=== 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: 667ecb8f0e6e80168a18d8111a7f898306f2f95b ################# 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 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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)) 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__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 += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.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.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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/01 job id: 49755504 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/02 job id: 49755505 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/03 job id: 49755506 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/04 job id: 49755507 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/05 job id: 49755508 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/06 job id: 49755510 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/07 job id: 49755511 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/08 job id: 49755513 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/09 job id: 49755515 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/10 job id: 49755516 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/11 job id: 49755517 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/12 job id: 49755520 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/13 job id: 49755522 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/14 job id: 49755523 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/15 job id: 49755524 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/16 job id: 49755525 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/17 job id: 49755526 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/18 job id: 49755527 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/19 job id: 49755528 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/20 job id: 49755529 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/21 job id: 49755530 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/22 job id: 49755531 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/23 job id: 49755532 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/24 job id: 49755533 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/25 job id: 49755534 --- 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/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/26 job id: 49755535 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/27 job id: 49755536 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 424 8. 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 0.018 0.034 132.865 132.866 farming_run 1 2.0 132.342 132.343 132.836 132.840 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.497956E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.027 114.318 114.319 qs_energies 1 2.0 0.000 0.000 114.069 114.071 mp2_main 1 3.0 0.000 0.000 112.005 112.007 mp2_gpw_main 1 4.0 0.028 0.034 110.994 110.997 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.025 92.385 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.622 54.983 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.168 41.023 46.093 get_2c_integrals 1 6.0 0.008 0.009 36.617 37.230 integrate_v_rspace 273 8.0 0.435 0.451 24.611 29.588 pw_transfer 6555 10.6 0.383 0.396 26.719 27.204 grid_integrate_task_list 273 9.0 20.527 25.969 20.527 25.969 fft_wrap_pw1pw2 5465 11.4 0.045 0.049 25.350 25.905 fft_wrap_pw1pw2_100 2178 12.4 1.079 1.228 22.911 23.455 rpa_ri_compute_en 1 5.0 0.021 0.044 18.863 19.032 compute_2c_integrals 1 7.0 0.002 0.002 18.850 18.851 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.499 18.582 mp2_eri_2c_integrate_gpw 1 9.0 2.375 2.414 18.497 18.578 cp_fm_cholesky_decompose 12 8.2 17.688 18.296 17.688 18.296 cholesky_decomp 1 7.0 0.000 0.000 16.611 17.218 fft3d_s 5443 13.4 16.097 16.566 16.120 16.588 ao_to_mo_and_store_B_mult_1 272 7.0 10.772 15.313 10.772 15.313 calculate_wavefunction 272 8.0 5.413 5.551 12.319 13.020 rpa_num_int 1 6.0 0.001 0.007 10.633 10.633 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.601 10.617 calc_mat_Q 8 8.0 0.000 0.000 9.478 9.573 contract_S_to_Q 8 9.0 0.000 0.000 8.901 8.992 calc_potential_gpw 544 9.5 0.005 0.005 8.243 8.646 parallel_gemm_fm 14 9.1 0.000 0.000 8.487 8.595 parallel_gemm_fm_cosma 14 10.1 8.487 8.595 8.487 8.595 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.034 8.243 potential_pw2rs 545 10.0 0.107 0.109 7.426 8.072 create_integ_mat 1 6.0 0.022 0.029 7.760 7.760 collocate_single_gaussian 272 10.0 0.040 0.042 7.283 7.464 array2fm 1 7.0 0.000 0.000 6.778 7.210 pw_scatter_s 2720 13.7 4.348 4.443 4.348 4.443 pw_gather_s 2722 13.2 3.425 3.792 3.425 3.792 array2fm_buffer_send 1 8.0 3.005 3.166 3.005 3.166 pw_poisson_solve 545 10.5 1.110 1.168 2.179 2.304 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=110.997302, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2808.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.037 419.761 419.763 farming_run 1 2.0 419.047 419.053 419.722 419.723 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.248780E+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 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 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 0.011 0.032 217.144 217.145 qs_energies 1 2.0 0.000 0.000 216.908 216.915 scf_env_do_scf 1 3.0 0.000 0.000 114.760 114.760 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.866 113.873 rebuild_ks_matrix 4 6.0 0.000 0.000 113.865 113.872 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.061 113.865 113.872 hfx_ks_matrix 4 8.0 0.001 0.001 113.523 113.528 integrate_four_center 4 9.0 0.154 0.471 113.522 113.527 integrate_four_center_main 4 10.0 0.166 0.551 101.545 104.983 integrate_four_center_bin 266 11.0 101.378 104.878 101.378 104.878 mp2_main 1 3.0 0.000 0.000 101.858 101.865 mp2_gpw_main 1 4.0 0.049 0.073 101.016 101.027 init_scf_loop 1 4.0 0.000 0.000 96.654 96.655 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.037 75.120 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.749 54.834 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.157 41.565 46.547 integrate_v_rspace 95 8.0 0.395 0.560 28.026 32.783 pw_transfer 2240 10.6 0.146 0.184 29.528 30.012 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.509 28.966 mp2_ri_gpw_compute_en 1 5.0 0.055 0.062 26.831 28.924 grid_integrate_task_list 95 9.0 23.452 28.441 23.452 28.441 ao_to_mo_and_store_B_mult_1 91 7.0 10.502 26.770 10.502 26.770 fft_wrap_pw1pw2_100 730 12.4 1.311 1.523 26.256 26.760 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.829 1.880 25.105 25.115 get_2c_integrals 1 6.0 0.000 0.000 20.210 20.224 compute_2c_integrals 1 7.0 0.002 0.003 19.208 19.209 fft3d_s 1823 13.4 18.489 19.079 18.503 19.093 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.714 19.088 mp2_eri_2c_integrate_gpw 1 9.0 1.720 1.884 18.713 19.088 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.105 18.105 calculate_wavefunction 91 8.0 2.018 2.052 9.625 9.854 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.598 8.798 9.287 potential_pw2rs 186 10.0 0.033 0.035 8.421 8.996 local_gemm 172 8.0 8.239 8.724 8.239 8.724 mp2_ri_gpw_compute_en_comm 22 7.0 0.498 0.515 8.099 8.688 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.214 8.595 calc_potential_gpw 182 9.5 0.002 0.003 7.960 8.151 collocate_single_gaussian 91 10.0 0.017 0.022 7.790 8.033 mp_sync 37 10.5 3.943 7.551 3.943 7.551 integrate_four_center_load 4 10.0 0.000 0.000 6.754 6.757 hfx_load_balance 1 11.0 0.000 0.000 6.754 6.757 mp_sendrecv_dm3 2068 8.0 6.134 6.717 6.134 6.717 mp2_ri_gpw_compute_en_ener 172 7.0 6.334 6.404 6.334 6.404 pw_gather_s 912 13.2 4.447 5.088 4.447 5.088 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.012744, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1507.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.665344E+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 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.029 53.825 53.827 qs_mol_dyn_low 1 2.0 0.003 0.003 53.621 53.630 qs_forces 11 3.9 0.002 0.002 53.561 53.561 qs_energies 11 4.9 0.001 0.001 52.076 52.090 scf_env_do_scf 11 5.9 0.000 0.001 46.125 46.125 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 44.052 44.053 qs_scf_new_mos 108 7.5 0.000 0.001 34.158 34.444 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.157 34.444 dbcsr_multiply_generic 2286 12.5 0.094 0.099 33.777 34.324 ot_scf_mini 108 9.5 0.002 0.002 32.440 32.650 multiply_cannon 2286 13.5 0.192 0.203 26.406 28.303 multiply_cannon_loop 2286 14.5 1.823 1.931 25.744 27.646 velocity_verlet 10 3.0 0.001 0.002 26.774 26.775 ot_mini 108 10.5 0.001 0.001 19.798 20.053 qs_ot_get_derivative 108 11.5 0.001 0.001 16.766 16.974 mp_waitall_1 245248 16.5 8.676 14.793 8.676 14.793 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 6.220 13.221 multiply_cannon_multrec 54864 15.5 3.616 5.700 7.557 10.884 qs_ot_get_p 119 10.4 0.001 0.001 7.992 8.264 rebuild_ks_matrix 119 8.3 0.000 0.000 7.779 7.929 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.779 7.929 mp_sum_l 7287 12.8 5.443 7.139 5.443 7.139 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.844 6.984 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.931 6.409 multiply_cannon_sync_h2d 54864 15.5 5.165 6.367 5.165 6.367 dbcsr_mm_accdrv_process 76910 16.1 1.847 2.921 3.855 5.525 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.379 5.511 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.182 5.204 init_scf_run 11 5.9 0.000 0.001 4.711 4.711 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.711 4.711 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.436 4.436 sum_up_and_integrate 119 10.3 0.001 0.002 4.398 4.404 integrate_v_rspace 119 11.3 0.002 0.002 4.387 4.394 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.082 4.244 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.243 4.243 calculate_rho_elec 119 8.7 0.011 0.016 4.081 4.243 cp_fm_redistribute_end 50 14.0 2.165 4.219 2.171 4.222 cp_fm_diag_elpa_base 50 14.0 2.045 4.112 2.049 4.119 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.916 3.138 apply_single 119 13.6 0.000 0.000 2.916 3.138 calculate_dm_sparse 119 9.5 0.000 0.001 2.961 3.125 multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 1.818 3.004 acc_transpose_blocks 54864 15.5 0.231 0.260 2.242 2.777 ot_diis_step 108 11.5 0.006 0.006 2.724 2.724 jit_kernel_multiply 13 15.8 1.944 2.556 1.944 2.556 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.449 2.526 calculate_first_density_matrix 1 7.0 0.000 0.001 2.488 2.495 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.302 2.304 density_rs2pw 119 9.7 0.004 0.004 2.096 2.179 wfi_extrapolate 11 7.9 0.001 0.001 2.152 2.152 grid_integrate_task_list 119 12.3 2.027 2.123 2.027 2.123 init_scf_loop 11 6.9 0.000 0.000 2.055 2.055 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.966 2.012 mp_sum_d 4135 12.0 1.353 1.957 1.353 1.957 potential_pw2rs 119 12.3 0.004 0.004 1.774 1.783 pw_transfer 1439 11.6 0.052 0.057 1.622 1.687 make_m2s 4572 13.5 0.054 0.056 1.612 1.657 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.547 1.613 make_images 4572 14.5 0.134 0.140 1.530 1.575 mp_alltoall_d11v 2130 13.8 1.300 1.547 1.300 1.547 acc_transpose_blocks_sync 164592 16.5 1.201 1.442 1.201 1.442 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.399 1.420 mp_waitany 12084 13.8 1.233 1.409 1.233 1.409 grid_collocate_task_list 119 9.7 1.352 1.408 1.352 1.408 transfer_rs2pw 487 10.6 0.005 0.006 1.331 1.408 fft3d_ps 1201 14.6 0.376 0.480 1.261 1.328 transfer_pw2rs 487 13.2 0.006 0.007 1.300 1.309 fft_wrap_pw1pw2_140 487 13.2 0.141 0.157 1.204 1.274 dbcsr_dot_sd 1205 11.9 0.048 0.059 0.773 1.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.827000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.144896E+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 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1067295. 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 0.008 0.028 38.863 38.864 qs_mol_dyn_low 1 2.0 0.003 0.003 38.682 38.691 qs_forces 11 3.9 0.002 0.002 38.624 38.625 qs_energies 11 4.9 0.001 0.001 36.952 36.957 scf_env_do_scf 11 5.9 0.000 0.001 31.842 31.843 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.407 29.407 dbcsr_multiply_generic 2286 12.5 0.102 0.104 22.068 22.408 qs_scf_new_mos 108 7.5 0.001 0.001 20.776 21.002 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.776 21.001 ot_scf_mini 108 9.5 0.002 0.003 19.845 20.005 velocity_verlet 10 3.0 0.001 0.002 18.404 18.405 multiply_cannon 2286 13.5 0.209 0.219 16.882 18.308 multiply_cannon_loop 2286 14.5 1.189 1.247 15.710 17.285 ot_mini 108 10.5 0.001 0.001 12.154 12.380 mp_waitall_1 200699 16.5 5.480 10.631 5.480 10.631 qs_ot_get_derivative 108 11.5 0.001 0.001 9.777 9.941 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 3.977 9.392 multiply_cannon_multrec 27432 15.5 1.821 4.072 6.184 8.992 rebuild_ks_matrix 119 8.3 0.000 0.000 6.747 6.888 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.747 6.888 dbcsr_mm_accdrv_process 47894 16.0 3.441 5.650 4.282 6.339 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.931 6.057 qs_ot_get_p 119 10.4 0.001 0.001 4.760 4.977 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.643 4.552 mp_sum_l 7287 12.8 2.111 4.108 2.111 4.108 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.081 4.070 apply_single 119 13.6 0.000 0.000 3.080 4.070 init_scf_run 11 5.9 0.000 0.001 3.888 3.889 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.888 3.888 sum_up_and_integrate 119 10.3 0.001 0.001 3.679 3.685 integrate_v_rspace 119 11.3 0.002 0.003 3.665 3.670 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.637 3.664 calculate_rho_elec 119 8.7 0.021 0.024 3.636 3.663 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.077 3.096 make_m2s 4572 13.5 0.052 0.053 2.622 2.952 make_images 4572 14.5 0.206 0.247 2.533 2.867 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.681 2.681 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.333 2.419 init_scf_loop 11 6.9 0.000 0.000 2.416 2.417 calculate_first_density_matrix 1 7.0 0.000 0.000 2.379 2.381 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.341 2.342 ot_diis_step 108 11.5 0.011 0.011 2.327 2.327 cp_fm_redistribute_end 50 14.0 1.185 2.312 1.190 2.315 cp_fm_diag_elpa_base 50 14.0 1.091 2.213 1.121 2.255 multiply_cannon_sync_h2d 27432 15.5 1.697 2.228 1.697 2.228 calculate_dm_sparse 119 9.5 0.000 0.001 2.121 2.199 density_rs2pw 119 9.7 0.004 0.004 1.938 2.012 acc_transpose_blocks 27432 15.5 0.114 0.119 1.625 1.966 grid_integrate_task_list 119 12.3 1.834 1.936 1.834 1.936 pw_transfer 1439 11.6 0.065 0.069 1.845 1.880 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.870 1.872 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.754 1.790 jit_kernel_multiply 9 16.4 0.782 1.774 0.782 1.774 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.672 1.711 make_images_data 4572 15.5 0.047 0.054 1.240 1.573 prepare_preconditioner 11 7.9 0.000 0.000 1.530 1.556 make_preconditioner 11 8.9 0.000 0.000 1.530 1.556 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.429 1.486 wfi_extrapolate 11 7.9 0.001 0.001 1.452 1.452 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.103 1.436 potential_pw2rs 119 12.3 0.006 0.006 1.426 1.435 fft_wrap_pw1pw2_140 487 13.2 0.159 0.168 1.394 1.428 fft3d_ps 1201 14.6 0.519 0.576 1.390 1.423 grid_collocate_task_list 119 9.7 1.285 1.355 1.285 1.355 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.298 1.306 mp_alltoall_d11v 2130 13.8 1.214 1.304 1.214 1.304 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.205 1.253 transfer_rs2pw 487 10.6 0.005 0.006 1.106 1.169 mp_sum_d 4135 12.0 0.543 1.032 0.543 1.032 mp_allgather_i34 2286 14.5 0.595 0.978 0.595 0.978 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.950 0.951 acc_transpose_blocks_sync 82296 16.5 0.813 0.938 0.813 0.938 transfer_pw2rs 487 13.2 0.004 0.005 0.891 0.898 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.872 0.887 acc_transpose_blocks_kernels 27432 16.5 0.188 0.278 0.671 0.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.864000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=1.600620 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 520.114176E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.026 32.829 32.830 qs_mol_dyn_low 1 2.0 0.003 0.003 32.616 32.624 qs_forces 11 3.9 0.002 0.002 32.558 32.558 qs_energies 11 4.9 0.001 0.001 30.989 30.991 scf_env_do_scf 11 5.9 0.001 0.001 26.223 26.223 scf_env_do_scf_inner_loop 108 6.5 0.004 0.017 23.669 23.670 dbcsr_multiply_generic 2286 12.5 0.097 0.099 17.197 17.293 qs_scf_new_mos 108 7.5 0.001 0.001 15.806 15.831 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.806 15.830 velocity_verlet 10 3.0 0.001 0.002 15.680 15.681 ot_scf_mini 108 9.5 0.002 0.002 15.025 15.050 multiply_cannon 2286 13.5 0.193 0.200 13.727 14.596 multiply_cannon_loop 2286 14.5 0.855 0.894 12.926 13.830 ot_mini 108 10.5 0.001 0.001 9.234 9.263 qs_ot_get_derivative 108 11.5 0.001 0.001 7.709 7.733 multiply_cannon_multrec 18288 15.5 1.853 2.858 6.937 7.265 rebuild_ks_matrix 119 8.3 0.000 0.000 6.060 6.080 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.029 6.060 6.079 dbcsr_mm_accdrv_process 38222 16.0 4.932 5.695 4.992 5.762 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.328 5.345 mp_waitall_1 158411 16.6 2.746 3.823 2.746 3.823 sum_up_and_integrate 119 10.3 0.001 0.001 3.625 3.630 integrate_v_rspace 119 11.3 0.003 0.003 3.612 3.619 init_scf_run 11 5.9 0.000 0.001 3.542 3.542 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.542 3.542 qs_ot_get_p 119 10.4 0.001 0.001 3.495 3.526 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.885 3.509 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.382 3.391 calculate_rho_elec 119 8.7 0.031 0.031 3.381 3.390 init_scf_loop 11 6.9 0.000 0.000 2.533 2.534 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.439 2.407 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.055 2.381 apply_single 119 13.6 0.000 0.000 2.055 2.381 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.340 2.346 calculate_first_density_matrix 1 7.0 0.000 0.000 2.279 2.280 density_rs2pw 119 9.7 0.004 0.004 1.937 2.054 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.037 2.037 make_m2s 4572 13.5 0.044 0.045 1.902 2.036 make_images 4572 14.5 0.193 0.206 1.817 1.949 grid_integrate_task_list 119 12.3 1.804 1.916 1.804 1.916 calculate_dm_sparse 119 9.5 0.000 0.001 1.902 1.914 pw_transfer 1439 11.6 0.065 0.068 1.881 1.897 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.788 1.806 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.780 1.788 cp_fm_diag_elpa_base 50 14.0 1.757 1.769 1.778 1.786 prepare_preconditioner 11 7.9 0.000 0.000 1.764 1.767 make_preconditioner 11 8.9 0.000 0.000 1.764 1.767 acc_transpose_blocks 18288 15.5 0.080 0.082 1.676 1.764 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.744 1.753 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.736 1.737 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.614 1.698 mp_sum_l 7287 12.8 1.177 1.582 1.177 1.582 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.562 1.569 ot_diis_step 108 11.5 0.011 0.012 1.503 1.503 fft_wrap_pw1pw2_140 487 13.2 0.210 0.216 1.417 1.432 potential_pw2rs 119 12.3 0.007 0.008 1.422 1.427 fft3d_ps 1201 14.6 0.528 0.543 1.358 1.376 grid_collocate_task_list 119 9.7 1.233 1.337 1.233 1.337 multiply_cannon_sync_h2d 18288 15.5 1.033 1.239 1.033 1.239 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.219 1.224 wfi_extrapolate 11 7.9 0.001 0.001 1.209 1.210 transfer_rs2pw 487 10.6 0.005 0.005 1.059 1.192 multiply_cannon_metrocomm1 18288 15.5 0.030 0.030 0.459 1.103 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.992 1.014 make_images_data 4572 15.5 0.047 0.051 0.808 0.969 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.945 0.946 transfer_pw2rs 487 13.2 0.004 0.004 0.897 0.904 acc_transpose_blocks_kernels 18288 16.5 0.218 0.226 0.838 0.894 mp_alltoall_d11v 2130 13.8 0.720 0.893 0.720 0.893 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.704 0.891 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.803 0.805 acc_transpose_blocks_sync 54864 16.5 0.737 0.795 0.737 0.795 mp_alltoall_z22v 1201 16.6 0.671 0.757 0.671 0.757 cp_fm_cholesky_invert 11 10.9 0.748 0.752 0.748 0.752 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.676 0.741 mp_waitany 9880 13.7 0.537 0.679 0.537 0.679 jit_kernel_transpose 5 15.6 0.621 0.668 0.621 0.668 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.830000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.454545, yerr=1.157084 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 560.300032E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.031 38.078 38.080 qs_mol_dyn_low 1 2.0 0.003 0.003 37.858 37.870 qs_forces 11 3.9 0.002 0.003 37.796 37.797 qs_energies 11 4.9 0.001 0.001 36.076 36.082 scf_env_do_scf 11 5.9 0.001 0.002 30.901 30.902 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.485 27.485 dbcsr_multiply_generic 2286 12.5 0.100 0.104 20.483 20.693 velocity_verlet 10 3.0 0.001 0.002 19.267 19.269 qs_scf_new_mos 108 7.5 0.001 0.001 18.706 18.759 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.705 18.759 ot_scf_mini 108 9.5 0.002 0.003 17.657 17.704 multiply_cannon 2286 13.5 0.217 0.224 16.513 17.491 multiply_cannon_loop 2286 14.5 1.516 1.624 15.506 16.285 ot_mini 108 10.5 0.001 0.001 10.839 10.896 multiply_cannon_multrec 27432 15.5 2.453 3.322 9.155 9.699 qs_ot_get_derivative 108 11.5 0.001 0.001 8.954 9.001 dbcsr_mm_accdrv_process 47916 15.9 6.128 7.842 6.600 7.932 rebuild_ks_matrix 119 8.3 0.000 0.000 6.512 6.571 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.512 6.570 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.781 5.834 qs_ot_get_p 119 10.4 0.001 0.001 3.926 3.992 init_scf_run 11 5.9 0.000 0.001 3.822 3.822 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.821 3.822 sum_up_and_integrate 119 10.3 0.001 0.001 3.652 3.660 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.268 3.651 integrate_v_rspace 119 11.3 0.003 0.003 3.640 3.648 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.541 3.584 calculate_rho_elec 119 8.7 0.040 0.046 3.540 3.584 init_scf_loop 11 6.9 0.000 0.000 3.391 3.392 mp_waitall_1 137007 16.6 2.119 2.712 2.119 2.712 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.120 2.670 apply_single 119 13.6 0.000 0.000 2.120 2.670 acc_transpose_blocks 27432 15.5 0.121 0.126 2.441 2.622 make_m2s 4572 13.5 0.054 0.056 2.470 2.582 prepare_preconditioner 11 7.9 0.000 0.000 2.541 2.550 make_preconditioner 11 8.9 0.000 0.000 2.541 2.550 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.150 2.477 make_images 4572 14.5 0.274 0.336 2.362 2.473 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.431 2.443 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.406 2.430 calculate_first_density_matrix 1 7.0 0.000 0.000 2.393 2.396 calculate_dm_sparse 119 9.5 0.000 0.000 2.223 2.277 pw_transfer 1439 11.6 0.065 0.069 2.043 2.077 density_rs2pw 119 9.7 0.004 0.004 1.996 2.059 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.018 2.019 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.951 1.988 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.909 1.909 grid_integrate_task_list 119 12.3 1.833 1.905 1.833 1.905 ot_diis_step 108 11.5 0.012 0.012 1.843 1.844 mp_sum_l 7287 12.8 1.081 1.830 1.081 1.830 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.745 1.753 cp_fm_diag_elpa_base 50 14.0 1.709 1.725 1.742 1.750 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.730 1.745 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.937 1.608 fft_wrap_pw1pw2_140 487 13.2 0.245 0.257 1.565 1.603 acc_transpose_blocks_sync 82296 16.5 1.414 1.583 1.414 1.583 fft3d_ps 1201 14.6 0.554 0.606 1.471 1.495 potential_pw2rs 119 12.3 0.008 0.009 1.445 1.448 wfi_extrapolate 11 7.9 0.001 0.001 1.376 1.376 grid_collocate_task_list 119 9.7 1.248 1.337 1.248 1.337 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.313 1.330 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.305 1.318 cp_fm_upper_to_full 72 14.2 0.817 1.161 0.817 1.161 transfer_rs2pw 487 10.6 0.004 0.005 1.043 1.109 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.077 1.078 dbcsr_complete_redistribute 329 12.2 0.118 0.146 0.799 1.077 make_images_data 4572 15.5 0.047 0.051 0.917 1.052 jit_kernel_multiply 5 16.2 0.405 1.031 0.405 1.031 hybrid_alltoall_any 4725 16.4 0.065 0.156 0.770 0.970 mp_alltoall_d11v 2130 13.8 0.771 0.910 0.771 0.910 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.877 0.902 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.801 0.878 transfer_pw2rs 487 13.2 0.004 0.004 0.847 0.850 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.575 0.847 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.822 0.827 mp_alltoall_z22v 1201 16.6 0.799 0.824 0.799 0.824 multiply_cannon_metrocomm1 27432 15.5 0.035 0.036 0.183 0.783 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.080000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=532.545455, yerr=3.085557 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 624.820224E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 29.077 29.078 qs_mol_dyn_low 1 2.0 0.003 0.003 28.855 28.866 qs_forces 11 3.9 0.002 0.002 28.797 28.798 qs_energies 11 4.9 0.001 0.002 27.088 27.090 scf_env_do_scf 11 5.9 0.001 0.002 22.118 22.118 scf_env_do_scf_inner_loop 108 6.5 0.037 0.041 19.669 19.670 velocity_verlet 10 3.0 0.002 0.002 14.620 14.623 dbcsr_multiply_generic 2286 12.5 0.094 0.099 13.433 13.501 qs_scf_new_mos 108 7.5 0.001 0.001 11.982 12.004 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.981 12.004 multiply_cannon 2286 13.5 0.223 0.233 10.838 11.338 ot_scf_mini 108 9.5 0.002 0.002 11.272 11.294 multiply_cannon_loop 2286 14.5 0.645 0.667 9.916 10.080 multiply_cannon_multrec 9144 15.5 1.802 1.990 6.290 6.491 ot_mini 108 10.5 0.001 0.001 6.459 6.485 rebuild_ks_matrix 119 8.3 0.000 0.000 5.755 5.780 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.754 5.779 qs_ot_get_derivative 108 11.5 0.001 0.001 5.177 5.198 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.126 5.150 dbcsr_mm_accdrv_process 12550 15.8 3.630 4.390 4.378 4.452 init_scf_run 11 5.9 0.000 0.001 3.526 3.526 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.526 3.526 sum_up_and_integrate 119 10.3 0.001 0.001 3.434 3.440 integrate_v_rspace 119 11.3 0.003 0.003 3.424 3.429 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.355 3.375 calculate_rho_elec 119 8.7 0.060 0.061 3.355 3.375 qs_ot_get_p 119 10.4 0.001 0.001 2.931 2.966 init_scf_loop 11 6.9 0.000 0.000 2.428 2.429 calculate_first_density_matrix 1 7.0 0.000 0.000 2.384 2.386 pw_transfer 1439 11.6 0.065 0.068 1.979 1.988 make_m2s 4572 13.5 0.034 0.035 1.817 1.980 grid_integrate_task_list 119 12.3 1.867 1.934 1.867 1.934 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.901 1.904 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.886 1.897 make_images 4572 14.5 0.270 0.301 1.728 1.889 calculate_dm_sparse 119 9.5 0.000 0.000 1.871 1.888 mp_waitall_1 115863 16.7 1.327 1.811 1.327 1.811 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.790 1.806 density_rs2pw 119 9.7 0.003 0.004 1.721 1.801 prepare_preconditioner 11 7.9 0.000 0.000 1.695 1.699 make_preconditioner 11 8.9 0.000 0.000 1.695 1.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.678 1.679 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.654 1.654 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.585 1.611 acc_transpose_blocks 9144 15.5 0.042 0.043 1.566 1.599 fft_wrap_pw1pw2_140 487 13.2 0.322 0.332 1.547 1.559 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.521 1.530 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.377 1.388 grid_collocate_task_list 119 9.7 1.298 1.369 1.298 1.369 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.346 1.354 cp_fm_diag_elpa_base 50 14.0 1.318 1.334 1.344 1.352 fft3d_ps 1201 14.6 0.558 0.569 1.300 1.308 ot_diis_step 108 11.5 0.013 0.013 1.268 1.268 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.259 1.266 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.207 1.249 apply_single 119 13.6 0.000 0.000 1.207 1.249 potential_pw2rs 119 12.3 0.010 0.011 1.239 1.241 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.230 1.231 jit_kernel_multiply 6 15.5 0.709 1.187 0.709 1.187 wfi_extrapolate 11 7.9 0.001 0.001 1.090 1.091 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.786 1.028 make_images_data 4572 15.5 0.042 0.045 0.791 0.980 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.878 0.930 transfer_rs2pw 487 10.6 0.004 0.004 0.799 0.889 mp_alltoall_d11v 2130 13.8 0.817 0.865 0.817 0.865 cp_fm_cholesky_invert 11 10.9 0.843 0.846 0.843 0.846 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.822 0.829 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.782 0.784 acc_transpose_blocks_sync 27432 16.5 0.726 0.758 0.726 0.758 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.752 0.754 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.676 0.728 transfer_pw2rs 487 13.2 0.003 0.004 0.666 0.669 jit_kernel_transpose 5 15.6 0.664 0.666 0.664 0.666 mp_allgather_i34 2286 14.5 0.239 0.664 0.239 0.664 mp_alltoall_z22v 1201 16.6 0.616 0.649 0.616 0.649 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.314 0.616 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.078000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=589.818182, yerr=8.809274 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 770.277376E+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 63723. MP_Allreduce 10154 429. 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 0.011 0.029 42.326 42.327 qs_mol_dyn_low 1 2.0 0.003 0.003 42.087 42.095 qs_forces 11 3.9 0.002 0.003 42.004 42.006 qs_energies 11 4.9 0.001 0.001 40.016 40.020 scf_env_do_scf 11 5.9 0.004 0.025 34.184 34.185 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.510 26.511 velocity_verlet 10 3.0 0.002 0.002 23.616 23.624 dbcsr_multiply_generic 2286 12.5 0.103 0.106 19.033 19.167 qs_scf_new_mos 108 7.5 0.001 0.001 17.229 17.327 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.228 17.326 ot_scf_mini 108 9.5 0.002 0.002 16.078 16.178 multiply_cannon 2286 13.5 0.299 0.306 15.250 16.073 multiply_cannon_loop 2286 14.5 0.855 0.872 14.007 14.859 ot_mini 108 10.5 0.001 0.001 9.871 9.985 multiply_cannon_multrec 9144 15.5 3.412 4.817 8.952 9.102 qs_ot_get_derivative 108 11.5 0.001 0.001 7.838 7.940 init_scf_loop 11 6.9 0.000 0.000 7.624 7.624 rebuild_ks_matrix 119 8.3 0.000 0.000 6.993 7.133 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.992 7.132 prepare_preconditioner 11 7.9 0.000 0.000 6.685 6.699 make_preconditioner 11 8.9 0.000 0.000 6.685 6.699 dbcsr_mm_accdrv_process 12550 15.8 4.549 6.306 5.399 6.695 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.264 6.578 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.296 6.423 cp_fm_upper_to_full 72 14.2 3.144 4.508 3.144 4.508 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.008 4.057 calculate_rho_elec 119 8.7 0.118 0.121 4.007 4.056 init_scf_run 11 5.9 0.000 0.001 3.767 3.767 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.766 3.767 sum_up_and_integrate 119 10.3 0.001 0.001 3.719 3.725 integrate_v_rspace 119 11.3 0.004 0.004 3.709 3.715 qs_ot_get_p 119 10.4 0.001 0.001 3.298 3.433 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.784 3.178 mp_waitall_1 94719 16.7 2.270 3.167 2.270 3.167 dbcsr_complete_redistribute 329 12.2 0.287 0.294 1.947 2.744 pw_transfer 1439 11.6 0.069 0.070 2.558 2.564 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.177 2.481 apply_single 119 13.6 0.000 0.000 2.177 2.480 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.460 2.465 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.645 2.445 make_m2s 4572 13.5 0.037 0.038 2.269 2.416 calculate_dm_sparse 119 9.5 0.000 0.000 2.380 2.403 calculate_first_density_matrix 1 7.0 0.000 0.000 2.332 2.341 make_images 4572 14.5 0.355 0.391 2.149 2.295 mp_alltoall_i22 627 13.8 1.411 2.253 1.411 2.253 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.416 2.209 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.385 2.166 grid_integrate_task_list 119 12.3 2.076 2.108 2.076 2.108 fft_wrap_pw1pw2_140 487 13.2 0.575 0.580 2.082 2.088 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.032 2.084 density_rs2pw 119 9.7 0.003 0.003 2.025 2.039 ot_diis_step 108 11.5 0.014 0.015 2.007 2.007 qs_ot_p2m_diag 50 11.0 0.044 0.044 1.948 1.950 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.859 1.860 acc_transpose_blocks 9144 15.5 0.044 0.044 1.828 1.852 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.784 1.786 mp_sum_l 7287 12.8 0.965 1.719 0.965 1.719 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.614 1.658 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.593 1.594 fft3d_ps 1201 14.6 0.593 0.604 1.556 1.560 grid_collocate_task_list 119 9.7 1.519 1.534 1.519 1.534 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.395 1.409 cp_fm_cholesky_invert 11 10.9 1.375 1.378 1.375 1.378 wfi_extrapolate 11 7.9 0.001 0.001 1.364 1.364 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.305 1.324 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.315 1.315 cp_fm_diag_elpa_base 50 14.0 1.172 1.223 1.313 1.313 potential_pw2rs 119 12.3 0.014 0.014 1.245 1.246 hybrid_alltoall_any 4725 16.4 0.090 0.148 1.022 1.218 mp_alltoall_d11v 2130 13.8 1.142 1.177 1.142 1.177 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.108 1.118 acc_transpose_blocks_sync 27432 16.5 1.092 1.117 1.092 1.117 make_images_data 4572 15.5 0.046 0.049 0.939 1.113 jit_kernel_multiply 6 15.7 0.820 1.094 0.820 1.094 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.000 1.027 qs_create_task_list 11 7.9 0.000 0.000 0.932 0.943 generate_qs_task_list 11 8.9 0.368 0.388 0.932 0.943 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.905 0.919 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.327000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=722.181818, yerr=14.414754 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 503.783424E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.058 81.931 81.937 qs_mol_dyn_low 1 2.0 0.003 0.003 81.612 81.634 qs_forces 11 3.9 0.003 0.003 81.371 81.372 qs_energies 11 4.9 0.001 0.002 78.516 78.530 scf_env_do_scf 11 5.9 0.000 0.001 69.761 69.763 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.373 64.374 dbcsr_multiply_generic 2055 12.4 0.107 0.109 51.167 51.381 qs_scf_new_mos 99 7.5 0.000 0.001 47.266 47.362 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.266 47.362 ot_scf_mini 99 9.5 0.002 0.002 44.860 44.955 multiply_cannon 2055 13.4 0.186 0.191 42.740 43.493 velocity_verlet 10 3.0 0.001 0.002 43.468 43.470 multiply_cannon_loop 2055 14.4 1.784 1.819 41.765 42.586 ot_mini 99 10.5 0.001 0.001 26.673 26.743 qs_ot_get_derivative 99 11.5 0.001 0.001 19.865 19.963 multiply_cannon_multrec 49320 15.4 11.344 11.984 17.383 18.199 rebuild_ks_matrix 110 8.3 0.000 0.000 14.358 14.441 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.357 14.441 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.576 12.654 mp_waitall_1 220248 16.4 10.898 11.779 10.898 11.779 multiply_cannon_sync_h2d 49320 15.4 9.602 10.106 9.602 10.106 qs_ot_get_p 110 10.4 0.001 0.001 9.616 9.716 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.705 8.287 multiply_cannon_metrocomm3 49320 15.4 0.083 0.086 6.705 7.800 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.244 7.721 apply_single 110 13.6 0.000 0.001 7.244 7.721 sum_up_and_integrate 110 10.3 0.002 0.003 6.891 6.904 integrate_v_rspace 110 11.3 0.003 0.003 6.865 6.883 init_scf_run 11 5.9 0.000 0.001 6.735 6.735 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.735 6.735 ot_diis_step 99 11.5 0.006 0.006 6.566 6.566 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.348 6.370 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.200 6.349 calculate_rho_elec 110 8.6 0.020 0.024 6.200 6.349 dbcsr_mm_accdrv_process 87628 16.1 3.050 3.140 5.908 6.206 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.516 5.516 init_scf_loop 11 6.9 0.000 0.000 5.362 5.362 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.285 5.330 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.967 5.001 cp_fm_diag_elpa_base 48 14.0 4.954 4.988 4.965 5.000 mp_sum_l 6594 12.7 4.166 4.873 4.166 4.873 wfi_extrapolate 11 7.9 0.001 0.001 3.996 3.996 make_m2s 4110 13.4 0.060 0.066 3.804 3.927 calculate_dm_sparse 110 9.5 0.001 0.001 3.769 3.885 make_images 4110 14.4 0.177 0.190 3.709 3.835 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.536 3.540 grid_integrate_task_list 110 12.3 3.264 3.435 3.264 3.435 density_rs2pw 110 9.6 0.004 0.005 3.220 3.377 multiply_cannon_metrocomm1 49320 15.4 0.066 0.068 2.422 3.374 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.276 3.324 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.207 3.259 prepare_preconditioner 11 7.9 0.000 0.000 3.216 3.230 make_preconditioner 11 8.9 0.000 0.000 3.216 3.229 pw_transfer 1331 11.6 0.055 0.067 2.976 3.049 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.008 3.048 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.887 2.963 calculate_first_density_matrix 1 7.0 0.000 0.000 2.640 2.646 jit_kernel_multiply 13 15.9 2.580 2.606 2.580 2.606 acc_transpose_blocks 49320 15.4 0.215 0.222 2.554 2.602 fft_wrap_pw1pw2_140 451 13.1 0.389 0.427 2.483 2.564 potential_pw2rs 110 12.3 0.006 0.006 2.499 2.516 mp_alltoall_d11v 2046 13.8 2.029 2.398 2.029 2.398 grid_collocate_task_list 110 9.6 2.161 2.305 2.161 2.305 fft3d_ps 1111 14.6 0.793 0.883 2.183 2.244 mp_waitany 14300 13.8 1.797 2.082 1.797 2.082 transfer_rs2pw 451 10.6 0.005 0.006 1.820 2.012 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.911 1.931 make_images_data 4110 15.4 0.043 0.047 1.737 1.887 mp_sum_d 3889 11.9 1.356 1.808 1.356 1.808 cp_fm_cholesky_invert 11 10.9 1.764 1.768 1.764 1.768 hybrid_alltoall_any 4261 16.3 0.085 0.487 1.500 1.752 transfer_pw2rs 451 13.1 0.006 0.007 1.698 1.703 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.639 1.671 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.937000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.272727, yerr=3.305393 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 596.566016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3055067. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.028 69.964 69.965 qs_mol_dyn_low 1 2.0 0.003 0.003 69.655 69.699 qs_forces 11 3.9 0.003 0.003 69.581 69.583 qs_energies 11 4.9 0.001 0.002 66.243 66.248 scf_env_do_scf 11 5.9 0.000 0.001 57.627 57.630 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.888 49.889 dbcsr_multiply_generic 2055 12.4 0.120 0.125 38.316 38.556 velocity_verlet 10 3.0 0.001 0.002 36.723 36.724 qs_scf_new_mos 99 7.5 0.001 0.001 33.792 33.906 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.791 33.905 multiply_cannon 2055 13.4 0.224 0.243 31.525 32.535 ot_scf_mini 99 9.5 0.003 0.003 32.110 32.213 multiply_cannon_loop 2055 14.4 1.163 1.194 30.220 30.978 ot_mini 99 10.5 0.001 0.001 18.630 18.738 multiply_cannon_multrec 24660 15.4 6.977 9.210 14.063 16.143 rebuild_ks_matrix 110 8.3 0.000 0.000 13.675 13.776 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.674 13.775 qs_ot_get_derivative 99 11.5 0.001 0.001 12.779 12.888 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.033 12.120 mp_waitall_1 176588 16.5 7.722 10.117 7.722 10.117 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.230 7.765 init_scf_loop 11 6.9 0.000 0.000 7.694 7.694 multiply_cannon_sync_h2d 24660 15.4 6.445 7.311 6.445 7.311 dbcsr_mm_accdrv_process 52282 16.1 5.619 6.437 6.918 7.244 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.511 7.153 apply_single 110 13.6 0.000 0.001 6.510 7.152 qs_ot_get_p 110 10.4 0.001 0.001 6.732 6.873 sum_up_and_integrate 110 10.3 0.002 0.002 6.465 6.477 integrate_v_rspace 110 11.3 0.003 0.003 6.438 6.452 init_scf_run 11 5.9 0.000 0.002 6.227 6.228 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.227 6.227 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.026 6.040 calculate_rho_elec 110 8.6 0.039 0.047 6.026 6.039 ot_diis_step 99 11.5 0.010 0.010 5.797 5.798 prepare_preconditioner 11 7.9 0.000 0.000 5.669 5.690 make_preconditioner 11 8.9 0.000 0.000 5.669 5.690 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.805 5.509 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.236 5.388 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.765 4.787 make_m2s 4110 13.4 0.057 0.060 4.351 4.784 make_images 4110 14.4 0.409 0.466 4.241 4.671 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.286 4.286 pw_transfer 1331 11.6 0.066 0.074 3.647 3.791 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.698 3.711 cp_fm_diag_elpa_base 48 14.0 3.650 3.670 3.696 3.707 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.540 3.686 wfi_extrapolate 11 7.9 0.001 0.001 3.561 3.561 density_rs2pw 110 9.6 0.004 0.005 3.251 3.458 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.331 3.389 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.345 3.346 grid_integrate_task_list 110 12.3 3.163 3.344 3.163 3.344 fft_wrap_pw1pw2_140 451 13.1 0.460 0.473 2.983 3.126 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.978 3.021 calculate_dm_sparse 110 9.5 0.001 0.001 2.984 3.012 hybrid_alltoall_any 4261 16.3 0.106 0.454 2.061 2.813 make_images_data 4110 15.4 0.048 0.053 2.354 2.803 fft3d_ps 1111 14.6 1.109 1.337 2.637 2.790 cp_fm_cholesky_invert 11 10.9 2.675 2.682 2.675 2.682 calculate_first_density_matrix 1 7.0 0.000 0.000 2.567 2.570 mp_sum_l 6594 12.7 1.805 2.495 1.805 2.495 grid_collocate_task_list 110 9.6 2.165 2.366 2.165 2.366 potential_pw2rs 110 12.3 0.008 0.009 2.324 2.335 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.010 2.033 mp_alltoall_d11v 2046 13.8 1.841 2.022 1.841 2.022 acc_transpose_blocks 24660 15.4 0.116 0.120 1.970 2.000 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.862 1.864 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.798 1.809 transfer_rs2pw 451 10.6 0.006 0.007 1.514 1.746 mp_allgather_i34 2055 14.4 0.613 1.668 0.613 1.668 multiply_cannon_metrocomm4 22605 15.4 0.079 0.083 0.760 1.651 jit_kernel_multiply 8 16.3 0.935 1.646 0.935 1.646 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.545 1.557 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.390 1.492 dbcsr_complete_redistribute 325 12.2 0.254 0.333 1.196 1.464 mp_irecv_dv 57340 16.2 0.630 1.429 0.630 1.429 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.965000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.090909, yerr=7.704244 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 665.051136E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.076 0.113 61.754 61.755 qs_mol_dyn_low 1 2.0 0.004 0.007 61.180 61.244 qs_forces 11 3.9 0.006 0.031 61.088 61.090 qs_energies 11 4.9 0.016 0.056 57.880 57.884 scf_env_do_scf 11 5.9 0.001 0.002 47.865 47.866 scf_env_do_scf_inner_loop 99 6.5 0.006 0.016 39.463 39.464 velocity_verlet 10 3.0 0.002 0.002 32.184 32.185 dbcsr_multiply_generic 2055 12.4 0.109 0.117 30.560 30.819 multiply_cannon 2055 13.4 0.214 0.256 24.367 25.386 qs_scf_new_mos 99 7.5 0.001 0.001 25.001 25.099 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.000 25.099 multiply_cannon_loop 2055 14.4 0.812 0.833 23.211 24.204 ot_scf_mini 99 9.5 0.002 0.003 23.755 23.867 ot_mini 99 10.5 0.001 0.001 13.643 13.756 rebuild_ks_matrix 110 8.3 0.000 0.001 12.032 12.158 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.031 12.158 multiply_cannon_multrec 16440 15.4 3.724 5.017 9.966 11.181 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.586 10.702 mp_waitall_1 139946 16.5 6.838 9.828 6.838 9.828 qs_ot_get_derivative 99 11.5 0.001 0.001 9.241 9.352 init_scf_loop 11 6.9 0.001 0.004 8.367 8.368 init_scf_run 11 5.9 0.000 0.001 7.442 7.443 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.442 7.443 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.290 7.110 prepare_preconditioner 11 7.9 0.000 0.000 6.611 6.625 make_preconditioner 11 8.9 0.000 0.002 6.611 6.625 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.946 6.301 dbcsr_mm_accdrv_process 34862 16.1 5.360 5.806 6.086 6.219 sum_up_and_integrate 110 10.3 0.001 0.002 6.200 6.217 integrate_v_rspace 110 11.3 0.003 0.003 6.174 6.191 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.660 5.675 calculate_rho_elec 110 8.6 0.058 0.059 5.660 5.674 qs_ot_get_p 110 10.4 0.001 0.001 5.287 5.431 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.813 5.357 apply_single 110 13.6 0.000 0.000 4.812 5.357 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.793 4.794 make_m2s 4110 13.4 0.049 0.052 4.205 4.590 make_images 4110 14.4 0.401 0.528 4.090 4.474 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.416 4.465 calculate_first_density_matrix 1 7.0 0.001 0.006 4.407 4.408 ot_diis_step 99 11.5 0.011 0.011 4.373 4.374 multiply_cannon_sync_h2d 16440 15.4 3.252 4.105 3.252 4.105 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.223 3.785 qs_ot_p2m_diag 48 11.0 0.043 0.054 3.681 3.685 pw_transfer 1331 11.6 0.065 0.072 3.512 3.521 acc_transpose_blocks 16440 15.4 0.077 0.078 3.402 3.474 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.405 3.416 grid_integrate_task_list 110 12.3 3.198 3.402 3.198 3.402 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.313 3.315 density_rs2pw 110 9.6 0.004 0.005 2.908 3.085 fft_wrap_pw1pw2_140 451 13.1 0.577 0.585 2.959 2.971 wfi_extrapolate 11 7.9 0.001 0.001 2.946 2.946 make_images_data 4110 15.4 0.045 0.050 2.339 2.812 hybrid_alltoall_any 4261 16.3 0.109 0.383 2.134 2.804 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.768 2.778 cp_fm_diag_elpa_base 48 14.0 2.704 2.733 2.767 2.776 acc_transpose_blocks_kernels 16440 16.4 0.216 0.220 2.617 2.662 cp_fm_cholesky_invert 11 10.9 2.583 2.589 2.583 2.589 calculate_dm_sparse 110 9.5 0.001 0.001 2.513 2.545 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.427 2.488 jit_kernel_transpose 5 15.6 2.401 2.443 2.401 2.443 grid_collocate_task_list 110 9.6 2.219 2.395 2.219 2.395 multiply_cannon_metrocomm4 14385 15.4 0.049 0.052 0.867 2.385 fft3d_ps 1111 14.6 1.090 1.101 2.348 2.362 mp_irecv_dv 48980 15.7 0.790 2.254 0.790 2.254 mp_sum_l 6594 12.7 1.378 2.068 1.378 2.068 potential_pw2rs 110 12.3 0.011 0.011 2.059 2.066 qs_energies_init_hamiltonians 11 5.9 0.006 0.020 2.061 2.063 mp_alltoall_d11v 2046 13.8 1.754 2.042 1.754 2.042 dbcsr_complete_redistribute 325 12.2 0.340 0.388 1.447 1.944 cp_fm_upper_to_full 70 14.2 1.392 1.757 1.392 1.757 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.639 1.653 cp_fm_cholesky_decompose 22 10.9 1.536 1.559 1.536 1.559 mp_allgather_i34 2055 14.4 0.469 1.556 0.469 1.556 transfer_rs2pw 451 10.6 0.005 0.006 1.297 1.500 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.374 1.483 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.010 1.476 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.452 1.467 mp_waitany 17072 13.8 1.169 1.348 1.169 1.348 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.263 1.270 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.755000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.272727, yerr=8.180808 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 746.938368E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.027 66.236 66.237 qs_mol_dyn_low 1 2.0 0.003 0.003 65.928 65.939 qs_forces 11 3.9 0.020 0.023 65.843 65.844 qs_energies 11 4.9 0.001 0.001 62.439 62.453 scf_env_do_scf 11 5.9 0.000 0.001 53.165 53.167 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 41.721 41.721 velocity_verlet 10 3.0 0.012 0.028 36.948 36.950 dbcsr_multiply_generic 2055 12.4 0.115 0.121 31.593 31.811 qs_scf_new_mos 99 7.5 0.001 0.001 27.273 27.384 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.273 27.383 ot_scf_mini 99 9.5 0.003 0.003 25.584 25.681 multiply_cannon 2055 13.4 0.236 0.253 24.503 25.655 multiply_cannon_loop 2055 14.4 1.409 1.469 23.159 23.799 ot_mini 99 10.5 0.001 0.001 14.672 14.796 multiply_cannon_multrec 24660 15.4 4.069 6.652 13.199 14.334 rebuild_ks_matrix 110 8.3 0.000 0.000 11.873 11.987 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.872 11.987 init_scf_loop 11 6.9 0.000 0.000 11.405 11.406 qs_ot_get_derivative 99 11.5 0.001 0.001 10.494 10.598 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.480 10.579 dbcsr_mm_accdrv_process 52304 16.0 7.548 8.901 8.972 9.884 prepare_preconditioner 11 7.9 0.000 0.000 9.685 9.701 make_preconditioner 11 8.9 0.000 0.000 9.685 9.701 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.932 9.361 init_scf_run 11 5.9 0.000 0.001 6.545 6.545 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.544 6.545 sum_up_and_integrate 110 10.3 0.001 0.002 6.158 6.170 integrate_v_rspace 110 11.3 0.003 0.003 6.132 6.144 qs_ot_get_p 110 10.4 0.001 0.001 5.790 5.931 mp_waitall_1 121746 16.5 4.163 5.930 4.163 5.930 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.745 5.754 calculate_rho_elec 110 8.6 0.078 0.081 5.744 5.753 make_m2s 4110 13.4 0.060 0.061 5.444 5.728 make_images 4110 14.4 0.581 0.698 5.303 5.581 cp_fm_upper_to_full 70 14.2 3.323 4.814 3.323 4.814 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.053 4.140 apply_single 110 13.6 0.000 0.000 4.053 4.140 ot_diis_step 99 11.5 0.011 0.011 4.138 4.138 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.928 3.944 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.874 3.875 dbcsr_complete_redistribute 325 12.2 0.419 0.467 2.589 3.704 pw_transfer 1331 11.6 0.066 0.074 3.591 3.625 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.520 3.572 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.478 3.535 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.484 3.521 calculate_first_density_matrix 1 7.0 0.000 0.000 3.481 3.483 acc_transpose_blocks 24660 15.4 0.115 0.118 3.308 3.418 grid_integrate_task_list 110 12.3 3.297 3.405 3.297 3.405 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.311 3.371 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.369 3.370 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.092 3.195 density_rs2pw 110 9.6 0.004 0.004 2.875 3.095 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.328 3.047 fft_wrap_pw1pw2_140 451 13.1 0.610 0.631 3.007 3.045 make_images_data 4110 15.4 0.048 0.052 2.729 3.043 calculate_dm_sparse 110 9.5 0.001 0.001 3.000 3.027 wfi_extrapolate 11 7.9 0.001 0.001 2.969 2.969 hybrid_alltoall_any 4261 16.3 0.122 0.459 2.315 2.965 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.829 2.838 cp_fm_diag_elpa_base 48 14.0 2.683 2.742 2.826 2.836 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.745 2.833 mp_alltoall_i22 605 13.7 1.635 2.804 1.635 2.804 cp_fm_cholesky_invert 11 10.9 2.597 2.606 2.597 2.606 multiply_cannon_sync_h2d 24660 15.4 2.377 2.545 2.377 2.545 grid_collocate_task_list 110 9.6 2.263 2.469 2.263 2.469 fft3d_ps 1111 14.6 1.086 1.111 2.366 2.378 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.234 2.244 potential_pw2rs 110 12.3 0.012 0.013 1.976 1.979 mp_alltoall_d11v 2046 13.8 1.714 1.913 1.714 1.913 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.793 1.826 acc_transpose_blocks_kernels 24660 16.4 0.307 0.314 1.754 1.778 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.710 cp_fm_cholesky_decompose 22 10.9 1.619 1.657 1.619 1.657 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.632 1.645 jit_kernel_multiply 8 16.0 1.080 1.643 1.080 1.643 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.555 1.570 mp_sum_l 6594 12.7 0.955 1.520 0.955 1.520 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.862 1.518 acc_transpose_blocks_sync 73980 16.4 1.397 1.513 1.397 1.513 jit_kernel_transpose 5 15.6 1.447 1.466 1.447 1.466 mp_irecv_dv 62702 16.1 0.755 1.430 0.755 1.430 transfer_rs2pw 451 10.6 0.005 0.006 1.162 1.369 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.237000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=703.909091, yerr=13.283308 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 851.021824E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.046 58.561 58.569 qs_mol_dyn_low 1 2.0 0.003 0.003 58.214 58.233 qs_forces 11 3.9 0.005 0.008 58.146 58.147 qs_energies 11 4.9 0.001 0.001 54.427 54.433 scf_env_do_scf 11 5.9 0.000 0.001 44.926 44.926 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.892 36.892 velocity_verlet 10 3.0 0.010 0.012 32.015 32.018 dbcsr_multiply_generic 2055 12.4 0.107 0.111 24.983 25.139 qs_scf_new_mos 99 7.5 0.001 0.001 22.125 22.176 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.124 22.175 ot_scf_mini 99 9.5 0.002 0.002 20.855 20.906 multiply_cannon 2055 13.4 0.235 0.250 19.107 20.424 multiply_cannon_loop 2055 14.4 0.604 0.631 17.796 18.030 rebuild_ks_matrix 110 8.3 0.000 0.000 11.730 11.772 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.729 11.771 ot_mini 99 10.5 0.001 0.001 11.231 11.272 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.426 10.466 multiply_cannon_multrec 8220 15.4 3.201 4.613 7.876 8.975 mp_waitall_1 103326 16.6 6.224 8.002 6.224 8.002 init_scf_loop 11 6.9 0.000 0.000 7.985 7.986 qs_ot_get_derivative 99 11.5 0.001 0.001 7.447 7.495 init_scf_run 11 5.9 0.000 0.001 6.326 6.326 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.326 6.326 prepare_preconditioner 11 7.9 0.000 0.000 6.319 6.326 make_preconditioner 11 8.9 0.000 0.000 6.319 6.326 sum_up_and_integrate 110 10.3 0.002 0.002 6.306 6.318 integrate_v_rspace 110 11.3 0.003 0.003 6.279 6.292 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.146 6.157 calculate_rho_elec 110 8.6 0.114 0.114 6.145 6.156 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.898 5.976 qs_ot_get_p 110 10.4 0.001 0.001 5.586 5.644 dbcsr_mm_accdrv_process 17442 15.9 3.203 4.521 4.534 5.467 make_m2s 4110 13.4 0.038 0.039 4.407 4.659 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.171 4.655 make_images 4110 14.4 0.650 0.712 4.277 4.529 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.082 4.087 pw_transfer 1331 11.6 0.066 0.070 3.971 3.979 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.863 3.874 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.805 3.855 apply_single 110 13.6 0.000 0.000 3.804 3.855 ot_diis_step 99 11.5 0.012 0.012 3.756 3.756 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.724 3.724 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.596 3.597 grid_integrate_task_list 110 12.3 3.367 3.542 3.367 3.542 calculate_first_density_matrix 1 7.0 0.000 0.000 3.413 3.414 fft_wrap_pw1pw2_140 451 13.1 0.778 0.787 3.304 3.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.204 3.225 density_rs2pw 110 9.6 0.004 0.004 3.069 3.160 cp_fm_cholesky_invert 11 10.9 3.109 3.113 3.109 3.113 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.074 3.082 cp_fm_diag_elpa_base 48 14.0 3.016 3.041 3.072 3.080 wfi_extrapolate 11 7.9 0.001 0.001 2.813 2.814 hybrid_alltoall_any 4261 16.3 0.199 0.852 2.340 2.731 make_images_data 4110 15.4 0.040 0.046 2.355 2.720 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 2.678 2.681 calculate_dm_sparse 110 9.5 0.001 0.001 2.595 2.629 fft3d_ps 1111 14.6 1.134 1.153 2.528 2.548 multiply_cannon_sync_h2d 8220 15.4 2.340 2.528 2.340 2.528 grid_collocate_task_list 110 9.6 2.370 2.517 2.370 2.517 acc_transpose_blocks 8220 15.4 0.040 0.041 2.303 2.348 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.177 2.217 mp_alltoall_d11v 2046 13.8 1.895 2.210 1.895 2.210 potential_pw2rs 110 12.3 0.015 0.015 2.066 2.073 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.030 2.054 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.789 2.025 cp_fm_cholesky_decompose 22 10.9 1.753 1.782 1.753 1.782 dbcsr_complete_redistribute 325 12.2 0.555 0.581 1.543 1.648 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.633 1.638 mp_allgather_i34 2055 14.4 0.482 1.623 0.482 1.623 qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.504 1.614 jit_kernel_multiply 8 15.6 1.019 1.591 1.019 1.591 acc_transpose_blocks_kernels 8220 16.4 0.113 0.116 1.580 1.586 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.540 1.550 jit_kernel_transpose 5 15.6 1.466 1.472 1.466 1.472 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.473 1.354 qs_create_task_list 11 7.9 0.000 0.000 1.216 1.313 generate_qs_task_list 11 8.9 0.373 0.440 1.215 1.312 transfer_rs2pw 451 10.6 0.005 0.005 1.194 1.311 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.285 1.311 mp_irecv_dv 24056 15.7 0.447 1.308 0.447 1.308 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.815 1.221 mp_waitany 9240 13.8 1.066 1.181 1.066 1.181 mp_alltoall_z22v 1111 16.6 1.160 1.179 1.160 1.179 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.569000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=801.363636, yerr=11.741711 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 1.393320E+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 67098. MP_Allreduce 9752 812. 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 0.020 0.040 90.143 90.144 qs_mol_dyn_low 1 2.0 0.003 0.003 89.787 89.796 qs_forces 11 3.9 0.003 0.003 89.698 89.698 qs_energies 11 4.9 0.001 0.001 85.559 85.561 scf_env_do_scf 11 5.9 0.000 0.001 72.963 72.963 velocity_verlet 10 3.0 0.002 0.002 55.789 55.798 scf_env_do_scf_inner_loop 99 6.5 0.005 0.009 44.701 44.701 dbcsr_multiply_generic 2055 12.4 0.120 0.126 32.019 32.125 init_scf_loop 11 6.9 0.000 0.000 28.186 28.187 qs_scf_new_mos 99 7.5 0.001 0.001 27.342 27.379 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.341 27.378 prepare_preconditioner 11 7.9 0.000 0.000 26.181 26.188 make_preconditioner 11 8.9 0.000 0.000 26.181 26.188 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.418 25.645 multiply_cannon 2055 13.4 0.334 0.365 24.814 25.582 ot_scf_mini 99 9.5 0.002 0.002 25.529 25.559 multiply_cannon_loop 2055 14.4 0.822 0.836 23.025 23.298 cp_fm_upper_to_full 70 14.2 12.689 18.169 12.689 18.169 ot_mini 99 10.5 0.001 0.001 14.217 14.247 rebuild_ks_matrix 110 8.3 0.001 0.001 13.616 13.654 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.616 13.654 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.351 12.386 dbcsr_complete_redistribute 325 12.2 1.016 1.038 7.375 10.591 multiply_cannon_multrec 8220 15.4 4.051 4.200 9.744 9.863 qs_ot_get_derivative 99 11.5 0.001 0.001 9.640 9.670 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.326 9.538 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.748 8.937 mp_alltoall_i22 605 13.7 5.363 8.583 5.363 8.583 mp_waitall_1 84994 16.7 7.518 8.340 7.518 8.340 init_scf_run 11 5.9 0.000 0.002 8.197 8.198 scf_env_initial_rho_setup 11 6.9 0.005 0.010 8.197 8.197 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.167 7.205 calculate_rho_elec 110 8.6 0.225 0.225 7.167 7.205 sum_up_and_integrate 110 10.3 0.002 0.002 6.758 6.774 integrate_v_rspace 110 11.3 0.004 0.004 6.730 6.745 qs_ot_get_p 110 10.4 0.001 0.001 6.008 6.044 make_m2s 4110 13.4 0.043 0.044 5.458 5.941 dbcsr_mm_accdrv_process 11614 15.7 3.830 4.149 5.545 5.753 make_images 4110 14.4 0.888 0.946 5.269 5.751 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.350 5.351 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.716 5.197 apply_single 110 13.6 0.000 0.000 4.716 5.197 cp_fm_cholesky_invert 11 10.9 5.174 5.178 5.174 5.178 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.793 5.117 pw_transfer 1331 11.6 0.075 0.075 5.015 5.021 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.898 4.904 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.831 4.845 calculate_first_density_matrix 1 7.0 0.000 0.000 4.708 4.713 ot_diis_step 99 11.5 0.015 0.015 4.560 4.561 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.378 4.386 fft_wrap_pw1pw2_140 451 13.1 1.277 1.283 4.249 4.258 acc_transpose_blocks 8220 15.4 0.041 0.042 4.180 4.199 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.852 3.852 grid_integrate_task_list 110 12.3 3.683 3.747 3.683 3.747 qs_energies_init_hamiltonians 11 5.9 0.038 0.044 3.744 3.745 density_rs2pw 110 9.6 0.004 0.004 3.616 3.632 hybrid_alltoall_any 4261 16.3 0.262 0.566 2.874 3.629 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.058 3.514 make_images_data 4110 15.4 0.045 0.049 2.855 3.503 wfi_extrapolate 11 7.9 0.001 0.001 3.367 3.368 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.238 3.238 cp_fm_diag_elpa_base 48 14.0 2.689 2.897 3.235 3.235 calculate_dm_sparse 110 9.5 0.001 0.001 3.181 3.207 multiply_cannon_sync_h2d 8220 15.4 3.129 3.152 3.129 3.152 acc_transpose_blocks_kernels 8220 16.4 0.117 0.118 3.110 3.133 jit_kernel_transpose 5 15.6 2.994 3.016 2.994 3.016 fft3d_ps 1111 14.6 1.298 1.307 2.953 2.959 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.715 2.731 grid_collocate_task_list 110 9.6 2.673 2.689 2.673 2.689 potential_pw2rs 110 12.3 0.021 0.021 2.281 2.283 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.197 2.252 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.122 2.220 mp_alltoall_d11v 2046 13.8 2.114 2.173 2.114 2.173 cp_fm_cholesky_decompose 22 10.9 2.022 2.046 2.022 2.046 qs_create_task_list 11 7.9 0.001 0.001 1.889 1.936 generate_qs_task_list 11 8.9 0.731 0.785 1.888 1.935 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.865 1.869 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.815 1.857 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.144000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1226.181818, yerr=67.569248 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 631.570432E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 1727743. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.102 211.027 211.044 qs_mol_dyn_low 1 2.0 0.003 0.004 210.197 210.256 qs_forces 11 3.9 0.007 0.029 210.094 210.095 qs_energies 11 4.9 0.011 0.074 204.397 204.434 scf_env_do_scf 11 5.9 0.001 0.003 185.783 185.787 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 165.369 165.371 dbcsr_multiply_generic 2507 12.6 0.181 0.184 128.079 128.667 qs_scf_new_mos 117 7.6 0.001 0.001 125.632 125.929 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.631 125.929 velocity_verlet 10 3.0 0.001 0.002 124.106 124.108 ot_scf_mini 117 9.6 0.003 0.003 118.877 119.150 multiply_cannon 2507 13.6 0.240 0.251 103.799 105.307 multiply_cannon_loop 2507 14.6 2.419 2.461 101.616 103.189 ot_mini 117 10.6 0.001 0.001 66.516 66.769 multiply_cannon_multrec 60168 15.6 31.675 33.643 41.488 43.019 qs_ot_get_derivative 117 11.6 0.001 0.001 41.687 41.929 rebuild_ks_matrix 128 8.3 0.001 0.001 33.706 33.924 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.023 33.706 33.923 mp_waitall_1 267128 16.5 29.267 32.185 29.267 32.185 qs_ot_get_p 128 10.4 0.001 0.001 30.120 30.449 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.240 30.443 multiply_cannon_sync_h2d 60168 15.6 26.176 27.718 26.176 27.718 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.279 24.918 apply_single 128 13.6 0.001 0.001 24.278 24.918 ot_diis_step 117 11.6 0.008 0.008 24.524 24.525 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.488 23.566 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.546 20.547 init_scf_loop 11 6.9 0.000 0.001 20.337 20.338 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.995 20.160 multiply_cannon_metrocomm3 60168 15.6 0.116 0.122 16.208 18.383 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.541 17.578 cp_fm_diag_elpa_base 83 14.4 17.467 17.500 17.537 17.575 prepare_preconditioner 11 7.9 0.000 0.000 15.720 15.761 make_preconditioner 11 8.9 0.000 0.000 15.720 15.761 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.973 15.151 make_m2s 5014 13.6 0.105 0.113 14.032 14.492 init_scf_run 11 5.9 0.000 0.002 14.432 14.433 scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.432 14.433 make_images 5014 14.6 0.399 0.419 13.849 14.317 sum_up_and_integrate 128 10.3 0.002 0.004 14.187 14.206 integrate_v_rspace 128 11.3 0.004 0.005 14.129 14.150 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.416 13.550 calculate_rho_elec 128 8.7 0.045 0.064 13.415 13.550 mp_sum_l 7950 12.9 9.091 10.255 9.091 10.255 dbcsr_mm_accdrv_process 124484 16.2 4.784 4.934 9.380 9.931 wfi_extrapolate 11 7.9 0.001 0.001 9.075 9.075 cp_fm_cholesky_invert 11 10.9 8.896 8.904 8.896 8.904 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 8.801 8.813 calculate_dm_sparse 128 9.5 0.001 0.001 8.562 8.657 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.196 8.343 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.205 8.292 multiply_cannon_metrocomm1 60168 15.6 0.095 0.099 6.378 8.290 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.933 8.028 pw_transfer 1547 11.6 0.074 0.090 7.737 7.930 make_images_data 5014 15.6 0.066 0.071 6.843 7.810 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.535 7.731 grid_integrate_task_list 128 12.3 7.081 7.495 7.081 7.495 density_rs2pw 128 9.7 0.006 0.007 7.011 7.462 hybrid_alltoall_any 5200 16.5 0.295 2.266 5.999 7.273 fft_wrap_pw1pw2_140 523 13.2 1.122 1.172 6.564 6.774 fft3d_ps 1291 14.7 2.195 2.845 5.545 5.878 acc_transpose_blocks 60168 15.6 0.300 0.310 5.725 5.835 mp_alltoall_d11v 2415 14.1 4.382 5.506 4.382 5.506 grid_collocate_task_list 128 9.7 4.846 5.363 4.846 5.363 calculate_first_density_matrix 1 7.0 0.000 0.001 5.174 5.184 potential_pw2rs 128 12.3 0.009 0.010 4.654 4.685 cp_fm_cholesky_decompose 22 10.9 4.663 4.678 4.663 4.678 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=211.044000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.090909, yerr=5.991730 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 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 845.754368E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+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 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 58100. MP_Allreduce 11103 959. MP_Sync 87 MP_Alltoall 1969 5673168. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 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 0.036 0.052 190.643 190.644 qs_mol_dyn_low 1 2.0 0.003 0.005 189.992 190.030 qs_forces 11 3.9 0.004 0.005 189.905 189.907 qs_energies 11 4.9 0.003 0.016 183.107 183.118 scf_env_do_scf 11 5.9 0.001 0.001 164.536 164.547 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 131.931 131.934 velocity_verlet 10 3.0 0.001 0.002 118.500 118.502 dbcsr_multiply_generic 2507 12.6 0.191 0.199 99.598 100.889 qs_scf_new_mos 117 7.6 0.001 0.001 93.544 93.981 qs_scf_loop_do_ot 117 8.6 0.001 0.002 93.544 93.980 ot_scf_mini 117 9.6 0.004 0.005 88.754 89.308 multiply_cannon 2507 13.6 0.503 0.560 79.470 83.815 multiply_cannon_loop 2507 14.6 1.574 1.647 76.065 78.936 ot_mini 117 10.6 0.001 0.001 50.101 50.618 mp_waitall_1 214728 16.6 23.833 39.008 23.833 39.008 multiply_cannon_multrec 30084 15.6 21.076 26.048 31.636 36.844 rebuild_ks_matrix 128 8.3 0.001 0.001 32.292 32.933 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 32.291 32.933 init_scf_loop 11 6.9 0.001 0.003 32.518 32.522 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.995 29.578 multiply_cannon_metrocomm3 30084 15.6 0.096 0.104 15.535 28.794 qs_ot_get_derivative 117 11.6 0.001 0.002 28.155 28.703 prepare_preconditioner 11 7.9 0.000 0.000 28.171 28.238 make_preconditioner 11 8.9 0.000 0.002 28.171 28.238 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.887 27.427 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.071 23.303 apply_single 128 13.6 0.001 0.001 22.071 23.302 ot_diis_step 117 11.6 0.014 0.015 21.767 21.769 qs_ot_get_p 128 10.4 0.001 0.002 20.661 21.270 multiply_cannon_sync_h2d 30084 15.6 18.044 20.694 18.044 20.694 cp_fm_cholesky_invert 11 10.9 16.457 16.469 16.457 16.469 make_m2s 5014 13.6 0.089 0.096 14.193 15.920 qs_ot_p2m_diag 83 11.4 0.189 0.217 15.740 15.776 make_images 5014 14.6 1.174 1.380 13.980 15.707 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.515 14.525 sum_up_and_integrate 128 10.3 0.002 0.004 13.938 13.976 integrate_v_rspace 128 11.3 0.003 0.004 13.878 13.918 init_scf_run 11 5.9 0.000 0.002 13.704 13.705 scf_env_initial_rho_setup 11 6.9 0.001 0.002 13.703 13.705 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.247 13.276 calculate_rho_elec 128 8.7 0.087 0.104 13.247 13.275 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.160 11.534 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.369 11.410 cp_fm_diag_elpa_base 83 14.4 11.115 11.211 11.364 11.400 multiply_cannon_metrocomm4 27577 15.6 0.107 0.120 3.855 10.864 dbcsr_mm_accdrv_process 62242 16.2 5.522 6.083 10.014 10.569 mp_irecv_dv 69486 16.3 3.647 10.456 3.647 10.456 make_images_data 5014 15.6 0.066 0.077 8.363 10.359 hybrid_alltoall_any 5200 16.5 0.350 1.526 7.158 9.812 pw_transfer 1547 11.6 0.085 0.096 8.545 8.627 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.321 8.405 wfi_extrapolate 11 7.9 0.001 0.001 8.338 8.338 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.300 8.307 grid_integrate_task_list 128 12.3 7.169 7.576 7.169 7.576 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.419 7.565 fft_wrap_pw1pw2_140 523 13.2 1.212 1.238 7.395 7.498 density_rs2pw 128 9.7 0.006 0.007 6.979 7.338 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.261 7.103 cp_fm_cholesky_decompose 22 10.9 6.800 6.876 6.800 6.876 calculate_dm_sparse 128 9.5 0.001 0.001 6.445 6.604 mp_sum_l 7950 12.9 4.171 6.284 4.171 6.284 fft3d_ps 1291 14.7 2.839 3.041 5.884 5.969 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.349 5.417 grid_collocate_task_list 128 9.7 4.999 5.354 4.999 5.354 calculate_first_density_matrix 1 7.0 0.000 0.002 5.181 5.185 mp_allgather_i34 2507 14.6 1.925 5.018 1.925 5.018 mp_alltoall_d11v 2415 14.1 4.080 4.664 4.080 4.664 acc_transpose_blocks 30084 15.6 0.151 0.156 4.603 4.643 potential_pw2rs 128 12.3 0.015 0.017 4.428 4.445 mp_sum_d 4474 12.1 2.629 4.110 2.629 4.110 dbcsr_complete_redistribute 395 12.7 0.775 0.889 3.139 3.966 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.644000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=804.818182, yerr=4.932604 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 939.474944E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57897. MP_Allreduce 11137 997. MP_Sync 87 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.057 175.817 175.825 qs_mol_dyn_low 1 2.0 0.003 0.004 175.285 175.330 qs_forces 11 3.9 0.004 0.004 175.188 175.192 qs_energies 11 4.9 0.005 0.027 168.673 168.684 scf_env_do_scf 11 5.9 0.001 0.002 151.683 151.684 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 117.007 117.008 velocity_verlet 10 3.0 0.002 0.002 112.148 112.150 dbcsr_multiply_generic 2527 12.6 0.191 0.201 83.824 85.062 qs_scf_new_mos 118 7.6 0.001 0.001 79.898 80.218 qs_scf_loop_do_ot 118 8.6 0.001 0.001 79.897 80.217 ot_scf_mini 118 9.6 0.003 0.004 75.626 76.008 multiply_cannon 2527 13.6 0.512 0.536 64.195 68.909 multiply_cannon_loop 2527 14.6 1.140 1.201 61.132 63.837 ot_mini 118 10.6 0.001 0.001 42.607 42.996 init_scf_loop 11 6.9 0.001 0.004 34.579 34.580 mp_waitall_1 171878 16.6 24.539 33.722 24.539 33.722 rebuild_ks_matrix 129 8.3 0.001 0.001 30.285 30.728 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 30.284 30.727 prepare_preconditioner 11 7.9 0.000 0.000 30.583 30.628 make_preconditioner 11 8.9 0.000 0.002 30.583 30.627 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.231 29.648 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.323 27.728 multiply_cannon_multrec 20216 15.6 13.074 15.609 22.440 24.951 multiply_cannon_metrocomm3 20216 15.6 0.063 0.066 15.314 24.442 qs_ot_get_derivative 118 11.6 0.002 0.002 22.903 23.269 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.796 20.793 apply_single 129 13.6 0.001 0.001 19.795 20.793 ot_diis_step 118 11.6 0.018 0.019 19.594 19.594 qs_ot_get_p 129 10.4 0.001 0.001 18.238 18.669 make_m2s 5054 13.6 0.080 0.087 14.607 15.979 make_images 5054 14.6 1.162 1.259 14.371 15.740 multiply_cannon_sync_h2d 20216 15.6 13.929 15.692 13.929 15.692 cp_fm_cholesky_invert 11 10.9 14.182 14.190 14.182 14.190 qs_ot_p2m_diag 83 11.4 0.265 0.272 13.983 13.991 sum_up_and_integrate 129 10.3 0.002 0.003 13.890 13.915 integrate_v_rspace 129 11.3 0.003 0.004 13.830 13.856 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.490 13.529 calculate_rho_elec 129 8.7 0.131 0.146 13.490 13.529 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.938 12.939 init_scf_run 11 5.9 0.000 0.003 11.963 11.963 scf_env_initial_rho_setup 11 6.9 0.002 0.003 11.962 11.963 make_images_data 5054 15.6 0.062 0.072 8.714 10.508 hybrid_alltoall_any 5240 16.5 0.451 2.049 7.572 9.885 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.786 9.806 cp_fm_diag_elpa_base 83 14.4 9.378 9.537 9.783 9.803 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.996 9.277 multiply_cannon_metrocomm4 17689 15.6 0.068 0.077 3.514 9.115 dbcsr_mm_accdrv_process 41830 16.2 5.631 5.949 8.814 8.945 mp_irecv_dv 50625 16.2 3.381 8.856 3.381 8.856 pw_transfer 1559 11.6 0.086 0.103 8.637 8.752 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.411 8.529 grid_integrate_task_list 129 12.3 7.407 7.923 7.407 7.923 fft_wrap_pw1pw2_140 527 13.2 1.309 1.341 7.495 7.632 wfi_extrapolate 11 7.9 0.001 0.001 7.398 7.398 cp_fm_upper_to_full 105 14.8 5.804 7.347 5.804 7.347 density_rs2pw 129 9.7 0.006 0.006 6.821 7.272 cp_fm_cholesky_decompose 22 10.9 7.198 7.221 7.198 7.221 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.994 6.998 dbcsr_complete_redistribute 395 12.7 1.169 1.197 4.517 6.274 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.118 6.248 calculate_dm_sparse 129 9.5 0.001 0.001 5.862 5.976 fft3d_ps 1301 14.7 2.784 3.016 5.769 5.861 grid_collocate_task_list 129 9.7 5.199 5.680 5.199 5.680 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.642 5.332 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.383 5.139 mp_alltoall_d11v 2423 14.1 4.140 4.904 4.140 4.904 mp_allgather_i34 2527 14.6 1.550 4.822 1.550 4.822 mp_sum_l 8010 12.9 3.177 4.658 3.177 4.658 calculate_first_density_matrix 1 7.0 0.000 0.002 4.378 4.381 potential_pw2rs 129 12.3 0.020 0.022 4.288 4.296 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.332 4.027 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.954 4.002 mp_alltoall_i22 718 14.1 1.950 3.837 1.950 3.837 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 3.741 3.742 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.825000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.454545, yerr=8.261231 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/18/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 4.320340E+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 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.145147E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837893360 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58189. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.031 190.248 190.249 qs_mol_dyn_low 1 2.0 0.003 0.003 189.811 189.825 qs_forces 11 3.9 0.024 0.040 189.695 189.705 qs_energies 11 4.9 0.001 0.002 182.554 182.576 scf_env_do_scf 11 5.9 0.001 0.002 164.816 164.830 velocity_verlet 10 3.0 0.002 0.002 125.012 125.014 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 117.964 117.965 qs_scf_new_mos 116 7.6 0.001 0.001 81.843 82.162 qs_scf_loop_do_ot 116 8.6 0.001 0.001 81.843 82.161 dbcsr_multiply_generic 2485 12.5 0.190 0.197 81.351 81.866 ot_scf_mini 116 9.6 0.003 0.003 77.281 77.602 multiply_cannon 2485 13.5 0.545 0.579 56.537 59.170 multiply_cannon_loop 2485 14.5 1.822 1.895 52.687 53.822 init_scf_loop 11 6.9 0.000 0.000 46.726 46.727 ot_mini 116 10.6 0.001 0.001 42.946 43.238 prepare_preconditioner 11 7.9 0.000 0.000 42.604 42.628 make_preconditioner 11 8.9 0.000 0.000 42.604 42.628 make_full_inverse_cholesky 11 9.9 0.011 0.022 36.249 41.228 multiply_cannon_multrec 29820 15.5 13.611 18.544 26.401 30.975 rebuild_ks_matrix 127 8.3 0.001 0.001 29.216 29.460 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 29.216 29.459 mp_waitall_1 146592 16.7 17.251 26.707 17.251 26.707 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.338 26.554 qs_ot_get_derivative 116 11.6 0.001 0.002 23.349 23.675 make_m2s 4970 13.5 0.095 0.098 20.376 21.612 make_images 4970 14.5 1.937 2.252 20.072 21.304 qs_ot_get_p 127 10.4 0.001 0.001 20.420 20.759 ot_diis_step 116 11.6 0.017 0.018 19.447 19.449 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 19.010 19.437 apply_single 127 13.6 0.001 0.001 19.009 19.437 cp_fm_upper_to_full 104 14.8 11.401 16.774 11.401 16.774 cp_fm_cholesky_invert 11 10.9 16.416 16.426 16.416 16.426 qs_ot_p2m_diag 82 11.4 0.338 0.385 16.252 16.304 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.841 14.843 multiply_cannon_metrocomm3 29820 15.5 0.049 0.052 6.352 14.582 sum_up_and_integrate 127 10.3 0.002 0.003 14.018 14.046 integrate_v_rspace 127 11.3 0.003 0.004 13.959 13.987 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.738 13.787 calculate_rho_elec 127 8.7 0.171 0.187 13.737 13.786 make_images_data 4970 15.5 0.065 0.072 10.964 12.927 dbcsr_complete_redistribute 393 12.7 1.501 1.634 9.146 12.924 dbcsr_mm_accdrv_process 61748 16.2 8.263 9.284 12.368 12.814 hybrid_alltoall_any 5155 16.4 0.522 2.184 9.794 11.892 multiply_cannon_sync_h2d 29820 15.5 10.502 11.800 10.502 11.800 init_scf_run 11 5.9 0.000 0.001 11.733 11.734 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.733 11.734 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.570 11.584 cp_fm_diag_elpa_base 82 14.4 10.617 10.919 11.564 11.581 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.731 11.493 transfer_fm_to_dbcsr 11 9.9 0.001 0.007 6.333 10.019 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.783 9.999 mp_alltoall_i22 712 14.1 5.570 9.390 5.570 9.390 pw_transfer 1535 11.6 0.085 0.098 8.956 9.023 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.733 8.806 grid_integrate_task_list 127 12.3 7.440 7.953 7.440 7.953 cp_fm_cholesky_decompose 22 10.9 7.719 7.848 7.719 7.848 fft_wrap_pw1pw2_140 519 13.2 1.432 1.468 7.762 7.846 wfi_extrapolate 11 7.9 0.001 0.001 7.760 7.760 multiply_cannon_metrocomm4 24850 15.5 0.083 0.093 2.736 7.201 density_rs2pw 127 9.7 0.006 0.006 6.802 7.181 mp_irecv_dv 75445 16.2 2.582 6.924 2.582 6.924 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.388 6.444 calculate_dm_sparse 127 9.5 0.001 0.001 6.260 6.336 fft3d_ps 1281 14.7 2.827 2.880 5.933 5.984 grid_collocate_task_list 127 9.7 5.247 5.788 5.247 5.788 mp_alltoall_d11v 2401 14.1 5.030 5.444 5.030 5.444 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.294 5.359 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.499 4.601 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.503 4.523 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.292 4.374 potential_pw2rs 127 12.3 0.023 0.024 4.344 4.353 acc_transpose_blocks 29820 15.5 0.150 0.154 3.752 3.911 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.249000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.363636, yerr=15.357987 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 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 1.544323E+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 716108490000 ------------------------------------------------------------------------------- - - - 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 58187. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.067 186.719 186.727 qs_mol_dyn_low 1 2.0 0.003 0.003 186.228 186.241 qs_forces 11 3.9 0.005 0.006 186.136 186.139 qs_energies 11 4.9 0.002 0.002 178.624 178.635 scf_env_do_scf 11 5.9 0.001 0.002 158.292 158.309 velocity_verlet 10 3.0 0.002 0.002 120.137 120.141 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 118.404 118.406 qs_scf_new_mos 116 7.6 0.001 0.001 80.137 80.302 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.136 80.301 dbcsr_multiply_generic 2485 12.5 0.183 0.196 77.727 78.205 ot_scf_mini 116 9.6 0.003 0.004 75.605 75.747 multiply_cannon 2485 13.5 0.555 0.582 57.013 59.956 multiply_cannon_loop 2485 14.5 0.805 0.846 53.488 54.575 ot_mini 116 10.6 0.001 0.001 39.994 40.162 init_scf_loop 11 6.9 0.000 0.000 39.724 39.726 prepare_preconditioner 11 7.9 0.000 0.000 35.777 35.797 make_preconditioner 11 8.9 0.000 0.000 35.777 35.797 mp_waitall_1 124680 16.7 27.213 35.284 27.213 35.284 make_full_inverse_cholesky 11 9.9 0.017 0.028 33.624 33.924 rebuild_ks_matrix 127 8.3 0.001 0.001 29.932 30.026 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 29.932 30.025 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.255 27.343 qs_ot_get_derivative 116 11.6 0.001 0.002 22.553 22.683 qs_ot_get_p 127 10.4 0.001 0.001 22.363 22.550 multiply_cannon_multrec 9940 15.5 10.225 14.375 17.713 22.108 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 13.564 21.808 cp_fm_cholesky_invert 11 10.9 20.967 20.974 20.967 20.974 qs_ot_p2m_diag 82 11.4 0.489 0.496 18.179 18.218 make_m2s 4970 13.5 0.065 0.070 16.232 17.601 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.407 17.593 apply_single 127 13.6 0.001 0.001 17.407 17.593 ot_diis_step 116 11.6 0.020 0.020 17.315 17.315 make_images 4970 14.5 2.159 2.587 15.928 17.298 cp_dbcsr_syevd 82 12.4 0.005 0.006 16.813 16.816 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.893 14.922 calculate_rho_elec 127 8.7 0.254 0.265 14.892 14.922 sum_up_and_integrate 127 10.3 0.002 0.002 14.837 14.877 integrate_v_rspace 127 11.3 0.004 0.004 14.777 14.820 cp_fm_diag_elpa 82 13.4 0.000 0.000 13.432 13.442 cp_fm_diag_elpa_base 82 14.4 13.185 13.273 13.427 13.437 init_scf_run 11 5.9 0.000 0.001 13.331 13.331 scf_env_initial_rho_setup 11 6.9 0.040 0.040 13.331 13.331 make_images_data 4970 15.5 0.054 0.064 9.261 11.536 multiply_cannon_sync_h2d 9940 15.5 10.580 11.132 10.580 11.132 hybrid_alltoall_any 5155 16.4 0.836 3.768 8.890 10.922 pw_transfer 1535 11.6 0.085 0.093 9.832 9.878 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.611 9.665 cp_fm_cholesky_decompose 22 10.9 9.078 9.206 9.078 9.206 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.064 9.171 fft_wrap_pw1pw2_140 519 13.2 1.789 1.838 8.347 8.409 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.708 8.154 grid_integrate_task_list 127 12.3 7.772 8.049 7.772 8.049 wfi_extrapolate 11 7.9 0.001 0.001 7.955 7.955 dbcsr_mm_accdrv_process 20590 16.1 3.315 4.484 7.148 7.805 density_rs2pw 127 9.7 0.005 0.006 7.512 7.796 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.623 7.656 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.426 6.485 fft3d_ps 1281 14.7 2.746 2.811 6.365 6.411 calculate_dm_sparse 127 9.5 0.001 0.001 6.223 6.305 mp_alltoall_d11v 2401 14.1 5.126 6.015 5.126 6.015 dbcsr_complete_redistribute 393 12.7 2.103 2.149 5.593 5.953 grid_collocate_task_list 127 9.7 5.524 5.718 5.524 5.718 mp_allgather_i34 2485 14.5 1.729 5.533 1.729 5.533 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.848 5.385 qs_energies_init_hamiltonians 11 5.9 0.030 0.039 5.320 5.321 mp_irecv_dv 28618 15.9 1.808 5.300 1.808 5.300 calculate_first_density_matrix 1 7.0 0.000 0.000 5.064 5.068 potential_pw2rs 127 12.3 0.026 0.026 4.940 4.970 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.972 4.047 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.954 4.011 acc_transpose_blocks 9940 15.5 0.052 0.053 3.949 3.998 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.614 3.964 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.584 3.854 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.644 3.753 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=186.727000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1445.545455, yerr=21.818939 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410026932224 0.0% 0.0% 100.0% flops 32 x 32 x 32 1930587799552 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957877121024 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 11444723269632 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019199483904 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019199483904 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 92.803070E+12 0.0% 0.0% 100.0% flops max/rank 11.607223E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705605184 0.0% 0.0% 100.0% number of processed stacks 1948912 0.0% 0.0% 100.0% average stack size 0.0 0.0 3440.7 marketing flops 143.514185E+12 ------------------------------------------------------------------------------- # multiplications 2488 max memory usage/rank 3.192586E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99520 MPI messages size (bytes): total size 1.127523E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.329611E+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 44888 34846277632 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716109087456 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4038 58626. MP_Allreduce 11172 1502. MP_Sync 87 MP_Alltoall 1700 36954293. 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 0.033 0.063 291.129 291.137 qs_mol_dyn_low 1 2.0 0.003 0.003 290.468 290.488 qs_forces 11 3.9 0.004 0.005 290.371 290.373 qs_energies 11 4.9 0.020 0.057 281.593 281.604 scf_env_do_scf 11 5.9 0.002 0.011 256.889 256.896 velocity_verlet 10 3.0 0.002 0.003 208.942 208.950 scf_env_do_scf_inner_loop 116 6.6 0.004 0.008 132.856 132.857 init_scf_loop 11 6.9 0.000 0.000 123.751 123.754 prepare_preconditioner 11 7.9 0.000 0.000 118.963 118.988 make_preconditioner 11 8.9 0.000 0.000 118.963 118.988 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.542 116.097 qs_scf_new_mos 116 7.6 0.001 0.001 89.690 89.748 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.689 89.747 ot_scf_mini 116 9.6 0.004 0.004 84.865 84.870 dbcsr_multiply_generic 2488 12.5 0.211 0.224 83.555 83.938 cp_fm_upper_to_full 105 14.8 52.823 75.203 52.823 75.203 multiply_cannon 2488 13.5 0.675 0.705 60.608 62.228 multiply_cannon_loop 2488 14.5 1.039 1.063 56.606 57.715 ot_mini 116 10.6 0.001 0.001 43.758 43.765 dbcsr_complete_redistribute 395 12.7 3.993 4.033 29.327 41.989 copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.841 38.492 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.378 35.918 rebuild_ks_matrix 127 8.3 0.001 0.001 33.685 33.695 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.684 33.694 mp_alltoall_i22 714 14.1 21.132 33.651 21.132 33.651 cp_fm_cholesky_invert 11 10.9 33.453 33.460 33.453 33.460 mp_waitall_1 102888 16.8 27.748 32.273 27.748 32.273 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.261 31.275 qs_ot_get_p 127 10.4 0.001 0.001 26.086 26.121 qs_ot_get_derivative 116 11.6 0.002 0.002 24.578 24.581 qs_ot_p2m_diag 83 11.4 0.879 0.884 22.031 22.055 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.231 20.233 make_m2s 4976 13.5 0.075 0.078 18.507 19.975 multiply_cannon_metrocomm3 9952 15.5 0.024 0.026 18.596 19.726 make_images 4976 14.5 3.055 3.252 18.028 19.497 ot_diis_step 116 11.6 0.022 0.023 19.157 19.157 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.514 18.596 apply_single 127 13.6 0.001 0.001 18.513 18.596 multiply_cannon_multrec 9952 15.5 10.209 12.026 17.914 17.962 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.996 16.997 cp_fm_diag_elpa_base 83 14.4 12.565 14.180 16.992 16.992 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.430 16.442 calculate_rho_elec 127 8.7 0.477 0.478 16.430 16.441 sum_up_and_integrate 127 10.3 0.002 0.002 15.995 16.083 integrate_v_rspace 127 11.3 0.004 0.005 15.933 16.021 init_scf_run 11 5.9 0.003 0.024 14.358 14.359 scf_env_initial_rho_setup 11 6.9 0.001 0.002 14.355 14.359 multiply_cannon_sync_h2d 9952 15.5 14.198 14.232 14.198 14.232 hybrid_alltoall_any 5162 16.4 1.301 3.065 10.654 13.029 make_images_data 4976 15.5 0.064 0.069 10.400 12.649 pw_transfer 1535 11.6 0.095 0.096 11.315 11.324 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 11.079 11.088 fft_wrap_pw1pw2_140 519 13.2 3.013 3.066 9.849 9.859 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.755 9.765 dbcsr_mm_accdrv_process 20602 16.0 4.177 5.802 7.457 9.337 cp_fm_cholesky_decompose 22 10.9 9.104 9.120 9.104 9.120 wfi_extrapolate 11 7.9 0.001 0.001 8.966 8.966 grid_integrate_task_list 127 12.3 8.493 8.692 8.493 8.692 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.609 8.634 qs_energies_init_hamiltonians 11 5.9 0.048 0.075 8.172 8.173 density_rs2pw 127 9.7 0.005 0.005 7.478 7.524 mp_alltoall_d11v 2407 14.1 6.982 7.122 6.982 7.122 calculate_dm_sparse 127 9.5 0.001 0.001 6.684 6.760 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.676 6.701 grid_collocate_task_list 127 9.7 6.367 6.451 6.367 6.451 fft3d_ps 1281 14.7 2.826 2.845 6.373 6.408 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.149 6.197 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.137000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2878.363636, yerr=166.332237 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 1.259999E+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 255646. MP_Allreduce 3139 6114. 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 0.030 0.040 84.742 84.742 qs_energies 1 2.0 0.000 0.000 84.208 84.216 ls_scf 1 3.0 0.000 0.000 83.262 83.270 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.342 72.505 multiply_cannon 111 7.7 0.017 0.020 55.774 56.924 multiply_cannon_loop 111 8.7 0.225 0.243 52.371 53.616 ls_scf_main 1 4.0 0.000 0.000 52.102 52.102 density_matrix_trs4 2 5.0 0.002 0.003 46.589 46.686 ls_scf_init_scf 1 4.0 0.000 0.000 28.142 28.143 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.021 27.074 mp_waitall_1 11031 10.9 22.458 25.422 22.458 25.422 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.931 24.948 multiply_cannon_multrec 2664 9.7 8.141 8.984 15.539 17.374 multiply_cannon_sync_h2d 2664 9.7 13.399 14.840 13.399 14.840 make_m2s 222 7.7 0.008 0.010 12.983 13.469 make_images 222 8.7 0.098 0.109 12.961 13.450 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.805 12.305 make_images_data 222 9.7 0.004 0.005 7.570 8.170 hybrid_alltoall_any 227 10.6 0.215 1.842 6.492 8.031 dbcsr_mm_accdrv_process 4760 10.4 0.597 0.713 7.016 7.994 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.410 7.296 dbcsr_mm_accdrv_process_sort 4760 11.4 6.220 7.105 6.220 7.105 calculate_norms 4752 9.8 5.493 6.152 5.493 6.152 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.005 5.152 mp_sum_l 887 5.1 3.042 4.608 3.042 4.608 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.284 3.612 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.057 3.526 mp_irecv_dv 6231 10.9 2.040 3.512 2.040 3.512 make_images_sizes 222 9.7 0.000 0.000 0.784 3.490 mp_alltoall_i44 222 10.7 0.784 3.489 0.784 3.489 arnoldi_extremal 4 6.8 0.000 0.000 3.186 3.211 arnoldi_normal_ev 4 7.8 0.001 0.003 3.186 3.211 build_subspace 16 8.4 0.009 0.012 3.091 3.093 ls_scf_post 1 4.0 0.000 0.000 3.019 3.027 ls_scf_store_result 1 5.0 0.000 0.000 2.829 2.878 dbcsr_special_finalize 555 9.7 0.005 0.006 2.275 2.693 dbcsr_merge_single_wm 555 10.7 0.465 0.589 2.267 2.685 make_images_pack 222 9.7 2.207 2.623 2.209 2.625 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.305 2.546 dbcsr_sort_data 658 11.4 2.060 2.485 2.060 2.485 dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.456 2.066 2.458 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.293 2.349 buffer_matrices_ensure_size 222 8.7 1.761 2.081 1.761 2.081 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.767 1.768 rebuild_ks_matrix 3 7.3 0.000 0.000 1.758 1.759 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.007 1.758 1.759 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.742000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 2.173055E+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 266673. MP_Allreduce 3138 10075. 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 0.024 0.042 89.981 89.983 qs_energies 1 2.0 0.000 0.000 89.447 89.453 ls_scf 1 3.0 0.000 0.000 88.112 88.118 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.387 74.694 multiply_cannon 111 7.7 0.027 0.039 52.680 57.287 ls_scf_main 1 4.0 0.000 0.000 54.645 54.650 multiply_cannon_loop 111 8.7 0.135 0.145 49.886 53.525 density_matrix_trs4 2 5.0 0.002 0.003 49.017 49.243 mp_waitall_1 9105 10.9 20.569 30.809 20.569 30.809 ls_scf_init_scf 1 4.0 0.000 0.000 29.769 29.774 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.577 28.675 multiply_cannon_multrec 1332 9.7 13.441 16.903 22.751 27.290 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.219 26.231 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.339 21.234 make_m2s 222 7.7 0.006 0.008 15.085 15.625 make_images 222 8.7 1.368 1.704 15.054 15.595 dbcsr_mm_accdrv_process 4041 10.4 0.330 0.504 8.903 10.444 dbcsr_mm_accdrv_process_sort 4041 11.4 8.421 9.914 8.421 9.914 make_images_data 222 9.7 0.004 0.005 8.761 9.615 hybrid_alltoall_any 227 10.6 0.542 2.534 8.107 9.441 mp_sum_l 887 5.1 5.151 8.530 5.151 8.530 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.214 7.715 mp_irecv_dv 3311 11.0 3.194 7.661 3.194 7.661 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.896 6.743 calculate_norms 2376 9.8 6.062 6.684 6.062 6.684 multiply_cannon_sync_h2d 1332 9.7 4.913 6.347 4.913 6.347 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.895 5.158 arnoldi_extremal 4 6.8 0.000 0.000 4.608 4.629 arnoldi_normal_ev 4 7.8 0.001 0.005 4.608 4.629 build_subspace 16 8.4 0.014 0.021 4.360 4.363 ls_scf_post 1 4.0 0.000 0.000 3.697 3.702 ls_scf_store_result 1 5.0 0.000 0.000 3.400 3.520 dbcsr_matrix_vector_mult 304 9.0 0.010 0.023 3.118 3.353 dbcsr_matrix_vector_mult_local 304 10.0 2.740 3.222 2.742 3.224 mp_allgather_i34 111 8.7 0.788 3.050 0.788 3.050 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.579 2.663 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.114 2.486 dbcsr_data_new 4174 10.1 2.115 2.407 2.115 2.407 make_images_pack 222 9.7 1.818 2.123 1.820 2.125 dbcsr_sort_data 436 11.2 1.831 2.069 1.831 2.069 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.851 1.853 rebuild_ks_matrix 3 7.3 0.000 0.000 1.838 1.841 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.008 1.838 1.841 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.983000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 2.818953E+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 265448. MP_Allreduce 3138 10896. 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 0.064 0.071 92.701 92.701 qs_energies 1 2.0 0.000 0.000 92.047 92.050 ls_scf 1 3.0 0.000 0.000 90.629 90.633 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.380 75.705 ls_scf_main 1 4.0 0.000 0.000 56.711 56.715 multiply_cannon 111 7.7 0.030 0.057 51.958 56.048 multiply_cannon_loop 111 8.7 0.116 0.130 49.165 53.495 density_matrix_trs4 2 5.0 0.002 0.003 50.812 50.964 mp_waitall_1 7281 11.0 23.677 33.664 23.677 33.664 ls_scf_init_scf 1 4.0 0.000 0.000 30.291 30.294 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.080 29.163 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.691 26.702 multiply_cannon_multrec 888 9.7 12.621 15.707 21.194 24.664 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.199 23.144 make_m2s 222 7.7 0.006 0.008 16.553 17.359 make_images 222 8.7 1.580 1.861 16.515 17.317 make_images_data 222 9.7 0.004 0.004 9.678 10.827 hybrid_alltoall_any 227 10.6 0.642 2.944 9.201 10.509 dbcsr_mm_accdrv_process 3754 10.4 0.305 0.526 8.110 9.376 mp_sum_l 887 5.1 5.169 9.161 5.169 9.161 dbcsr_mm_accdrv_process_sort 3754 11.4 7.670 8.850 7.670 8.850 multiply_cannon_sync_h2d 888 9.7 6.016 7.458 6.016 7.458 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.016 7.333 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.500 7.160 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.447 7.126 mp_irecv_dv 2335 11.1 2.483 7.112 2.483 7.112 arnoldi_extremal 4 6.8 0.000 0.000 5.081 5.096 arnoldi_normal_ev 4 7.8 0.001 0.005 5.081 5.095 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.736 4.945 build_subspace 16 8.4 0.014 0.020 4.775 4.781 calculate_norms 1584 9.8 4.334 4.745 4.334 4.745 mp_allgather_i34 111 8.7 0.914 3.839 0.914 3.839 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.444 3.779 ls_scf_post 1 4.0 0.000 0.000 3.628 3.633 dbcsr_matrix_vector_mult_local 304 10.0 3.024 3.605 3.026 3.607 ls_scf_store_result 1 5.0 0.000 0.000 3.377 3.452 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.837 2.932 dbcsr_data_new 4116 9.9 2.105 2.434 2.105 2.434 make_images_sizes 222 9.7 0.000 0.000 1.055 2.191 mp_alltoall_i44 222 10.7 1.054 2.191 1.054 2.191 dbcsr_sort_data 325 11.1 1.875 2.147 1.875 2.147 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.902 1.904 rebuild_ks_matrix 3 7.3 0.000 0.000 1.884 1.886 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.884 1.886 make_images_pack 222 9.7 1.623 1.873 1.626 1.876 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.701000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2212.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 3.322941E+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 266673. MP_Allreduce 3138 13030. 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 0.076 0.084 97.055 97.056 qs_energies 1 2.0 0.000 0.000 96.345 96.351 ls_scf 1 3.0 0.000 0.000 94.697 94.703 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.445 78.675 ls_scf_main 1 4.0 0.000 0.000 58.746 58.747 multiply_cannon 111 7.7 0.042 0.097 51.564 56.858 density_matrix_trs4 2 5.0 0.002 0.003 52.617 52.732 multiply_cannon_loop 111 8.7 0.152 0.170 46.457 49.568 ls_scf_init_scf 1 4.0 0.000 0.000 32.688 32.690 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.440 31.523 mp_waitall_1 6369 11.0 22.460 29.931 22.460 29.931 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.997 29.015 multiply_cannon_multrec 1332 9.7 14.191 17.479 22.104 25.494 make_m2s 222 7.7 0.006 0.008 21.095 22.543 make_images 222 8.7 3.144 3.616 21.045 22.495 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.099 17.772 make_images_data 222 9.7 0.004 0.004 11.759 13.380 hybrid_alltoall_any 227 10.6 0.798 3.801 11.069 13.005 dbcsr_mm_accdrv_process 3641 10.4 0.287 0.477 7.561 9.093 dbcsr_mm_accdrv_process_sort 3641 11.4 7.121 8.597 7.121 8.597 mp_sum_l 887 5.1 4.196 7.491 4.196 7.491 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.093 6.143 mp_irecv_dv 3229 10.9 2.068 6.062 2.068 6.062 multiply_cannon_sync_h2d 1332 9.7 5.448 6.029 5.448 6.029 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.252 5.805 arnoldi_extremal 4 6.8 0.000 0.000 5.233 5.249 arnoldi_normal_ev 4 7.8 0.001 0.005 5.233 5.249 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.433 5.167 build_subspace 16 8.4 0.014 0.021 4.894 4.903 mp_allgather_i34 111 8.7 2.218 4.718 2.218 4.718 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.547 4.660 calculate_norms 2376 9.8 4.188 4.550 4.188 4.550 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.613 3.888 dbcsr_matrix_vector_mult_local 304 10.0 3.198 3.691 3.200 3.692 dbcsr_sort_data 658 11.4 3.129 3.468 3.129 3.468 ls_scf_post 1 4.0 0.000 0.000 3.263 3.269 dbcsr_special_finalize 555 9.7 0.006 0.007 2.872 3.204 dbcsr_merge_single_wm 555 10.7 0.541 0.667 2.864 3.196 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.023 3.098 ls_scf_store_result 1 5.0 0.000 0.000 3.007 3.064 dbcsr_data_release 10477 10.7 1.569 2.437 1.569 2.437 dbcsr_finalize 304 7.8 0.049 0.061 1.806 2.003 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.944 1.946 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.056000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2723.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 4.756689E+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 265536. MP_Allreduce 3129 15263. 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 0.036 0.054 92.206 92.207 qs_energies 1 2.0 0.000 0.000 91.397 91.402 ls_scf 1 3.0 0.000 0.000 89.484 89.488 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.980 71.178 ls_scf_main 1 4.0 0.000 0.000 56.764 56.764 multiply_cannon 111 7.7 0.092 0.137 52.926 56.226 multiply_cannon_loop 111 8.7 0.088 0.095 50.334 51.623 density_matrix_trs4 2 5.0 0.002 0.003 49.783 49.840 ls_scf_init_scf 1 4.0 0.000 0.000 29.296 29.298 mp_waitall_1 5436 11.0 24.643 28.686 24.643 28.686 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.019 28.047 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.928 25.945 multiply_cannon_multrec 444 9.7 13.686 16.575 20.782 22.107 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.961 15.904 make_m2s 222 7.7 0.005 0.005 13.461 14.408 make_images 222 8.7 2.039 2.483 13.394 14.338 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.289 13.448 hybrid_alltoall_any 227 10.6 0.801 3.800 8.117 9.671 make_images_data 222 9.7 0.003 0.004 8.205 9.664 multiply_cannon_sync_h2d 444 9.7 6.809 7.974 6.809 7.974 dbcsr_mm_accdrv_process 3003 10.4 0.364 0.413 6.783 7.907 dbcsr_mm_accdrv_process_sort 3003 11.4 6.419 7.504 6.419 7.504 arnoldi_extremal 4 6.8 0.000 0.000 5.844 5.861 arnoldi_normal_ev 4 7.8 0.002 0.005 5.844 5.861 build_subspace 16 8.4 0.015 0.020 5.445 5.453 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.401 4.609 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.201 4.397 dbcsr_matrix_vector_mult_local 304 10.0 3.724 4.192 3.726 4.194 mp_sum_l 887 5.1 2.595 4.106 2.595 4.106 mp_allgather_i34 111 8.7 1.167 3.717 1.167 3.717 calculate_norms 792 9.8 3.617 3.702 3.617 3.702 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.554 3.630 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.538 3.616 mp_irecv_dv 1241 11.2 1.526 3.586 1.526 3.586 ls_scf_post 1 4.0 0.000 0.000 3.424 3.429 ls_scf_store_result 1 5.0 0.000 0.000 3.202 3.250 make_images_sizes 222 9.7 0.000 0.000 0.872 3.188 mp_alltoall_i44 222 10.7 0.871 3.187 0.871 3.187 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.794 3.013 dbcsr_finalize 304 7.8 0.062 0.077 2.194 2.318 dbcsr_data_new 4608 9.7 1.780 2.305 1.780 2.305 dbcsr_merge_all 275 8.9 0.478 0.536 2.051 2.151 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.065 2.066 rebuild_ks_matrix 3 7.3 0.000 0.000 2.031 2.032 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.031 2.032 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 1.897 1.897 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.207000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3783.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_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 8.881721E+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 284089. MP_Allreduce 3123 21388. 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 0.120 0.141 109.827 109.827 qs_energies 1 2.0 0.000 0.000 108.312 108.315 ls_scf 1 3.0 0.000 0.000 105.261 105.264 dbcsr_multiply_generic 111 6.7 0.024 0.027 78.707 78.849 ls_scf_main 1 4.0 0.000 0.000 64.021 64.022 density_matrix_trs4 2 5.0 0.002 0.003 55.026 55.097 multiply_cannon 111 7.7 0.140 0.201 52.352 54.384 multiply_cannon_loop 111 8.7 0.098 0.099 49.342 49.920 ls_scf_init_scf 1 4.0 0.000 0.000 37.420 37.421 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.887 35.898 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 33.160 33.165 mp_waitall_1 4527 11.1 22.575 26.189 22.575 26.189 make_m2s 222 7.7 0.005 0.005 22.694 23.807 make_images 222 8.7 3.569 3.866 22.587 23.698 multiply_cannon_multrec 444 9.7 17.877 18.556 22.527 23.215 hybrid_alltoall_any 227 10.6 1.652 3.609 12.778 15.816 make_images_data 222 9.7 0.003 0.004 13.083 15.255 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.891 14.738 multiply_cannon_sync_h2d 444 9.7 8.789 8.844 8.789 8.844 arnoldi_extremal 4 6.8 0.000 0.000 7.593 7.600 arnoldi_normal_ev 4 7.8 0.003 0.009 7.593 7.600 build_subspace 16 8.4 0.026 0.036 7.029 7.038 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.589 5.740 dbcsr_matrix_vector_mult_local 304 10.0 5.108 5.412 5.111 5.415 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.097 5.181 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.900 5.151 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.353 4.459 4.596 compute_matrix_preconditioner 1 6.0 0.002 0.002 4.360 4.365 dbcsr_mm_accdrv_process_sort 1814 11.4 4.123 4.264 4.123 4.264 acc_transpose_blocks 444 9.7 0.003 0.003 3.410 3.869 ls_scf_post 1 4.0 0.000 0.000 3.820 3.824 make_images_sizes 222 9.7 0.000 0.000 1.494 3.792 mp_alltoall_i44 222 10.7 1.493 3.792 1.493 3.792 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 3.327 3.785 jit_kernel_transpose 1 13.0 3.322 3.780 3.322 3.780 mp_allgather_i34 111 8.7 1.126 3.699 1.126 3.699 ls_scf_store_result 1 5.0 0.000 0.000 3.534 3.568 calculate_norms 792 9.8 3.233 3.282 3.233 3.282 dbcsr_finalize 304 7.8 0.082 0.089 3.067 3.169 qs_energies_init_hamiltonians 1 3.0 0.047 0.061 3.018 3.018 dbcsr_merge_all 275 8.9 0.883 0.917 2.853 2.945 dbcsr_complete_redistribute 5 7.6 1.430 1.478 2.746 2.856 dbcsr_sort_data 325 11.1 2.437 2.498 2.437 2.498 matrix_ls_to_qs 2 6.0 0.000 0.000 2.392 2.494 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.449 2.451 rebuild_ks_matrix 3 7.3 0.000 0.000 2.383 2.385 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.007 2.383 2.385 dbcsr_data_new 6591 9.6 1.863 2.344 1.863 2.344 dbcsr_new_transposed 4 7.5 0.241 0.252 2.310 2.324 dbcsr_frobenius_norm 74 6.6 2.054 2.131 2.190 2.222 dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.209 dbcsr_add_anytype 103 7.2 0.859 0.893 2.125 2.209 dbcsr_data_release 12724 10.6 1.971 2.201 1.971 2.201 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.827000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7002.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/667ecb8f0e6e80168a18d8111a7f898306f2f95b_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 590.876672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4806638. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.075 237.641 237.643 qs_mol_dyn_low 1 2.0 0.003 0.018 235.912 236.426 qs_forces 5 3.8 0.034 0.050 235.784 235.785 qs_energies 5 4.8 0.027 0.088 232.604 232.657 scf_env_do_scf 5 5.8 0.000 0.002 216.946 216.949 scf_env_do_scf_inner_loop 105 6.6 0.005 0.049 189.084 189.099 qs_scf_new_mos 105 7.6 0.001 0.001 146.068 146.303 qs_scf_loop_do_ot 105 8.6 0.001 0.001 146.067 146.302 ot_scf_mini 105 9.6 0.003 0.004 136.003 136.225 dbcsr_multiply_generic 1445 12.2 0.128 0.137 135.437 136.037 multiply_cannon 1445 13.2 0.275 0.285 115.539 117.672 multiply_cannon_loop 1445 14.2 2.840 2.988 113.810 115.658 velocity_verlet 4 3.0 0.012 0.050 110.385 110.385 ot_mini 105 10.6 0.001 0.001 61.192 61.322 qs_ot_get_p 112 10.4 0.001 0.001 44.644 45.005 mp_waitall_1 488190 16.1 36.129 44.994 36.129 44.994 multiply_cannon_multrec 69360 15.2 29.872 34.781 39.882 44.914 qs_ot_get_derivative 55 11.6 0.001 0.001 39.420 39.578 multiply_cannon_metrocomm3 69360 15.2 0.200 0.215 26.289 34.927 multiply_cannon_sync_h2d 69360 15.2 28.795 33.578 28.795 33.578 qs_ot_p2m_diag 40 11.0 0.022 0.054 33.186 33.347 rebuild_ks_matrix 110 8.4 0.000 0.000 30.664 30.836 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.036 30.664 30.835 cp_dbcsr_syevd 40 12.0 0.002 0.002 29.899 29.902 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.153 28.308 init_scf_loop 7 6.6 0.001 0.039 27.812 27.814 cp_fm_syevd 40 13.0 0.000 0.000 24.577 24.724 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.022 23.412 apply_single 62 13.6 0.000 0.000 23.022 23.412 prepare_preconditioner 7 7.6 0.000 0.000 22.543 22.578 make_preconditioner 7 8.6 0.001 0.047 22.543 22.578 ot_new_cg_direction 55 11.6 0.001 0.001 21.050 21.050 cp_fm_redistribute_end 40 14.0 9.868 19.678 9.873 19.679 cp_fm_syevd_base 40 14.0 9.797 19.608 9.797 19.608 qs_rho_update_rho_low 110 7.6 0.001 0.001 18.598 19.003 calculate_rho_elec 110 8.6 0.030 0.032 18.598 19.002 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.983 15.201 make_full_inverse_cholesky 7 9.6 0.000 0.000 15.051 15.119 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.206 14.305 pw_transfer 1645 12.4 0.079 0.101 13.243 13.490 mp_sum_l 4764 12.2 12.469 13.394 12.469 13.394 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 13.105 13.356 density_rs2pw 110 9.6 0.005 0.007 12.633 13.050 init_scf_run 5 5.8 0.000 0.003 12.778 12.779 scf_env_initial_rho_setup 5 6.8 0.002 0.003 12.778 12.779 calculate_dm_sparse 110 9.5 0.000 0.001 11.727 11.924 fft_wrap_pw1pw2_240 915 15.0 1.140 1.215 11.594 11.825 qs_vxc_create 110 10.4 0.004 0.047 11.351 11.390 dbcsr_mm_accdrv_process 154766 15.8 6.212 6.473 9.877 10.755 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.569 10.648 cp_fm_cholesky_invert 7 10.6 10.391 10.399 10.391 10.399 fft3d_pb 915 16.0 2.368 2.577 9.819 10.010 check_diag 80 13.5 8.686 8.944 9.789 9.920 transfer_rs2pw 445 10.6 0.007 0.008 8.971 9.437 sum_up_and_integrate 60 10.3 0.001 0.002 9.149 9.171 integrate_v_rspace 60 11.3 0.002 0.002 9.132 9.155 acc_transpose_blocks 69360 15.2 0.354 0.373 7.996 8.542 multiply_cannon_metrocomm1 69360 15.2 0.097 0.104 4.902 8.087 xc_rho_set_and_dset_create 110 12.4 0.077 0.100 7.817 8.084 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 8.007 8.025 calculate_first_density_matrix 1 7.0 0.000 0.013 7.747 7.768 xc_vxc_pw_create 60 11.3 0.040 0.093 7.677 7.717 make_m2s 2890 13.2 0.079 0.087 6.989 7.544 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.458 7.512 make_images 2890 14.2 0.241 0.261 6.882 7.438 make_full_single_inverse 7 9.6 0.001 0.002 7.209 7.243 mp_alltoall_z22v 2340 17.7 6.894 7.144 6.894 7.144 xc_pw_derive 510 13.4 0.005 0.006 7.020 7.096 acc_transpose_blocks_kernels 69360 16.2 0.850 0.893 5.254 5.690 potential_pw2rs 60 12.3 0.003 0.003 5.237 5.301 mp_waitany 7680 13.5 4.671 5.258 4.671 5.258 jit_kernel_transpose 5 15.0 4.404 4.810 4.404 4.810 multiply_cannon_metrocomm4 67915 15.2 0.184 0.203 2.020 4.797 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=237.643000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.800000, yerr=2.561250 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 667ecb8f0e6e80168a18d8111a7f898306f2f95b Summary: empty Status: OK