6.9 0.000 0.000 7.621 7.622 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.581 7.353 apply_single 110 13.6 0.000 0.001 6.581 7.353 sum_up_and_integrate 110 10.3 0.053 0.059 6.504 6.515 integrate_v_rspace 110 11.3 0.002 0.002 6.451 6.464 dbcsr_mm_accdrv_process 52282 16.1 4.614 5.357 6.005 6.257 qs_ot_get_p 110 10.4 0.001 0.001 6.047 6.217 init_scf_run 11 5.9 0.000 0.001 6.084 6.085 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.084 6.085 ot_diis_step 99 11.5 0.010 0.010 5.800 5.800 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.715 5.730 calculate_rho_elec 110 8.6 0.039 0.047 5.714 5.729 prepare_preconditioner 11 7.9 0.000 0.000 5.604 5.625 make_preconditioner 11 8.9 0.000 0.000 5.604 5.625 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.653 5.407 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.178 5.339 make_m2s 4110 13.4 0.057 0.060 4.212 4.673 make_images 4110 14.4 0.398 0.444 4.102 4.559 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.190 4.210 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.757 3.757 wfi_extrapolate 11 7.9 0.001 0.001 3.515 3.515 pw_transfer 1331 11.6 0.065 0.071 3.281 3.418 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.175 3.311 grid_integrate_task_list 110 12.3 3.157 3.278 3.157 3.278 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.204 3.276 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.267 3.269 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.227 3.229 density_rs2pw 110 9.6 0.004 0.004 3.001 3.227 cp_fm_redistribute_end 48 14.0 2.415 3.205 2.417 3.205 cp_fm_diag_elpa_base 48 14.0 0.754 3.068 0.785 3.149 rs_pw_transfer 902 11.9 0.012 0.013 2.880 3.045 calculate_dm_sparse 110 9.5 0.001 0.001 2.960 2.989 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.920 2.967 make_images_data 4110 15.4 0.046 0.050 2.377 2.873 hybrid_alltoall_any 4261 16.3 0.101 0.442 2.073 2.818 fft_wrap_pw1pw2_140 451 13.1 0.201 0.218 2.674 2.807 fft3d_ps 1111 14.6 1.073 1.265 2.531 2.652 cp_fm_cholesky_invert 11 10.9 2.630 2.637 2.630 2.637 calculate_first_density_matrix 1 7.0 0.000 0.001 2.484 2.487 mp_sum_l 6514 12.8 1.829 2.486 1.829 2.486 potential_pw2rs 110 12.3 0.008 0.008 2.362 2.376 jit_kernel_multiply 12 16.3 1.043 2.287 1.043 2.287 grid_collocate_task_list 110 9.6 2.119 2.278 2.119 2.278 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.956 1.979 mp_alltoall_d11v 2046 13.8 1.774 1.954 1.774 1.954 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.828 1.829 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.768 1.782 mp_allgather_i34 2055 14.4 0.649 1.720 0.649 1.720 multiply_cannon_metrocomm4 22605 15.4 0.072 0.076 0.762 1.706 mp_irecv_dv 57340 16.2 0.640 1.589 0.640 1.589 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.532 1.542 acc_transpose_blocks 24660 15.4 0.109 0.112 1.515 1.540 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.367 1.473 dbcsr_complete_redistribute 325 12.2 0.245 0.293 1.145 1.414 cp_fm_cholesky_decompose 22 10.9 1.359 1.367 1.359 1.367 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.150000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.181818, yerr=7.837186 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 659.738624E+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 0.031 0.070 59.642 59.643 qs_mol_dyn_low 1 2.0 0.003 0.004 59.299 59.309 qs_forces 11 3.9 0.002 0.003 59.234 59.235 qs_energies 11 4.9 0.002 0.004 56.029 56.033 scf_env_do_scf 11 5.9 0.001 0.001 48.093 48.094 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.362 39.366 velocity_verlet 10 3.0 0.003 0.006 32.461 32.462 dbcsr_multiply_generic 2055 12.4 0.109 0.116 28.612 28.869 qs_scf_new_mos 99 7.5 0.001 0.002 24.964 25.050 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.963 25.049 ot_scf_mini 99 9.5 0.003 0.004 23.746 23.855 multiply_cannon 2055 13.4 0.212 0.221 22.238 23.489 multiply_cannon_loop 2055 14.4 0.614 0.631 21.046 22.216 ot_mini 99 10.5 0.001 0.001 13.676 13.786 rebuild_ks_matrix 110 8.3 0.000 0.000 12.201 12.346 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.200 12.346 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.739 10.867 multiply_cannon_multrec 16440 15.4 3.746 4.761 9.580 10.595 mp_waitall_1 139946 16.5 7.302 10.027 7.302 10.027 qs_ot_get_derivative 99 11.5 0.001 0.001 9.142 9.247 init_scf_loop 11 6.9 0.001 0.002 8.695 8.707 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.612 7.326 prepare_preconditioner 11 7.9 0.000 0.000 6.885 6.907 make_preconditioner 11 8.9 0.001 0.012 6.885 6.907 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.195 6.569 sum_up_and_integrate 110 10.3 0.061 0.062 6.392 6.413 integrate_v_rspace 110 11.3 0.002 0.002 6.331 6.352 dbcsr_mm_accdrv_process 34862 16.1 4.542 5.299 5.690 5.875 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.077 5.507 apply_single 110 13.6 0.000 0.000 5.077 5.507 init_scf_run 11 5.9 0.000 0.001 5.488 5.488 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.488 5.488 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.460 5.470 calculate_rho_elec 110 8.6 0.058 0.058 5.460 5.469 qs_ot_get_p 110 10.4 0.001 0.002 5.233 5.371 make_m2s 4110 13.4 0.050 0.052 4.205 4.572 ot_diis_step 99 11.5 0.010 0.011 4.500 4.500 make_images 4110 14.4 0.392 0.509 4.090 4.456 multiply_cannon_sync_h2d 16440 15.4 3.655 4.265 3.655 4.265 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.090 3.775 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.627 3.632 grid_integrate_task_list 110 12.3 3.197 3.380 3.197 3.380 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.289 3.289 pw_transfer 1331 11.6 0.064 0.071 3.186 3.198 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.080 3.094 wfi_extrapolate 11 7.9 0.001 0.001 2.971 2.971 density_rs2pw 110 9.6 0.004 0.004 2.741 2.970 make_images_data 4110 15.4 0.043 0.047 2.476 2.951 rs_pw_transfer 902 11.9 0.011 0.011 2.602 2.852 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.228 2.844 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.839 2.840 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.784 2.786 cp_fm_redistribute_end 48 14.0 1.739 2.762 1.741 2.762 cp_fm_cholesky_invert 11 10.9 2.723 2.728 2.723 2.728 cp_fm_diag_elpa_base 48 14.0 0.959 2.616 1.016 2.720 fft_wrap_pw1pw2_140 451 13.1 0.210 0.213 2.638 2.654 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.491 2.544 calculate_dm_sparse 110 9.5 0.001 0.001 2.487 2.521 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.916 2.519 calculate_first_density_matrix 1 7.0 0.000 0.000 2.429 2.430 fft3d_ps 1111 14.6 1.063 1.072 2.396 2.409 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.328 2.399 mp_irecv_dv 48980 15.7 0.846 2.390 0.846 2.390 grid_collocate_task_list 110 9.6 2.176 2.346 2.176 2.346 potential_pw2rs 110 12.3 0.011 0.011 2.213 2.223 mp_sum_l 6514 12.8 1.579 2.169 1.579 2.169 mp_alltoall_d11v 2046 13.8 1.790 2.043 1.790 2.043 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.011 2.012 dbcsr_complete_redistribute 325 12.2 0.331 0.379 1.484 1.952 cp_fm_upper_to_full 70 13.6 1.384 1.824 1.384 1.824 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.662 1.679 mp_allgather_i34 2055 14.4 0.517 1.654 0.517 1.654 cp_fm_cholesky_decompose 22 10.9 1.614 1.631 1.614 1.631 jit_kernel_multiply 8 16.4 0.760 1.542 0.760 1.542 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.361 1.498 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.010 1.462 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.451 1.461 mp_waitany 17072 13.8 1.135 1.344 1.135 1.344 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.268 1.275 acc_transpose_blocks 16440 15.4 0.070 0.072 1.197 1.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.643000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.454545, yerr=8.261231 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 733.466624E+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 0.073 0.118 64.940 64.941 qs_mol_dyn_low 1 2.0 0.003 0.004 64.451 64.459 qs_forces 11 3.9 0.003 0.009 64.378 64.382 qs_energies 11 4.9 0.002 0.004 61.035 61.042 scf_env_do_scf 11 5.9 0.001 0.001 52.389 52.392 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.669 40.669 velocity_verlet 10 3.0 0.002 0.002 36.539 36.541 dbcsr_multiply_generic 2055 12.4 0.118 0.125 29.946 30.213 qs_scf_new_mos 99 7.5 0.001 0.001 26.397 26.493 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.396 26.492 ot_scf_mini 99 9.5 0.003 0.003 24.769 24.860 multiply_cannon 2055 13.4 0.245 0.271 23.024 24.276 multiply_cannon_loop 2055 14.4 0.885 0.901 21.505 22.155 ot_mini 99 10.5 0.001 0.001 14.305 14.413 multiply_cannon_multrec 24660 15.4 4.247 6.958 13.024 14.216 rebuild_ks_matrix 110 8.3 0.000 0.000 11.846 11.951 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.846 11.950 init_scf_loop 11 6.9 0.001 0.006 11.675 11.676 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.488 10.580 qs_ot_get_derivative 99 11.5 0.001 0.001 10.115 10.210 prepare_preconditioner 11 7.9 0.000 0.000 9.941 9.954 make_preconditioner 11 8.9 0.000 0.001 9.941 9.954 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.165 9.614 dbcsr_mm_accdrv_process 52304 16.0 7.217 8.759 8.631 9.574 mp_waitall_1 121746 16.5 4.387 6.426 4.387 6.426 sum_up_and_integrate 110 10.3 0.067 0.070 6.269 6.283 integrate_v_rspace 110 11.3 0.002 0.003 6.202 6.217 init_scf_run 11 5.9 0.000 0.001 5.843 5.843 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.842 5.843 make_m2s 4110 13.4 0.060 0.062 5.324 5.754 make_images 4110 14.4 0.574 0.697 5.182 5.608 qs_ot_get_p 110 10.4 0.001 0.001 5.469 5.600 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.565 5.574 calculate_rho_elec 110 8.6 0.077 0.081 5.565 5.573 cp_fm_upper_to_full 70 13.8 3.245 4.621 3.245 4.621 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.049 4.162 apply_single 110 13.6 0.000 0.000 4.049 4.162 ot_diis_step 99 11.5 0.011 0.011 4.148 4.148 dbcsr_complete_redistribute 325 12.2 0.426 0.485 2.697 3.825 qs_ot_p2m_diag 48 11.0 0.054 0.064 3.711 3.725 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.565 3.433 grid_integrate_task_list 110 12.3 3.268 3.422 3.268 3.422 multiply_cannon_sync_h2d 24660 15.4 3.184 3.323 3.184 3.323 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.270 3.311 calculate_dm_sparse 110 9.5 0.001 0.001 3.257 3.280 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.146 3.259 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.235 3.235 pw_transfer 1331 11.6 0.064 0.071 3.203 3.229 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.098 3.126 make_images_data 4110 15.4 0.046 0.050 2.647 3.112 hybrid_alltoall_any 4261 16.3 0.119 0.457 2.309 3.069 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.998 3.050 wfi_extrapolate 11 7.9 0.001 0.001 2.953 2.954 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.767 2.867 density_rs2pw 110 9.6 0.004 0.004 2.716 2.856 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.844 2.845 calculate_first_density_matrix 1 7.0 0.001 0.004 2.803 2.806 mp_alltoall_i22 605 13.7 1.643 2.800 1.643 2.800 cp_fm_cholesky_invert 11 10.9 2.775 2.783 2.775 2.783 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.704 2.706 cp_fm_redistribute_end 48 14.0 1.353 2.677 1.354 2.678 fft_wrap_pw1pw2_140 451 13.1 0.202 0.214 2.635 2.665 cp_fm_diag_elpa_base 48 14.0 1.243 2.541 1.320 2.649 rs_pw_transfer 902 11.9 0.010 0.011 2.417 2.581 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.465 2.495 fft3d_ps 1111 14.6 1.066 1.096 2.401 2.416 grid_collocate_task_list 110 9.6 2.220 2.378 2.220 2.378 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 2.314 2.318 jit_kernel_multiply 10 15.7 1.085 2.141 1.085 2.141 potential_pw2rs 110 12.3 0.012 0.013 2.061 2.072 mp_alltoall_d11v 2046 13.8 1.822 1.999 1.822 1.999 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.865 1.878 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.696 1.730 cp_fm_cholesky_decompose 22 10.9 1.672 1.704 1.672 1.704 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.595 1.697 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.603 1.614 mp_allgather_i34 2055 14.4 0.619 1.610 0.619 1.610 acc_transpose_blocks 24660 15.4 0.105 0.110 1.493 1.517 mp_sum_l 6514 12.8 0.923 1.515 0.923 1.515 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.845 1.512 mp_irecv_dv 62702 16.1 0.746 1.437 0.746 1.437 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.262 1.349 mp_waitany 13376 13.8 1.074 1.315 1.074 1.315 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.941000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.545455, yerr=11.742414 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 832.962560E+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 0.014 0.032 54.551 54.552 qs_mol_dyn_low 1 2.0 0.003 0.003 54.264 54.273 qs_forces 11 3.9 0.002 0.003 54.190 54.194 qs_energies 11 4.9 0.001 0.002 50.596 50.602 scf_env_do_scf 11 5.9 0.000 0.001 42.119 42.119 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 34.421 34.423 velocity_verlet 10 3.0 0.006 0.011 30.414 30.417 dbcsr_multiply_generic 2055 12.4 0.105 0.107 23.151 23.257 qs_scf_new_mos 99 7.5 0.001 0.001 20.419 20.480 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.418 20.480 ot_scf_mini 99 9.5 0.002 0.002 19.179 19.237 multiply_cannon 2055 13.4 0.247 0.259 17.725 18.994 multiply_cannon_loop 2055 14.4 0.320 0.332 16.372 16.587 rebuild_ks_matrix 110 8.3 0.000 0.000 11.407 11.441 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.407 11.440 ot_mini 99 10.5 0.001 0.001 10.438 10.492 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.159 10.189 multiply_cannon_multrec 8220 15.4 3.279 4.574 7.738 8.889 mp_waitall_1 103326 16.6 6.102 7.911 6.102 7.911 init_scf_loop 11 6.9 0.000 0.000 7.650 7.652 qs_ot_get_derivative 99 11.5 0.001 0.001 6.613 6.670 sum_up_and_integrate 110 10.3 0.080 0.081 6.141 6.155 integrate_v_rspace 110 11.3 0.003 0.003 6.060 6.073 prepare_preconditioner 11 7.9 0.000 0.000 6.027 6.035 make_preconditioner 11 8.9 0.000 0.000 6.026 6.035 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.600 5.671 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.557 5.571 calculate_rho_elec 110 8.6 0.115 0.116 5.556 5.570 dbcsr_mm_accdrv_process 17442 15.9 2.974 4.164 4.328 5.331 init_scf_run 11 5.9 0.000 0.001 5.331 5.331 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.330 5.331 qs_ot_get_p 110 10.4 0.001 0.001 4.798 4.842 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.107 4.622 make_m2s 4110 13.4 0.039 0.040 4.186 4.454 make_images 4110 14.4 0.635 0.688 4.055 4.321 ot_diis_step 99 11.5 0.012 0.012 3.805 3.805 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.721 3.757 apply_single 110 13.6 0.000 0.000 3.720 3.757 grid_integrate_task_list 110 12.3 3.369 3.498 3.369 3.498 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.480 3.483 pw_transfer 1331 11.6 0.064 0.070 3.209 3.230 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.163 3.164 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.103 3.126 multiply_cannon_sync_h2d 8220 15.4 2.902 3.032 2.902 3.032 cp_fm_cholesky_invert 11 10.9 2.927 2.930 2.927 2.930 make_images_data 4110 15.4 0.038 0.043 2.398 2.824 density_rs2pw 110 9.6 0.004 0.004 2.608 2.719 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 2.696 2.699 fft_wrap_pw1pw2_140 451 13.1 0.213 0.216 2.667 2.695 wfi_extrapolate 11 7.9 0.001 0.001 2.692 2.692 hybrid_alltoall_any 4261 16.3 0.200 0.862 2.318 2.689 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.656 2.656 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.645 2.646 calculate_dm_sparse 110 9.5 0.001 0.001 2.594 2.634 cp_fm_redistribute_end 48 14.0 0.674 2.630 0.677 2.630 cp_fm_diag_elpa_base 48 14.0 1.768 2.446 1.945 2.599 calculate_first_density_matrix 1 7.0 0.000 0.000 2.552 2.553 grid_collocate_task_list 110 9.6 2.333 2.463 2.333 2.463 fft3d_ps 1111 14.6 1.115 1.160 2.361 2.385 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.270 2.294 rs_pw_transfer 902 11.9 0.010 0.011 2.139 2.283 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.769 1.988 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.941 1.975 jit_kernel_multiply 10 15.7 1.047 1.969 1.047 1.969 potential_pw2rs 110 12.3 0.015 0.015 1.884 1.888 mp_alltoall_d11v 2046 13.8 1.635 1.856 1.635 1.856 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.813 1.838 cp_fm_cholesky_decompose 22 10.9 1.648 1.662 1.648 1.662 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.519 1.653 mp_allgather_i34 2055 14.4 0.541 1.642 0.541 1.642 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.578 1.583 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.555 1.565 dbcsr_complete_redistribute 325 12.2 0.580 0.597 1.463 1.548 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.480 1.370 qs_create_task_list 11 7.9 0.009 0.010 1.232 1.332 mp_irecv_dv 24056 15.7 0.456 1.327 0.456 1.327 generate_qs_task_list 11 8.9 0.378 0.447 1.222 1.323 mp_waitany 9240 13.8 1.054 1.217 1.054 1.217 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.137 1.173 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 0.763 1.130 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.552000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=779.727273, yerr=14.391228 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 1.400320E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.042 85.487 85.487 qs_mol_dyn_low 1 2.0 0.003 0.003 85.180 85.189 qs_forces 11 3.9 0.002 0.002 85.102 85.103 qs_energies 11 4.9 0.001 0.002 81.035 81.036 scf_env_do_scf 11 5.9 0.001 0.001 71.062 71.062 velocity_verlet 10 3.0 0.016 0.018 54.977 54.983 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.526 42.528 dbcsr_multiply_generic 2055 12.4 0.120 0.122 28.695 28.856 init_scf_loop 11 6.9 0.000 0.000 28.464 28.467 prepare_preconditioner 11 7.9 0.000 0.000 26.499 26.511 make_preconditioner 11 8.9 0.000 0.000 26.499 26.510 qs_scf_new_mos 99 7.5 0.001 0.001 26.208 26.298 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.207 26.297 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.769 25.973 ot_scf_mini 99 9.5 0.002 0.002 24.454 24.528 multiply_cannon 2055 13.4 0.342 0.356 21.586 22.295 multiply_cannon_loop 2055 14.4 0.339 0.342 19.747 20.109 cp_fm_upper_to_full 70 14.2 12.748 18.198 12.748 18.198 ot_mini 99 10.5 0.001 0.001 13.686 13.762 rebuild_ks_matrix 110 8.3 0.001 0.001 13.144 13.238 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.144 13.238 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.950 12.036 dbcsr_complete_redistribute 325 12.2 1.026 1.051 7.296 10.447 multiply_cannon_multrec 8220 15.4 4.423 4.650 9.565 9.704 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.285 9.425 qs_ot_get_derivative 99 11.5 0.001 0.001 9.016 9.089 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.714 8.817 mp_waitall_1 84994 16.7 7.589 8.723 7.589 8.723 mp_alltoall_i22 605 13.7 5.361 8.533 5.361 8.533 sum_up_and_integrate 110 10.3 0.151 0.153 6.613 6.629 integrate_v_rspace 110 11.3 0.003 0.003 6.462 6.478 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.413 6.450 calculate_rho_elec 110 8.6 0.227 0.227 6.413 6.450 make_m2s 4110 13.4 0.043 0.044 5.282 5.835 qs_ot_get_p 110 10.4 0.001 0.001 5.602 5.697 init_scf_run 11 5.9 0.000 0.001 5.685 5.686 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.685 5.685 make_images 4110 14.4 0.874 0.925 5.093 5.645 cp_fm_cholesky_invert 11 10.9 5.447 5.451 5.447 5.451 dbcsr_mm_accdrv_process 11614 15.7 3.195 3.635 5.001 5.287 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.740 5.279 apply_single 110 13.6 0.000 0.000 4.740 5.279 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.794 5.166 ot_diis_step 99 11.5 0.015 0.016 4.650 4.651 qs_ot_p2m_diag 48 11.0 0.150 0.155 4.001 4.007 multiply_cannon_sync_h2d 8220 15.4 3.953 3.957 3.953 3.957 pw_transfer 1331 11.6 0.073 0.073 3.747 3.756 grid_integrate_task_list 110 12.3 3.647 3.702 3.647 3.702 hybrid_alltoall_any 4261 16.3 0.255 0.550 2.914 3.670 qs_energies_init_hamiltonians 11 5.9 0.025 0.054 3.650 3.670 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.631 3.641 make_images_data 4110 15.4 0.042 0.044 2.911 3.579 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.554 3.555 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.867 3.334 wfi_extrapolate 11 7.9 0.001 0.001 3.239 3.239 calculate_dm_sparse 110 9.5 0.001 0.001 3.182 3.207 fft_wrap_pw1pw2_140 451 13.1 0.216 0.217 3.148 3.157 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.958 2.958 cp_fm_diag_elpa_base 48 14.0 2.429 2.621 2.956 2.957 density_rs2pw 110 9.6 0.004 0.004 2.915 2.932 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.887 2.893 fft3d_ps 1111 14.6 1.263 1.270 2.842 2.853 grid_collocate_task_list 110 9.6 2.620 2.645 2.620 2.645 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.396 2.439 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.371 2.401 calculate_first_density_matrix 1 7.0 0.000 0.000 2.346 2.347 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.162 2.213 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.086 2.173 rs_pw_transfer 902 11.9 0.010 0.011 2.085 2.125 mp_alltoall_d11v 2046 13.8 2.049 2.100 2.049 2.100 cp_fm_cholesky_decompose 22 10.9 2.047 2.074 2.047 2.074 potential_pw2rs 110 12.3 0.021 0.021 2.060 2.069 qs_create_task_list 11 7.9 0.001 0.001 1.898 1.942 generate_qs_task_list 11 8.9 0.738 0.791 1.898 1.942 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.771 1.814 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.800 1.810 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.725 1.738 jit_kernel_multiply 10 15.4 1.606 1.731 1.606 1.731 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.487000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1252.636364, yerr=69.302070 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.449280E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 56898. MP_Allreduce 11228 786. MP_Sync 170 MP_Alltoall 2226 2529110. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.033 202.070 202.072 qs_mol_dyn_low 1 2.0 0.003 0.003 201.661 201.674 qs_forces 11 3.9 0.003 0.005 201.575 201.576 qs_energies 11 4.9 0.001 0.003 196.086 196.098 scf_env_do_scf 11 5.9 0.001 0.001 179.508 179.512 scf_env_do_scf_inner_loop 117 6.6 0.002 0.008 158.978 158.980 dbcsr_multiply_generic 2507 12.6 0.178 0.183 123.822 124.392 velocity_verlet 10 3.0 0.001 0.002 121.787 121.788 qs_scf_new_mos 117 7.6 0.001 0.001 120.338 120.526 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.337 120.525 ot_scf_mini 117 9.6 0.003 0.003 113.797 114.004 multiply_cannon 2507 13.6 0.253 0.276 100.631 102.281 multiply_cannon_loop 2507 14.6 2.120 2.176 98.408 99.971 ot_mini 117 10.6 0.001 0.001 65.469 65.681 multiply_cannon_multrec 60168 15.6 33.239 34.736 41.680 43.199 qs_ot_get_derivative 117 11.6 0.001 0.001 40.593 40.803 rebuild_ks_matrix 128 8.3 0.001 0.001 33.162 33.398 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.161 33.397 mp_waitall_1 267128 16.5 27.995 31.340 27.995 31.340 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.839 30.027 multiply_cannon_sync_h2d 60168 15.6 27.299 28.653 27.299 28.653 qs_ot_get_p 128 10.4 0.001 0.001 26.512 26.728 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.338 25.113 apply_single 128 13.6 0.001 0.001 24.337 25.113 ot_diis_step 117 11.6 0.008 0.008 24.488 24.490 init_scf_loop 11 6.9 0.000 0.000 20.454 20.455 qs_ot_p2m_diag 83 11.4 0.077 0.091 19.844 19.944 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.859 19.026 multiply_cannon_metrocomm3 60168 15.6 0.114 0.120 15.560 18.053 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.289 17.291 prepare_preconditioner 11 7.9 0.000 0.000 15.868 15.910 make_preconditioner 11 8.9 0.000 0.000 15.868 15.910 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.093 15.268 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.447 14.453 cp_fm_redistribute_end 83 14.4 11.423 14.377 11.435 14.379 make_m2s 5014 13.6 0.105 0.113 13.833 14.210 cp_fm_diag_elpa_base 83 14.4 2.902 14.020 2.933 14.134 make_images 5014 14.6 0.400 0.418 13.651 14.044 sum_up_and_integrate 128 10.3 0.089 0.106 13.919 13.935 integrate_v_rspace 128 11.3 0.003 0.004 13.830 13.848 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.637 12.751 calculate_rho_elec 128 8.7 0.045 0.063 12.636 12.750 init_scf_run 11 5.9 0.000 0.001 12.397 12.398 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.397 12.398 mp_sum_l 7870 13.0 8.099 9.752 8.099 9.752 wfi_extrapolate 11 7.9 0.001 0.001 9.033 9.033 cp_fm_cholesky_invert 11 10.9 8.984 8.991 8.984 8.991 dbcsr_mm_accdrv_process 124484 16.2 3.311 3.443 8.004 8.561 calculate_dm_sparse 128 9.5 0.001 0.001 8.331 8.405 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.821 7.928 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.746 7.856 multiply_cannon_metrocomm1 60168 15.6 0.088 0.092 5.840 7.752 make_images_data 5014 15.6 0.066 0.071 6.809 7.687 grid_integrate_task_list 128 12.3 7.103 7.539 7.103 7.539 hybrid_alltoall_any 5200 16.5 0.290 2.263 5.944 7.101 pw_transfer 1547 11.6 0.074 0.103 6.799 7.079 density_rs2pw 128 9.7 0.006 0.007 6.435 6.964 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.596 6.845 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.831 6.840 rs_pw_transfer 1046 11.9 0.016 0.019 5.639 6.226 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.952 6.035 fft_wrap_pw1pw2_140 523 13.2 0.453 0.535 5.686 5.868 mp_alltoall_d11v 2415 14.1 4.194 5.645 4.194 5.645 fft3d_ps 1291 14.7 2.093 2.570 5.385 5.580 grid_collocate_task_list 128 9.7 4.730 5.218 4.730 5.218 cp_fm_cholesky_decompose 22 10.9 4.690 4.705 4.690 4.705 potential_pw2rs 128 12.3 0.009 0.010 4.418 4.440 mp_sum_d 4455 12.2 3.557 4.129 3.557 4.129 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.072000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.636364, yerr=7.163959 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 826.859520E+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 4549176. 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 0.034 0.051 189.894 189.895 qs_mol_dyn_low 1 2.0 0.003 0.003 189.127 189.442 qs_forces 11 3.9 0.003 0.003 189.008 189.009 qs_energies 11 4.9 0.001 0.002 182.316 182.326 scf_env_do_scf 11 5.9 0.001 0.001 165.443 165.453 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.415 132.418 velocity_verlet 10 3.0 0.010 0.040 119.092 119.094 dbcsr_multiply_generic 2507 12.6 0.186 0.193 97.933 99.112 qs_scf_new_mos 117 7.6 0.001 0.001 93.952 94.590 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.951 94.590 ot_scf_mini 117 9.6 0.004 0.004 89.151 89.870 multiply_cannon 2507 13.6 0.481 0.532 77.899 82.096 multiply_cannon_loop 2507 14.6 1.248 1.284 74.710 77.231 ot_mini 117 10.6 0.001 0.001 49.853 50.477 mp_waitall_1 214728 16.6 24.970 38.797 24.970 38.797 multiply_cannon_multrec 30084 15.6 21.717 25.987 31.984 36.482 rebuild_ks_matrix 128 8.3 0.001 0.001 32.624 33.120 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 32.623 33.119 init_scf_loop 11 6.9 0.000 0.000 32.933 32.934 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.402 29.867 multiply_cannon_metrocomm3 30084 15.6 0.094 0.100 16.156 28.891 prepare_preconditioner 11 7.9 0.000 0.000 28.578 28.634 make_preconditioner 11 8.9 0.000 0.000 28.578 28.634 qs_ot_get_derivative 117 11.6 0.001 0.002 27.749 28.451 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.266 27.792 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.144 23.305 apply_single 128 13.6 0.001 0.001 22.144 23.304 ot_diis_step 117 11.6 0.014 0.015 21.929 21.931 qs_ot_get_p 128 10.4 0.001 0.001 21.165 21.867 multiply_cannon_sync_h2d 30084 15.6 19.002 21.338 19.002 21.338 cp_fm_cholesky_invert 11 10.9 16.755 16.769 16.755 16.769 qs_ot_p2m_diag 83 11.4 0.187 0.215 16.400 16.435 make_m2s 5014 13.6 0.090 0.096 14.315 15.764 make_images 5014 14.6 1.153 1.338 14.105 15.553 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.252 15.254 sum_up_and_integrate 128 10.3 0.116 0.133 14.300 14.326 integrate_v_rspace 128 11.3 0.003 0.003 14.184 14.214 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.895 12.923 calculate_rho_elec 128 8.7 0.087 0.105 12.894 12.922 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.168 12.182 init_scf_run 11 5.9 0.000 0.001 12.136 12.137 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.136 12.137 cp_fm_redistribute_end 83 14.4 7.106 12.109 7.116 12.111 cp_fm_diag_elpa_base 83 14.4 4.755 11.593 4.971 11.959 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.920 11.428 multiply_cannon_metrocomm4 27577 15.6 0.094 0.109 3.824 10.688 make_images_data 5014 15.6 0.064 0.071 8.724 10.515 dbcsr_mm_accdrv_process 62242 16.2 4.604 5.439 9.731 10.322 mp_irecv_dv 69486 16.3 3.632 10.298 3.632 10.298 hybrid_alltoall_any 5200 16.5 0.341 1.504 7.573 9.864 wfi_extrapolate 11 7.9 0.001 0.001 8.311 8.311 pw_transfer 1547 11.6 0.084 0.102 7.751 7.811 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.527 7.578 grid_integrate_task_list 128 12.3 7.156 7.534 7.156 7.534 density_rs2pw 128 9.7 0.006 0.007 6.690 7.168 cp_fm_cholesky_decompose 22 10.9 6.938 7.015 6.938 7.015 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.221 6.988 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.737 6.746 calculate_dm_sparse 128 9.5 0.001 0.001 6.573 6.722 fft_wrap_pw1pw2_140 523 13.2 0.470 0.517 6.583 6.634 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.867 6.045 rs_pw_transfer 1046 11.9 0.014 0.016 5.520 5.990 fft3d_ps 1291 14.7 2.772 2.920 5.898 5.936 mp_sum_l 7870 13.0 3.945 5.791 3.945 5.791 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.343 5.417 grid_collocate_task_list 128 9.7 4.906 5.300 4.906 5.300 mp_allgather_i34 2507 14.6 1.764 4.964 1.764 4.964 potential_pw2rs 128 12.3 0.015 0.018 4.770 4.791 mp_alltoall_d11v 2415 14.1 4.161 4.791 4.161 4.791 dbcsr_complete_redistribute 395 12.7 0.769 0.851 3.135 3.977 mp_sum_d 4455 12.2 2.633 3.966 2.633 3.966 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.895000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.000000, yerr=3.162278 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 941.604864E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+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 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890820720 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4127 56629. MP_Allreduce 11356 981. MP_Sync 172 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_comm_split 84 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.110 176.771 176.773 qs_mol_dyn_low 1 2.0 0.003 0.004 176.236 176.250 qs_forces 11 3.9 0.003 0.005 176.135 176.144 qs_energies 11 4.9 0.002 0.008 169.543 169.551 scf_env_do_scf 11 5.9 0.002 0.011 154.097 154.098 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.784 118.785 velocity_verlet 10 3.0 0.008 0.009 113.837 113.839 dbcsr_multiply_generic 2529 12.6 0.184 0.188 82.527 83.469 qs_scf_new_mos 118 7.6 0.001 0.001 81.860 82.175 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.859 82.174 ot_scf_mini 118 9.6 0.004 0.005 77.678 78.033 multiply_cannon 2529 13.6 0.504 0.523 62.318 67.021 multiply_cannon_loop 2529 14.6 0.860 0.887 59.219 61.637 ot_mini 118 10.6 0.001 0.001 43.070 43.432 init_scf_loop 11 6.9 0.001 0.004 35.201 35.205 mp_waitall_1 172006 16.6 25.973 35.152 25.973 35.152 prepare_preconditioner 11 7.9 0.000 0.000 31.164 31.215 make_preconditioner 11 8.9 0.000 0.002 31.164 31.215 rebuild_ks_matrix 129 8.3 0.001 0.001 30.510 30.926 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.020 30.510 30.925 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.728 30.149 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.488 27.869 multiply_cannon_metrocomm3 20232 15.6 0.061 0.064 15.806 25.102 multiply_cannon_multrec 20232 15.6 13.407 16.214 22.074 24.874 qs_ot_get_derivative 118 11.6 0.002 0.002 22.923 23.279 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.251 21.282 apply_single 129 13.6 0.001 0.001 20.251 21.282 qs_ot_get_p 129 10.4 0.001 0.002 19.761 20.231 ot_diis_step 118 11.6 0.018 0.018 20.042 20.042 make_m2s 5058 13.6 0.082 0.088 15.204 16.090 multiply_cannon_sync_h2d 20232 15.6 14.335 15.871 14.335 15.871 make_images 5058 14.6 1.189 1.275 14.969 15.850 qs_ot_p2m_diag 84 11.4 0.268 0.275 15.523 15.536 cp_fm_cholesky_invert 11 10.9 14.587 14.596 14.587 14.596 cp_dbcsr_syevd 84 12.4 0.005 0.005 14.488 14.490 sum_up_and_integrate 129 10.3 0.133 0.146 14.348 14.391 integrate_v_rspace 129 11.3 0.003 0.004 14.214 14.254 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.097 13.130 calculate_rho_elec 129 8.7 0.133 0.147 13.096 13.130 cp_fm_diag_elpa 84 13.4 0.000 0.001 11.318 11.318 cp_fm_redistribute_end 84 14.4 4.277 11.254 4.293 11.258 cp_fm_diag_elpa_base 84 14.4 6.528 10.662 6.942 11.127 make_images_data 5058 15.6 0.061 0.067 9.510 10.833 init_scf_run 11 5.9 0.000 0.001 10.396 10.397 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.396 10.397 hybrid_alltoall_any 5245 16.5 0.435 1.998 8.187 9.930 multiply_cannon_metrocomm4 17703 15.6 0.062 0.073 3.545 9.535 mp_irecv_dv 50659 16.2 3.422 9.279 3.422 9.279 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.029 9.277 dbcsr_mm_accdrv_process 41846 16.2 4.420 5.116 8.122 8.259 pw_transfer 1559 11.6 0.084 0.103 7.918 8.031 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.694 7.813 grid_integrate_task_list 129 12.3 7.418 7.773 7.418 7.773 cp_fm_upper_to_full 106 14.5 5.693 7.469 5.693 7.469 cp_fm_cholesky_decompose 22 10.9 7.393 7.430 7.393 7.430 wfi_extrapolate 11 7.9 0.001 0.001 7.412 7.412 density_rs2pw 129 9.7 0.006 0.006 6.539 6.949 fft_wrap_pw1pw2_140 527 13.2 0.483 0.538 6.762 6.882 dbcsr_complete_redistribute 397 12.7 1.168 1.200 4.692 6.441 fft3d_ps 1301 14.7 2.715 2.932 5.951 6.024 calculate_dm_sparse 129 9.5 0.001 0.002 5.785 5.924 rs_pw_transfer 1054 12.0 0.014 0.014 5.120 5.603 grid_collocate_task_list 129 9.7 5.109 5.493 5.109 5.493 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.448 5.454 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.543 5.242 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.484 5.235 mp_alltoall_d11v 2429 14.1 4.278 4.912 4.278 4.912 mp_allgather_i34 2529 14.6 1.613 4.867 1.613 4.867 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.547 4.674 potential_pw2rs 129 12.3 0.020 0.022 4.641 4.671 mp_sum_l 7936 13.1 3.227 4.643 3.227 4.643 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.416 4.141 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.084 4.118 mp_alltoall_i22 720 14.1 1.971 3.881 1.971 3.881 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.748 3.749 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.538 3.582 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.773000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=892.818182, yerr=11.336331 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.135395E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769793E+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 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921130560 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56813. MP_Allreduce 11321 1065. MP_Sync 170 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_comm_split 83 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 0.019 0.035 186.889 186.890 qs_mol_dyn_low 1 2.0 0.003 0.003 186.472 186.485 qs_forces 11 3.9 0.003 0.003 186.351 186.358 qs_energies 11 4.9 0.002 0.002 179.344 179.359 scf_env_do_scf 11 5.9 0.001 0.001 162.830 162.840 velocity_verlet 10 3.0 0.001 0.002 124.637 124.641 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 116.405 116.407 dbcsr_multiply_generic 2527 12.6 0.192 0.197 80.370 81.058 qs_scf_new_mos 118 7.6 0.001 0.001 80.496 80.792 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.495 80.791 ot_scf_mini 118 9.6 0.003 0.004 75.859 76.155 multiply_cannon 2527 13.6 0.562 0.600 55.306 58.674 multiply_cannon_loop 2527 14.6 1.191 1.213 51.266 52.911 init_scf_loop 11 6.9 0.000 0.000 46.301 46.303 ot_mini 118 10.6 0.001 0.001 42.658 42.942 prepare_preconditioner 11 7.9 0.000 0.000 42.220 42.245 make_preconditioner 11 8.9 0.000 0.000 42.220 42.245 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.924 40.815 multiply_cannon_multrec 30324 15.6 14.244 19.404 26.176 30.789 rebuild_ks_matrix 129 8.3 0.001 0.001 29.296 29.604 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 29.295 29.603 mp_waitall_1 149060 16.7 17.680 27.605 17.680 27.605 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.504 26.769 qs_ot_get_derivative 118 11.6 0.001 0.002 22.888 23.190 make_m2s 5054 13.6 0.097 0.100 20.727 21.674 make_images 5054 14.6 1.975 2.312 20.417 21.361 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.159 19.696 apply_single 129 13.6 0.001 0.001 19.158 19.696 ot_diis_step 118 11.6 0.017 0.018 19.644 19.645 qs_ot_get_p 129 10.4 0.001 0.001 19.133 19.436 cp_fm_cholesky_invert 11 10.9 16.283 16.292 16.283 16.292 cp_fm_upper_to_full 105 14.7 10.889 16.112 10.889 16.112 qs_ot_p2m_diag 83 11.4 0.342 0.390 14.912 14.963 multiply_cannon_metrocomm3 30324 15.6 0.047 0.049 6.491 14.801 sum_up_and_integrate 129 10.3 0.141 0.152 14.201 14.227 integrate_v_rspace 129 11.3 0.003 0.003 14.060 14.092 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.634 13.636 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.223 13.255 calculate_rho_elec 129 8.7 0.176 0.191 13.222 13.254 make_images_data 5054 15.6 0.064 0.068 11.298 13.184 multiply_cannon_sync_h2d 30324 15.6 11.897 13.007 11.897 13.007 dbcsr_complete_redistribute 395 12.7 1.510 1.628 9.045 12.701 dbcsr_mm_accdrv_process 62756 16.2 7.294 8.419 11.495 12.033 hybrid_alltoall_any 5240 16.5 0.530 2.222 10.044 11.946 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.656 11.326 init_scf_run 11 5.9 0.000 0.001 10.618 10.620 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.618 10.619 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.429 10.432 cp_fm_redistribute_end 83 14.4 1.802 10.364 1.816 10.369 cp_fm_diag_elpa_base 83 14.4 7.948 9.770 8.521 10.240 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.274 9.841 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.490 9.715 mp_alltoall_i22 718 14.1 5.490 9.245 5.490 9.245 pw_transfer 1559 11.6 0.084 0.096 7.899 7.982 grid_integrate_task_list 129 12.3 7.578 7.872 7.578 7.872 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.674 7.759 cp_fm_cholesky_decompose 22 10.9 7.610 7.691 7.610 7.691 wfi_extrapolate 11 7.9 0.001 0.001 7.570 7.570 multiply_cannon_metrocomm4 25270 15.6 0.076 0.087 2.764 7.094 fft_wrap_pw1pw2_140 527 13.2 0.486 0.494 6.782 6.896 mp_irecv_dv 76685 16.2 2.618 6.820 2.618 6.820 density_rs2pw 129 9.7 0.006 0.006 6.253 6.677 calculate_dm_sparse 129 9.5 0.001 0.001 6.298 6.370 fft3d_ps 1301 14.7 2.813 2.869 5.899 5.956 grid_collocate_task_list 129 9.7 5.242 5.713 5.242 5.713 mp_alltoall_d11v 2423 14.1 5.177 5.496 5.177 5.496 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.455 5.495 rs_pw_transfer 1054 12.0 0.013 0.015 4.576 4.982 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.514 4.606 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.369 4.445 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.428 4.431 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.310 4.374 potential_pw2rs 129 12.3 0.022 0.023 4.312 4.326 mp_allgather_i34 2527 14.6 2.132 3.900 2.132 3.900 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.890000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1063.909091, yerr=21.948098 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+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 6705502176 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 1.496838E+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 716108700816 ------------------------------------------------------------------------------- - - - 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 18828148. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.034 170.954 170.954 qs_mol_dyn_low 1 2.0 0.003 0.003 170.509 170.522 qs_forces 11 3.9 0.003 0.003 170.384 170.392 qs_energies 11 4.9 0.001 0.002 163.089 163.096 scf_env_do_scf 11 5.9 0.001 0.001 145.831 145.843 velocity_verlet 10 3.0 0.027 0.032 111.660 111.664 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 109.720 109.722 dbcsr_multiply_generic 2485 12.5 0.182 0.188 74.627 75.173 qs_scf_new_mos 116 7.6 0.001 0.001 74.471 74.550 qs_scf_loop_do_ot 116 8.6 0.001 0.001 74.470 74.550 ot_scf_mini 116 9.6 0.003 0.004 70.095 70.186 multiply_cannon 2485 13.5 0.580 0.609 54.685 59.486 multiply_cannon_loop 2485 14.5 0.440 0.452 50.120 51.248 ot_mini 116 10.6 0.001 0.001 39.760 39.859 init_scf_loop 11 6.9 0.000 0.000 35.953 35.955 mp_waitall_1 124680 16.7 26.466 34.100 26.466 34.100 prepare_preconditioner 11 7.9 0.000 0.000 32.083 32.113 make_preconditioner 11 8.9 0.000 0.000 32.083 32.113 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.968 30.219 rebuild_ks_matrix 127 8.3 0.001 0.001 28.337 28.472 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 28.336 28.471 qs_ks_update_qs_env 127 7.6 0.001 0.001 25.853 25.968 multiply_cannon_multrec 9940 15.5 10.343 14.548 17.841 21.975 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.783 20.163 qs_ot_get_derivative 116 11.6 0.002 0.002 19.865 19.955 ot_diis_step 116 11.6 0.019 0.020 19.818 19.819 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.445 19.756 apply_single 127 13.6 0.001 0.001 19.445 19.755 make_m2s 4970 13.5 0.066 0.071 16.307 18.547 cp_fm_cholesky_invert 11 10.9 18.441 18.447 18.441 18.447 make_images 4970 14.5 2.286 2.587 16.002 18.241 qs_ot_get_p 127 10.4 0.001 0.001 17.377 17.481 sum_up_and_integrate 127 10.3 0.180 0.190 13.856 13.903 integrate_v_rspace 127 11.3 0.003 0.004 13.676 13.731 qs_ot_p2m_diag 82 11.4 0.489 0.494 13.628 13.643 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.020 13.072 calculate_rho_elec 127 8.7 0.256 0.266 13.019 13.071 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.500 12.501 make_images_data 4970 15.5 0.052 0.059 9.996 12.358 hybrid_alltoall_any 5155 16.4 0.814 3.616 9.703 12.149 multiply_cannon_sync_h2d 9940 15.5 11.424 12.143 11.424 12.143 init_scf_run 11 5.9 0.000 0.001 10.544 10.544 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.544 10.544 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.518 9.530 cp_fm_diag_elpa_base 82 14.4 9.279 9.357 9.512 9.524 cp_fm_cholesky_decompose 22 10.9 8.006 8.092 8.006 8.092 grid_integrate_task_list 127 12.3 7.706 8.091 7.706 8.091 multiply_cannon_metrocomm1 9940 15.5 0.029 0.029 4.400 8.077 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.932 8.003 dbcsr_mm_accdrv_process 20590 16.1 2.654 3.689 7.133 7.751 mp_allgather_i34 2485 14.5 2.790 7.704 2.790 7.704 pw_transfer 1535 11.6 0.082 0.089 7.680 7.690 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.461 7.475 wfi_extrapolate 11 7.9 0.001 0.001 7.353 7.353 fft_wrap_pw1pw2_140 519 13.2 0.500 0.523 6.577 6.592 calculate_dm_sparse 127 9.5 0.001 0.001 6.172 6.281 density_rs2pw 127 9.7 0.005 0.005 5.868 6.041 fft3d_ps 1281 14.7 2.702 2.765 5.636 5.669 grid_collocate_task_list 127 9.7 5.449 5.637 5.449 5.637 dbcsr_complete_redistribute 393 12.7 2.132 2.209 5.239 5.632 mp_alltoall_d11v 2401 14.1 4.722 5.410 4.722 5.410 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.337 5.348 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.853 5.257 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 5.201 5.203 mp_irecv_dv 28618 15.9 1.817 5.178 1.817 5.178 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.230 4.255 rs_pw_transfer 1038 11.9 0.012 0.013 3.986 4.185 potential_pw2rs 127 12.3 0.026 0.027 3.984 3.997 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.552 3.853 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.404 3.737 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.709 3.735 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.548 3.633 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.534 3.573 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.954000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1390.545455, yerr=42.830243 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 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 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 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 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 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 3.099398E+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 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3949 59908. MP_Allreduce 10870 1518. MP_Sync 86 MP_Alltoall 1700 36954374. 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 0.026 0.061 284.376 284.376 qs_mol_dyn_low 1 2.0 0.003 0.003 283.794 283.805 qs_forces 11 3.9 0.003 0.003 283.703 283.706 qs_energies 11 4.9 0.002 0.002 275.203 275.220 scf_env_do_scf 11 5.9 0.001 0.001 253.352 253.366 velocity_verlet 10 3.0 0.012 0.013 205.653 205.661 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 129.816 129.818 init_scf_loop 11 6.9 0.000 0.000 123.283 123.285 prepare_preconditioner 11 7.9 0.000 0.000 118.606 118.636 make_preconditioner 11 8.9 0.000 0.000 118.606 118.636 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.179 115.775 qs_scf_new_mos 116 7.6 0.001 0.001 88.564 88.677 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.564 88.676 ot_scf_mini 116 9.6 0.004 0.004 83.831 83.856 dbcsr_multiply_generic 2485 12.5 0.212 0.218 82.344 82.855 cp_fm_upper_to_full 104 14.8 52.711 75.056 52.711 75.056 multiply_cannon 2485 13.5 0.709 0.763 58.625 59.029 multiply_cannon_loop 2485 14.5 0.469 0.488 55.103 56.368 ot_mini 116 10.6 0.001 0.001 43.834 43.858 dbcsr_complete_redistribute 393 12.7 3.971 4.013 29.004 41.552 copy_fm_to_dbcsr 208 11.6 0.001 0.002 25.674 38.210 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.382 35.779 mp_alltoall_i22 712 14.1 21.212 33.868 21.212 33.868 cp_fm_cholesky_invert 11 10.9 33.330 33.336 33.330 33.336 rebuild_ks_matrix 127 8.3 0.001 0.001 32.985 33.000 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 32.984 33.000 mp_waitall_1 102768 16.8 27.650 31.456 27.650 31.456 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.766 30.791 qs_ot_get_p 127 10.4 0.001 0.001 24.691 24.725 qs_ot_get_derivative 116 11.6 0.002 0.002 23.964 23.992 qs_ot_p2m_diag 82 11.4 0.867 0.872 20.828 20.859 make_m2s 4970 13.5 0.076 0.077 19.185 20.014 ot_diis_step 116 11.6 0.022 0.026 19.840 19.841 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 18.817 19.838 make_images 4970 14.5 3.721 3.855 18.708 19.540 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.080 19.244 apply_single 127 13.6 0.001 0.001 19.079 19.244 cp_dbcsr_syevd 82 12.4 0.005 0.006 19.127 19.128 multiply_cannon_multrec 9940 15.5 10.472 12.227 18.161 18.315 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.005 16.006 cp_fm_diag_elpa_base 82 14.4 11.729 13.287 16.001 16.001 multiply_cannon_sync_h2d 9940 15.5 15.543 15.553 15.543 15.553 sum_up_and_integrate 127 10.3 0.319 0.321 15.423 15.506 integrate_v_rspace 127 11.3 0.004 0.004 15.103 15.187 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.718 14.742 calculate_rho_elec 127 8.7 0.479 0.479 14.717 14.741 init_scf_run 11 5.9 0.000 0.001 12.013 12.014 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.013 12.014 make_images_data 4970 15.5 0.060 0.064 10.099 11.779 hybrid_alltoall_any 5155 16.4 1.291 3.020 10.236 11.747 dbcsr_mm_accdrv_process 20590 16.0 3.775 5.372 7.452 9.268 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.190 9.215 cp_fm_cholesky_decompose 22 10.9 8.857 8.905 8.857 8.905 grid_integrate_task_list 127 12.3 8.471 8.659 8.471 8.659 wfi_extrapolate 11 7.9 0.001 0.001 8.627 8.628 pw_transfer 1535 11.6 0.089 0.090 8.199 8.215 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.967 7.984 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 7.882 7.884 fft_wrap_pw1pw2_140 519 13.2 0.536 0.544 7.075 7.090 calculate_dm_sparse 127 9.5 0.001 0.001 6.765 6.881 mp_alltoall_d11v 2401 14.1 6.730 6.861 6.730 6.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.415 6.503 grid_collocate_task_list 127 9.7 6.280 6.320 6.280 6.320 copy_dbcsr_to_fm 185 11.7 0.004 0.004 5.986 6.074 fft3d_ps 1281 14.7 2.737 2.765 6.027 6.048 density_rs2pw 127 9.7 0.005 0.005 5.897 5.927 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=284.376000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2756.545455, yerr=163.847137 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 1.261560E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.071 84.966 84.985 qs_energies 1 2.0 0.000 0.000 84.478 84.484 ls_scf 1 3.0 0.000 0.000 83.562 83.569 dbcsr_multiply_generic 111 6.7 0.014 0.016 72.476 72.661 multiply_cannon 111 7.7 0.018 0.021 55.820 57.093 multiply_cannon_loop 111 8.7 0.209 0.226 52.441 53.853 ls_scf_main 1 4.0 0.000 0.000 52.167 52.180 density_matrix_trs4 2 5.0 0.002 0.003 46.689 46.779 ls_scf_init_scf 1 4.0 0.000 0.000 28.344 28.351 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.214 27.274 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.098 25.115 mp_waitall_1 11031 10.9 22.359 24.926 22.359 24.926 multiply_cannon_multrec 2664 9.7 8.172 8.954 15.449 17.283 multiply_cannon_sync_h2d 2664 9.7 13.770 15.929 13.770 15.929 make_m2s 222 7.7 0.008 0.011 13.055 13.512 make_images 222 8.7 0.099 0.110 13.032 13.490 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.711 12.400 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.338 8.417 make_images_data 222 9.7 0.004 0.005 7.635 8.182 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.642 6.897 7.905 hybrid_alltoall_any 227 10.6 0.215 1.833 6.563 7.549 dbcsr_mm_accdrv_process_sort 4760 11.4 6.186 7.095 6.186 7.095 calculate_norms 4752 9.8 5.509 6.217 5.509 6.217 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.021 5.177 mp_sum_l 807 5.4 3.060 4.447 3.060 4.447 make_images_sizes 222 9.7 0.000 0.000 0.687 3.730 mp_alltoall_i44 222 10.7 0.687 3.730 0.687 3.730 arnoldi_extremal 4 6.8 0.000 0.000 3.397 3.421 arnoldi_normal_ev 4 7.8 0.018 0.067 3.397 3.420 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.064 3.297 mp_irecv_dv 6231 10.9 2.046 3.271 2.046 3.271 build_subspace 16 8.4 0.009 0.012 3.239 3.241 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.278 3.190 ls_scf_post 1 4.0 0.000 0.000 3.051 3.057 ls_scf_store_result 1 5.0 0.000 0.000 2.864 2.908 dbcsr_special_finalize 555 9.7 0.005 0.006 2.379 2.747 dbcsr_merge_single_wm 555 10.7 0.460 0.579 2.372 2.739 make_images_pack 222 9.7 2.207 2.632 2.209 2.634 dbcsr_matrix_vector_mult 304 9.0 0.004 0.010 2.319 2.553 dbcsr_sort_data 658 11.4 2.169 2.482 2.169 2.482 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.452 2.069 2.454 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.231 2.328 buffer_matrices_ensure_size 222 8.7 1.753 2.063 1.753 2.063 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.797 1.804 rebuild_ks_matrix 3 7.3 0.000 0.000 1.788 1.794 qs_ks_build_kohn_sham_matrix 3 8.3 0.013 0.020 1.788 1.794 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.985000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 2.087051E+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 0.028 0.067 90.874 90.900 qs_energies 1 2.0 0.000 0.000 90.427 90.432 ls_scf 1 3.0 0.000 0.000 89.120 89.126 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.232 75.583 multiply_cannon 111 7.7 0.029 0.038 53.035 57.016 ls_scf_main 1 4.0 0.000 0.000 54.886 54.894 multiply_cannon_loop 111 8.7 0.116 0.122 49.791 53.128 density_matrix_trs4 2 5.0 0.002 0.003 49.225 49.455 ls_scf_init_scf 1 4.0 0.000 0.000 30.722 30.726 mp_waitall_1 9105 10.9 21.298 29.806 21.298 29.806 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.527 29.646 multiply_cannon_multrec 1332 9.7 13.046 17.002 22.203 27.321 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.132 27.146 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.784 21.333 make_m2s 222 7.7 0.006 0.007 15.519 16.161 make_images 222 8.7 1.566 1.964 15.489 16.132 dbcsr_mm_accdrv_process 4041 10.4 0.286 0.451 8.758 10.243 make_images_data 222 9.7 0.004 0.004 8.966 9.893 dbcsr_mm_accdrv_process_sort 4041 11.4 8.353 9.820 8.353 9.820 hybrid_alltoall_any 227 10.6 0.520 2.493 8.344 9.285 mp_sum_l 807 5.4 5.367 8.693 5.367 8.693 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.221 7.810 mp_irecv_dv 3311 11.0 3.201 7.743 3.201 7.743 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.120 6.820 calculate_norms 2376 9.8 6.012 6.784 6.012 6.784 multiply_cannon_sync_h2d 1332 9.7 4.831 6.096 4.831 6.096 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.049 5.243 arnoldi_extremal 4 6.8 0.000 0.000 4.614 4.635 arnoldi_normal_ev 4 7.8 0.001 0.005 4.614 4.635 build_subspace 16 8.4 0.014 0.021 4.349 4.355 ls_scf_post 1 4.0 0.000 0.000 3.512 3.518 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.123 3.342 ls_scf_store_result 1 5.0 0.000 0.000 3.231 3.335 dbcsr_matrix_vector_mult_local 304 10.0 2.725 3.209 2.727 3.211 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.523 2.612 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.176 2.522 make_images_pack 222 9.7 2.023 2.421 2.025 2.423 mp_allgather_i34 111 8.7 0.941 2.399 0.941 2.399 dbcsr_sort_data 436 11.2 1.851 2.112 1.851 2.112 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.860 1.864 rebuild_ks_matrix 3 7.3 0.000 0.000 1.847 1.851 qs_ks_build_kohn_sham_matrix 3 8.3 0.008 0.012 1.847 1.851 dbcsr_data_new 4174 10.1 1.612 1.833 1.612 1.833 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.900000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1746.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 2.717614E+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 0.082 0.117 94.215 94.217 qs_energies 1 2.0 0.000 0.000 93.554 93.565 ls_scf 1 3.0 0.003 0.011 92.158 92.169 dbcsr_multiply_generic 111 6.7 0.015 0.017 76.782 77.115 ls_scf_main 1 4.0 0.000 0.000 57.842 57.849 multiply_cannon 111 7.7 0.041 0.072 52.747 56.959 multiply_cannon_loop 111 8.7 0.100 0.105 49.147 53.001 density_matrix_trs4 2 5.0 0.002 0.003 51.951 52.075 mp_waitall_1 7281 11.0 24.057 34.237 24.057 34.237 ls_scf_init_scf 1 4.0 0.000 0.002 30.752 30.755 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.445 29.528 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.025 27.043 multiply_cannon_multrec 888 9.7 12.504 14.975 20.996 24.036 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.136 22.953 make_m2s 222 7.7 0.006 0.007 17.342 18.594 make_images 222 8.7 1.966 2.299 17.304 18.555 hybrid_alltoall_any 227 10.6 0.621 2.863 9.540 11.044 make_images_data 222 9.7 0.003 0.004 9.941 10.955 dbcsr_mm_accdrv_process 3754 10.4 0.258 0.420 8.010 9.238 dbcsr_mm_accdrv_process_sort 3754 11.4 7.640 8.819 7.640 8.819 mp_sum_l 807 5.4 5.154 8.481 5.154 8.481 multiply_cannon_sync_h2d 888 9.7 6.089 7.565 6.089 7.565 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.451 7.038 mp_irecv_dv 2335 11.1 2.436 6.987 2.436 6.987 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.027 6.689 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.602 6.290 arnoldi_extremal 4 6.8 0.000 0.000 5.139 5.160 arnoldi_normal_ev 4 7.8 0.001 0.005 5.139 5.160 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.938 5.097 build_subspace 16 8.4 0.014 0.020 4.826 4.833 calculate_norms 1584 9.8 4.261 4.604 4.261 4.604 mp_allgather_i34 111 8.7 1.445 3.897 1.445 3.897 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.454 3.805 dbcsr_matrix_vector_mult_local 304 10.0 2.996 3.573 2.998 3.575 ls_scf_post 1 4.0 0.003 0.011 3.562 3.575 ls_scf_store_result 1 5.0 0.000 0.000 3.286 3.387 ls_scf_dm_to_ks 2 5.0 0.003 0.031 2.740 2.850 make_images_sizes 222 9.7 0.000 0.000 1.095 2.300 mp_alltoall_i44 222 10.7 1.095 2.300 1.095 2.300 dbcsr_sort_data 325 11.1 1.878 2.143 1.878 2.143 make_images_pack 222 9.7 1.816 2.125 1.819 2.127 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.926 1.927 dbcsr_data_release 9322 10.9 1.313 1.911 1.313 1.911 rebuild_ks_matrix 3 7.3 0.000 0.000 1.908 1.910 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.908 1.910 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.217000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2181.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 3.317301E+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 0.049 0.063 96.948 96.950 qs_energies 1 2.0 0.000 0.000 96.171 96.178 ls_scf 1 3.0 0.000 0.001 94.473 94.481 dbcsr_multiply_generic 111 6.7 0.018 0.029 78.428 78.690 ls_scf_main 1 4.0 0.000 0.000 58.747 58.748 multiply_cannon 111 7.7 0.056 0.124 51.357 56.061 density_matrix_trs4 2 5.0 0.002 0.003 52.709 52.830 multiply_cannon_loop 111 8.7 0.115 0.126 46.289 49.511 ls_scf_init_scf 1 4.0 0.000 0.002 32.517 32.519 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.340 31.416 mp_waitall_1 6369 11.0 22.657 29.642 22.657 29.642 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.842 28.854 multiply_cannon_multrec 1332 9.7 14.136 17.809 21.940 25.073 make_m2s 222 7.7 0.007 0.008 21.290 22.733 make_images 222 8.7 3.138 3.590 21.240 22.684 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.085 17.583 make_images_data 222 9.7 0.004 0.004 11.889 13.646 hybrid_alltoall_any 227 10.6 0.797 3.825 11.210 12.918 dbcsr_mm_accdrv_process 3641 10.4 0.192 0.399 7.442 8.968 dbcsr_mm_accdrv_process_sort 3641 11.4 7.072 8.552 7.072 8.552 mp_sum_l 807 5.4 4.191 7.695 4.191 7.695 multiply_cannon_sync_h2d 1332 9.7 5.517 6.307 5.517 6.307 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.171 6.069 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.094 6.066 mp_irecv_dv 3229 10.9 2.071 5.987 2.071 5.987 arnoldi_extremal 4 6.8 0.000 0.000 5.156 5.169 arnoldi_normal_ev 4 7.8 0.001 0.005 5.156 5.169 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.512 5.155 build_subspace 16 8.4 0.014 0.021 4.822 4.832 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.549 4.713 mp_allgather_i34 111 8.7 2.186 4.613 2.186 4.613 calculate_norms 2376 9.8 4.196 4.542 4.196 4.542 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.571 3.845 dbcsr_matrix_vector_mult_local 304 10.0 3.156 3.653 3.158 3.655 dbcsr_sort_data 658 11.4 3.052 3.544 3.052 3.544 dbcsr_special_finalize 555 9.7 0.006 0.007 2.787 3.235 dbcsr_merge_single_wm 555 10.7 0.531 0.664 2.778 3.227 ls_scf_post 1 4.0 0.000 0.003 3.209 3.216 ls_scf_store_result 1 5.0 0.000 0.000 2.959 3.010 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.893 2.952 dbcsr_data_release 10477 10.7 1.582 2.455 1.582 2.455 dbcsr_finalize 304 7.8 0.049 0.061 1.804 2.050 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.950000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2724.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 4.676772E+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 0.040 0.051 99.165 99.166 qs_energies 1 2.0 0.000 0.000 98.347 98.351 ls_scf 1 3.0 0.000 0.000 96.441 96.444 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.104 78.274 ls_scf_main 1 4.0 0.000 0.000 61.932 61.933 multiply_cannon 111 7.7 0.094 0.248 55.290 60.578 density_matrix_trs4 2 5.0 0.002 0.003 54.920 55.004 multiply_cannon_loop 111 8.7 0.071 0.082 50.732 52.156 mp_waitall_1 5436 11.0 26.773 32.610 26.773 32.610 ls_scf_init_scf 1 4.0 0.000 0.000 30.871 30.876 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.688 29.725 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.528 27.538 multiply_cannon_multrec 444 9.7 13.979 16.323 20.974 24.307 make_m2s 222 7.7 0.004 0.005 17.863 20.397 make_images 222 8.7 3.726 4.439 17.801 20.337 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.224 16.476 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.200 14.271 make_images_data 222 9.7 0.003 0.004 10.149 12.557 hybrid_alltoall_any 227 10.6 0.789 3.778 9.815 12.330 multiply_cannon_sync_h2d 444 9.7 6.523 8.827 6.523 8.827 dbcsr_mm_accdrv_process 3003 10.4 0.166 0.363 6.706 7.817 dbcsr_mm_accdrv_process_sort 3003 11.4 6.387 7.465 6.387 7.465 mp_allgather_i34 111 8.7 2.792 7.066 2.792 7.066 arnoldi_extremal 4 6.8 0.000 0.000 5.840 5.855 arnoldi_normal_ev 4 7.8 0.002 0.005 5.840 5.855 mp_sum_l 807 5.4 2.996 5.678 2.996 5.678 build_subspace 16 8.4 0.015 0.020 5.443 5.451 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.625 4.780 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.132 4.332 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.027 4.254 dbcsr_matrix_vector_mult_local 304 10.0 3.637 4.084 3.639 4.086 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.623 3.963 mp_irecv_dv 1241 11.2 1.603 3.939 1.603 3.939 calculate_norms 792 9.8 3.540 3.686 3.540 3.686 ls_scf_post 1 4.0 0.000 0.000 3.638 3.642 make_images_sizes 222 9.7 0.000 0.000 1.057 3.618 mp_alltoall_i44 222 10.7 1.056 3.618 1.056 3.618 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.389 3.501 ls_scf_store_result 1 5.0 0.000 0.000 3.418 3.467 dbcsr_finalize 304 7.8 0.062 0.078 2.204 2.288 dbcsr_merge_all 275 8.9 0.474 0.524 2.053 2.122 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.166000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3662.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72f72f43bd848051ab4ca5151192613f3d20dba6_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 8.733815E+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 0.079 0.111 107.995 108.005 qs_energies 1 2.0 0.000 0.000 106.558 106.572 ls_scf 1 3.0 0.000 0.000 103.653 103.666 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.964 78.081 ls_scf_main 1 4.0 0.000 0.000 65.926 65.927 density_matrix_trs4 2 5.0 0.002 0.003 57.074 57.140 multiply_cannon 111 7.7 0.116 0.194 50.383 52.136 multiply_cannon_loop 111 8.7 0.067 0.070 46.991 47.755 ls_scf_init_scf 1 4.0 0.000 0.000 34.056 34.057 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.736 32.744 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.900 29.910 mp_waitall_1 4527 11.1 22.858 26.501 22.858 26.501 make_m2s 222 7.7 0.005 0.005 23.951 24.863 make_images 222 8.7 4.588 4.978 23.845 24.756 multiply_cannon_multrec 444 9.7 17.875 18.747 22.447 23.116 hybrid_alltoall_any 227 10.6 1.661 3.637 12.945 15.788 make_images_data 222 9.7 0.003 0.003 13.184 15.533 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.080 11.750 multiply_cannon_sync_h2d 444 9.7 8.849 8.892 8.849 8.892 arnoldi_extremal 4 6.8 0.000 0.000 7.258 7.272 arnoldi_normal_ev 4 7.8 0.003 0.009 7.258 7.272 build_subspace 16 8.4 0.026 0.036 6.705 6.717 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.345 5.502 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.029 5.278 dbcsr_matrix_vector_mult_local 304 10.0 4.913 5.221 4.915 5.223 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.806 4.899 dbcsr_mm_accdrv_process 1814 10.4 0.254 0.323 4.406 4.535 dbcsr_mm_accdrv_process_sort 1814 11.4 4.105 4.233 4.105 4.233 ls_scf_post 1 4.0 0.000 0.000 3.671 3.684 make_images_sizes 222 9.7 0.000 0.000 1.435 3.546 mp_alltoall_i44 222 10.7 1.435 3.545 1.435 3.545 ls_scf_store_result 1 5.0 0.000 0.000 3.421 3.431 mp_allgather_i34 111 8.7 1.041 3.282 1.041 3.282 calculate_norms 792 9.8 3.240 3.274 3.240 3.274 dbcsr_finalize 304 7.8 0.082 0.089 3.087 3.134 dbcsr_complete_redistribute 5 7.6 1.432 1.475 2.784 2.930 dbcsr_merge_all 275 8.9 0.892 0.916 2.872 2.915 dbcsr_data_release 12724 10.6 2.336 2.895 2.336 2.895 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.874 2.875 matrix_ls_to_qs 2 6.0 0.000 0.000 2.420 2.578 dbcsr_sort_data 325 11.1 2.439 2.502 2.439 2.502 dbcsr_new_transposed 4 7.5 0.243 0.253 2.320 2.338 dbcsr_frobenius_norm 74 6.6 2.059 2.137 2.190 2.230 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.207 dbcsr_add_anytype 103 7.2 0.860 0.892 2.133 2.207 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.184 2.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.005000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6949.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 72f72f43bd848051ab4ca5151192613f3d20dba6 Summary: empty Status: OK