=== 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: c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.09.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/01 job id: 41962516 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/02 job id: 41962517 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/03 job id: 41962518 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/04 job id: 41962520 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/05 job id: 41962521 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/06 job id: 41962523 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/07 job id: 41962526 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/08 job id: 41962529 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/09 job id: 41962532 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/10 job id: 41962534 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/11 job id: 41962536 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/12 job id: 41962538 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/13 job id: 41962540 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/14 job id: 41962541 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/15 job id: 41962542 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/16 job id: 41962543 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/17 job id: 41962544 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/18 job id: 41962545 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/19 job id: 41962546 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/20 job id: 41962547 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/21 job id: 41962549 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/22 job id: 41962550 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/23 job id: 41962551 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/24 job id: 41962552 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/25 job id: 41962553 --- 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/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/26 job id: 41962554 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.036 135.938 135.939 farming_run 1 2.0 135.455 135.456 135.905 135.910 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.450156E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 489 2263609. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 116.769 116.770 qs_energies 1 2.0 0.000 0.000 116.489 116.492 mp2_main 1 3.0 0.000 0.000 114.470 114.474 mp2_gpw_main 1 4.0 0.020 0.027 113.440 113.443 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 93.766 94.328 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.474 56.037 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.172 41.781 47.320 get_2c_integrals 1 6.0 0.000 0.001 37.257 38.119 integrate_v_rspace 273 8.0 0.437 0.449 25.136 30.278 pw_transfer 6555 10.6 0.372 0.381 27.356 27.973 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.031 26.645 grid_integrate_task_list 273 9.0 20.947 26.565 20.947 26.565 fft_wrap_pw1pw2_100 2178 12.4 1.191 1.470 23.594 24.203 rpa_ri_compute_en 1 5.0 0.010 0.012 19.562 19.752 compute_2c_integrals 1 7.0 0.002 0.003 19.726 19.726 compute_2c_integrals_loop_lm 1 8.0 0.004 0.005 18.883 19.384 mp2_eri_2c_integrate_gpw 1 9.0 2.385 2.438 18.879 19.381 cp_fm_cholesky_decompose 12 8.2 17.713 18.586 17.713 18.586 cholesky_decomp 1 7.0 0.000 0.000 16.372 17.221 fft3d_s 5443 13.4 16.123 16.705 16.145 16.726 ao_to_mo_and_store_B_mult_1 272 7.0 10.860 15.598 10.860 15.598 calculate_wavefunction 272 8.0 5.428 5.585 12.558 13.175 rpa_num_int 1 6.0 0.000 0.002 10.816 10.825 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.766 10.781 calc_mat_Q 8 8.0 0.000 0.000 9.374 9.468 contract_S_to_Q 8 9.0 0.000 0.000 8.794 8.886 calc_potential_gpw 544 9.5 0.005 0.006 8.297 8.662 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.229 8.567 parallel_gemm_fm 14 9.1 0.000 0.000 8.382 8.450 parallel_gemm_fm_cosma 14 10.1 8.382 8.450 8.382 8.450 potential_pw2rs 545 10.0 0.108 0.110 7.666 8.327 create_integ_mat 1 6.0 0.014 0.028 8.078 8.087 collocate_single_gaussian 272 10.0 0.040 0.043 7.442 7.716 array2fm 1 7.0 0.000 0.000 6.640 7.168 pw_scatter_s 2720 13.7 4.453 4.636 4.453 4.636 pw_gather_s 2722 13.2 3.894 4.319 3.894 4.319 array2fm_buffer_send 1 8.0 3.013 3.134 3.013 3.134 pw_poisson_solve 545 10.5 1.135 1.192 2.167 2.353 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.442291, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2721.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.035 397.662 397.664 farming_run 1 2.0 396.998 397.003 397.623 397.625 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.224897E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1825 23678. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 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 0.012 0.029 210.541 210.541 qs_energies 1 2.0 0.000 0.000 210.285 210.291 scf_env_do_scf 1 3.0 0.000 0.000 106.419 106.419 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.477 105.485 rebuild_ks_matrix 4 6.0 0.000 0.000 105.476 105.484 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 105.476 105.484 hfx_ks_matrix 4 8.0 0.001 0.001 105.095 105.099 integrate_four_center 4 9.0 0.144 0.457 105.095 105.098 mp2_main 1 3.0 0.000 0.000 103.584 103.590 mp2_gpw_main 1 4.0 0.045 0.085 102.649 102.659 integrate_four_center_main 4 10.0 0.113 0.503 96.403 99.574 integrate_four_center_bin 264 11.0 96.290 99.225 96.290 99.225 init_scf_loop 1 4.0 0.000 0.000 92.067 92.067 mp2_ri_gpw_compute_in 1 5.0 0.072 0.109 75.356 76.521 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.011 54.619 55.774 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.163 42.229 47.464 integrate_v_rspace 95 8.0 0.398 0.571 28.582 33.616 pw_transfer 2240 10.6 0.143 0.160 29.882 30.287 fft_wrap_pw1pw2 1868 11.4 0.018 0.019 28.894 29.294 grid_integrate_task_list 95 9.0 23.865 29.099 23.865 29.099 mp2_ri_gpw_compute_en 1 5.0 0.055 0.062 27.114 29.023 ao_to_mo_and_store_B_mult_1 91 7.0 10.705 27.079 10.705 27.079 fft_wrap_pw1pw2_100 730 12.4 1.273 1.459 26.646 27.071 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.836 1.889 25.304 25.315 get_2c_integrals 1 6.0 0.004 0.033 20.354 20.684 compute_2c_integrals 1 7.0 0.004 0.008 19.278 19.301 compute_2c_integrals_loop_lm 1 8.0 0.009 0.039 18.850 19.162 mp2_eri_2c_integrate_gpw 1 9.0 1.755 1.879 18.841 19.161 fft3d_s 1823 13.4 18.434 18.940 18.448 18.952 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.350 14.350 calculate_wavefunction 91 8.0 2.032 2.069 9.756 9.984 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.583 8.748 9.377 potential_pw2rs 186 10.0 0.034 0.035 8.654 9.230 local_gemm 172 8.0 8.191 8.819 8.191 8.819 mp2_ri_gpw_compute_en_comm 22 7.0 0.512 0.540 8.329 8.693 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.227 8.575 collocate_single_gaussian 91 10.0 0.017 0.034 7.869 8.146 calc_potential_gpw 182 9.5 0.002 0.002 7.892 8.077 mp_sendrecv_dm3 2068 8.0 6.333 6.722 6.333 6.722 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.432 6.347 6.432 mp_sync 38 10.4 3.560 5.889 3.560 5.889 pw_gather_s 912 13.2 4.922 5.400 4.922 5.400 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.641959, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 450.904064E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.026 59.523 59.524 qs_mol_dyn_low 1 2.0 0.003 0.003 59.336 59.344 qs_forces 11 3.9 0.002 0.003 59.231 59.232 qs_energies 11 4.9 0.002 0.002 57.732 57.743 scf_env_do_scf 11 5.9 0.000 0.001 51.527 51.527 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 49.396 49.396 dbcsr_multiply_generic 2286 12.5 0.093 0.096 36.655 37.089 qs_scf_new_mos 108 7.5 0.000 0.001 36.734 37.005 qs_scf_loop_do_ot 108 8.5 0.000 0.001 36.734 37.004 ot_scf_mini 108 9.5 0.002 0.002 34.988 35.161 velocity_verlet 10 3.0 0.001 0.001 29.614 29.615 multiply_cannon 2286 13.5 0.178 0.185 27.328 28.755 multiply_cannon_loop 2286 14.5 1.482 1.549 26.150 27.699 ot_mini 108 10.5 0.001 0.001 21.858 22.125 qs_ot_get_derivative 108 11.5 0.001 0.001 18.510 18.697 mp_waitall_1 267858 16.1 11.090 16.732 11.090 16.732 multiply_cannon_metrocomm3 54864 15.5 0.065 0.070 6.356 13.406 multiply_cannon_multrec 54864 15.5 4.153 6.464 7.410 10.816 rebuild_ks_matrix 119 8.3 0.000 0.000 8.947 9.075 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.946 9.074 qs_ot_get_p 119 10.4 0.001 0.001 8.103 8.411 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.993 8.114 mp_sum_l 7207 12.9 5.730 7.470 5.730 7.470 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.708 7.152 multiply_cannon_sync_h2d 54864 15.5 5.796 6.991 5.796 6.991 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.167 6.265 qs_rho_update_rho_low 119 7.7 0.000 0.001 5.661 5.792 calculate_rho_elec 119 8.7 0.011 0.016 5.661 5.792 sum_up_and_integrate 119 10.3 0.012 0.015 5.350 5.356 integrate_v_rspace 119 11.3 0.002 0.002 5.337 5.344 init_scf_run 11 5.9 0.000 0.001 4.978 4.978 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.978 4.978 dbcsr_mm_accdrv_process 76910 16.1 1.180 1.809 3.182 4.404 multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 2.566 4.015 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.967 4.011 rs_pw_transfer 974 11.9 0.012 0.013 3.747 3.930 make_m2s 4572 13.5 0.053 0.056 3.284 3.409 density_rs2pw 119 9.7 0.004 0.004 3.246 3.337 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.133 3.335 apply_single 119 13.6 0.000 0.000 3.132 3.335 make_images 4572 14.5 0.133 0.138 3.202 3.327 calculate_dm_sparse 119 9.5 0.000 0.000 2.955 3.114 cp_dbcsr_syevd 50 12.0 0.002 0.003 3.085 3.086 ot_diis_step 108 11.5 0.006 0.006 3.024 3.027 calculate_first_density_matrix 1 7.0 0.000 0.001 2.825 2.829 mp_alltoall_d11v 2130 13.8 2.548 2.676 2.548 2.676 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.602 2.671 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.510 2.515 jit_kernel_multiply 13 15.8 1.939 2.513 1.939 2.513 pw_transfer 1439 11.6 0.051 0.056 2.314 2.486 cp_fm_redistribute_end 50 14.0 2.221 2.422 2.230 2.430 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.239 2.414 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.402 2.404 potential_pw2rs 119 12.3 0.004 0.004 2.332 2.371 cp_fm_diag_elpa_base 50 14.0 0.192 2.326 0.193 2.336 acc_transpose_blocks 54864 15.5 0.222 0.237 1.856 2.323 fft3d_ps 1201 14.6 0.359 0.459 2.019 2.183 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.123 2.175 mp_sum_d 4129 12.0 1.589 2.149 1.589 2.149 grid_integrate_task_list 119 12.3 2.019 2.120 2.019 2.120 init_scf_loop 11 6.9 0.000 0.000 2.112 2.112 make_images_sizes 4572 15.5 0.004 0.004 1.688 2.107 mp_alltoall_i44 4572 16.5 1.684 2.103 1.684 2.103 wfi_extrapolate 11 7.9 0.001 0.001 2.097 2.097 fft_wrap_pw1pw2_140 487 13.2 0.078 0.092 1.769 1.946 arnoldi_extremal 119 11.4 0.001 0.001 1.422 1.563 arnoldi_normal_ev 119 12.4 0.002 0.002 1.422 1.562 mp_waitany 12084 13.8 1.358 1.550 1.358 1.550 make_images_data 4572 15.5 0.037 0.042 0.931 1.407 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.373 1.398 mp_alltoall_z22v 1201 16.6 1.223 1.373 1.223 1.373 grid_collocate_task_list 119 9.7 1.286 1.350 1.286 1.350 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.865 1.290 rs_scatter_matrices 130 9.7 0.039 0.049 1.116 1.245 acc_transpose_blocks_kernels 54864 16.5 0.249 0.378 0.876 1.204 dbcsr_new_transposed 954 13.3 0.007 0.008 1.028 1.196 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=59.524000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.909091, yerr=1.504813 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 486.883328E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 717021. MP_ISendRecv 33558 37093. MP_Wait 40318 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 0.018 0.035 39.944 39.946 qs_mol_dyn_low 1 2.0 0.003 0.006 39.673 39.682 qs_forces 11 3.9 0.002 0.003 39.600 39.602 qs_energies 11 4.9 0.002 0.004 37.879 37.884 scf_env_do_scf 11 5.9 0.000 0.001 32.451 32.451 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.848 29.848 dbcsr_multiply_generic 2286 12.5 0.100 0.104 21.994 22.436 qs_scf_new_mos 108 7.5 0.001 0.001 20.450 20.703 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.450 20.702 ot_scf_mini 108 9.5 0.002 0.003 19.499 19.677 velocity_verlet 10 3.0 0.001 0.002 19.026 19.027 multiply_cannon 2286 13.5 0.209 0.215 16.593 18.194 multiply_cannon_loop 2286 14.5 0.899 0.984 15.389 17.024 ot_mini 108 10.5 0.001 0.002 12.227 12.465 mp_waitall_1 217478 16.2 6.561 11.670 6.561 11.670 qs_ot_get_derivative 108 11.5 0.001 0.003 9.714 9.891 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.256 9.841 multiply_cannon_multrec 27432 15.5 1.969 4.462 5.871 8.572 rebuild_ks_matrix 119 8.3 0.000 0.000 7.413 7.554 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.412 7.554 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.541 6.670 dbcsr_mm_accdrv_process 47894 16.0 2.937 5.109 3.832 5.667 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.724 4.571 qs_ot_get_p 119 10.4 0.001 0.002 4.305 4.531 sum_up_and_integrate 119 10.3 0.024 0.027 4.420 4.425 integrate_v_rspace 119 11.3 0.002 0.002 4.396 4.402 mp_sum_l 7207 12.9 2.219 4.216 2.219 4.216 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.070 4.171 apply_single 119 13.6 0.000 0.000 3.070 4.171 init_scf_run 11 5.9 0.000 0.001 4.083 4.083 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.082 4.083 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.815 3.862 calculate_rho_elec 119 8.7 0.021 0.024 3.814 3.861 rs_pw_transfer 974 11.9 0.010 0.011 2.936 3.093 make_m2s 4572 13.5 0.052 0.054 2.741 3.025 make_images 4572 14.5 0.201 0.237 2.654 2.936 multiply_cannon_sync_h2d 27432 15.5 2.195 2.826 2.195 2.826 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.758 2.779 init_scf_loop 11 6.9 0.000 0.000 2.580 2.581 jit_kernel_multiply 13 16.0 0.842 2.502 0.842 2.502 calculate_first_density_matrix 1 7.0 0.000 0.001 2.483 2.484 ot_diis_step 108 11.5 0.011 0.013 2.451 2.452 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.320 2.415 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.315 2.315 density_rs2pw 119 9.7 0.004 0.004 2.160 2.293 calculate_dm_sparse 119 9.5 0.000 0.000 2.110 2.188 potential_pw2rs 119 12.3 0.006 0.006 2.138 2.157 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.063 2.066 grid_integrate_task_list 119 12.3 1.832 1.947 1.832 1.947 pw_transfer 1439 11.6 0.063 0.067 1.905 1.934 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.929 1.930 cp_fm_redistribute_end 50 14.0 1.587 1.898 1.590 1.900 cp_fm_diag_elpa_base 50 14.0 0.300 1.834 0.307 1.863 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.815 1.845 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.804 1.841 make_images_data 4572 15.5 0.045 0.051 1.235 1.738 prepare_preconditioner 11 7.9 0.000 0.000 1.670 1.696 make_preconditioner 11 8.9 0.000 0.000 1.670 1.696 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.570 1.626 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.073 1.606 acc_transpose_blocks 27432 15.5 0.106 0.110 1.258 1.594 fft3d_ps 1201 14.6 0.497 0.549 1.521 1.549 wfi_extrapolate 11 7.9 0.001 0.002 1.547 1.547 mp_alltoall_d11v 2130 13.8 1.312 1.445 1.312 1.445 mp_allgather_i34 2286 14.5 0.646 1.435 0.646 1.435 fft_wrap_pw1pw2_140 487 13.2 0.076 0.083 1.359 1.390 grid_collocate_task_list 119 9.7 1.243 1.300 1.243 1.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.276 1.284 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.202 1.250 mp_sum_d 4129 12.0 0.634 1.068 0.634 1.068 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.049 1.051 acc_transpose_blocks_kernels 27432 16.5 0.180 0.268 0.732 0.994 make_images_sizes 4572 15.5 0.005 0.005 0.695 0.992 mp_alltoall_i44 4572 16.5 0.691 0.987 0.691 0.987 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.929 0.943 rs_pw_transfer_PW2RS_50 119 14.3 0.587 0.606 0.827 0.871 mp_alltoall_z22v 1201 16.6 0.780 0.852 0.780 0.852 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.946000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.727273, yerr=1.135454 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 520.871936E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.033 33.757 33.759 qs_mol_dyn_low 1 2.0 0.003 0.005 33.499 33.507 qs_forces 11 3.9 0.002 0.003 33.432 33.433 qs_energies 11 4.9 0.002 0.004 31.779 31.783 scf_env_do_scf 11 5.9 0.001 0.001 26.751 26.751 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.950 23.953 dbcsr_multiply_generic 2286 12.5 0.094 0.098 17.119 17.249 velocity_verlet 10 3.0 0.001 0.003 16.105 16.107 qs_scf_new_mos 108 7.5 0.001 0.001 15.455 15.479 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.455 15.478 ot_scf_mini 108 9.5 0.002 0.003 14.701 14.715 multiply_cannon 2286 13.5 0.195 0.201 13.352 14.241 multiply_cannon_loop 2286 14.5 0.638 0.664 12.444 13.416 ot_mini 108 10.5 0.001 0.001 9.139 9.154 qs_ot_get_derivative 108 11.5 0.001 0.001 7.584 7.596 multiply_cannon_multrec 18288 15.5 1.939 2.903 6.731 7.013 rebuild_ks_matrix 119 8.3 0.000 0.000 6.704 6.737 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.703 6.736 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.914 5.944 dbcsr_mm_accdrv_process 38222 16.0 4.000 5.277 4.709 5.478 mp_waitall_1 169478 16.3 3.460 4.549 3.460 4.549 sum_up_and_integrate 119 10.3 0.030 0.032 4.250 4.256 integrate_v_rspace 119 11.3 0.002 0.003 4.220 4.230 init_scf_run 11 5.9 0.000 0.001 3.800 3.800 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.799 3.800 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.493 3.499 calculate_rho_elec 119 8.7 0.030 0.031 3.492 3.499 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.800 3.430 qs_ot_get_p 119 10.4 0.001 0.002 3.305 3.326 init_scf_loop 11 6.9 0.001 0.002 2.776 2.783 rs_pw_transfer 974 11.9 0.009 0.010 2.665 2.752 calculate_first_density_matrix 1 7.0 0.000 0.001 2.482 2.485 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.067 2.393 apply_single 119 13.6 0.000 0.000 2.067 2.393 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.447 2.329 make_m2s 4572 13.5 0.044 0.046 2.069 2.226 make_images 4572 14.5 0.193 0.210 1.985 2.140 density_rs2pw 119 9.7 0.004 0.004 2.072 2.129 qs_ot_p2m_diag 50 11.0 0.012 0.015 2.099 2.107 potential_pw2rs 119 12.3 0.007 0.008 2.007 2.014 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.945 1.947 prepare_preconditioner 11 7.9 0.000 0.000 1.914 1.916 make_preconditioner 11 8.9 0.000 0.001 1.914 1.916 grid_integrate_task_list 119 12.3 1.806 1.914 1.806 1.914 pw_transfer 1439 11.6 0.063 0.065 1.885 1.897 calculate_dm_sparse 119 9.5 0.000 0.000 1.849 1.865 jit_kernel_multiply 10 16.1 0.657 1.859 0.657 1.859 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.767 1.851 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.815 1.816 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.795 1.809 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.763 1.774 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.714 1.728 mp_sum_l 7207 12.9 1.316 1.692 1.316 1.692 multiply_cannon_sync_h2d 18288 15.5 1.373 1.547 1.373 1.547 ot_diis_step 108 11.5 0.012 0.015 1.524 1.524 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.519 1.523 fft3d_ps 1201 14.6 0.507 0.522 1.482 1.499 cp_fm_redistribute_end 50 14.0 1.124 1.490 1.126 1.492 acc_transpose_blocks 18288 15.5 0.074 0.076 1.402 1.446 cp_fm_diag_elpa_base 50 14.0 0.346 1.402 0.360 1.444 fft_wrap_pw1pw2_140 487 13.2 0.085 0.089 1.352 1.368 grid_collocate_task_list 119 9.7 1.203 1.285 1.203 1.285 wfi_extrapolate 11 7.9 0.002 0.006 1.232 1.233 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.189 1.196 make_images_data 4572 15.5 0.045 0.049 0.904 1.109 multiply_cannon_metrocomm1 18288 15.5 0.029 0.031 0.458 1.076 acc_transpose_blocks_kernels 18288 16.5 0.209 0.217 0.963 1.000 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.981 0.982 hybrid_alltoall_any 4725 16.4 0.054 0.112 0.775 0.979 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.956 0.978 mp_alltoall_d11v 2130 13.8 0.784 0.884 0.784 0.884 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.863 0.866 mp_alltoall_z22v 1201 16.6 0.798 0.863 0.798 0.863 cp_fm_cholesky_invert 11 10.9 0.834 0.838 0.834 0.838 jit_kernel_transpose 5 15.6 0.754 0.790 0.754 0.790 mp_allgather_i34 2286 14.5 0.368 0.773 0.368 0.773 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.653 0.731 mp_waitany 9880 13.7 0.585 0.680 0.585 0.680 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.759000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.272727, yerr=1.656442 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 555.802624E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.030 41.026 41.027 qs_mol_dyn_low 1 2.0 0.003 0.004 40.806 40.814 qs_forces 11 3.9 0.002 0.003 40.697 40.700 qs_energies 11 4.9 0.002 0.003 37.752 37.760 scf_env_do_scf 11 5.9 0.001 0.001 31.809 31.810 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.235 27.243 velocity_verlet 10 3.0 0.001 0.001 21.120 21.123 dbcsr_multiply_generic 2286 12.5 0.100 0.104 19.751 19.884 qs_scf_new_mos 108 7.5 0.001 0.001 18.190 18.239 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.189 18.238 ot_scf_mini 108 9.5 0.002 0.003 17.084 17.135 multiply_cannon 2286 13.5 0.225 0.249 15.128 15.514 multiply_cannon_loop 2286 14.5 0.934 0.966 13.972 14.264 ot_mini 108 10.5 0.001 0.001 9.653 9.718 multiply_cannon_multrec 27432 15.5 2.335 3.045 8.587 8.945 qs_ot_get_derivative 108 11.5 0.001 0.001 7.825 7.878 rebuild_ks_matrix 119 8.3 0.000 0.000 7.381 7.440 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 7.380 7.440 dbcsr_mm_accdrv_process 47916 15.9 5.285 7.074 6.156 7.370 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.922 5.967 qs_ot_get_p 119 10.4 0.001 0.001 4.718 4.802 init_scf_loop 11 6.9 0.001 0.002 4.552 4.561 init_scf_run 11 5.9 0.000 0.001 4.203 4.204 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.203 4.204 sum_up_and_integrate 119 10.3 0.034 0.038 4.197 4.203 integrate_v_rspace 119 11.3 0.002 0.005 4.162 4.169 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.068 4.102 calculate_rho_elec 119 8.7 0.040 0.046 4.068 4.101 mp_waitall_1 145218 16.4 3.458 3.930 3.458 3.930 prepare_preconditioner 11 7.9 0.000 0.000 3.258 3.267 make_preconditioner 11 8.9 0.000 0.002 3.258 3.267 qs_ot_p2m_diag 50 11.0 0.015 0.023 3.202 3.228 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.805 3.197 make_m2s 4572 13.5 0.053 0.055 2.994 3.096 make_images 4572 14.5 0.274 0.332 2.888 2.991 rs_pw_transfer 974 11.9 0.009 0.009 2.588 2.685 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.663 2.666 density_rs2pw 119 9.7 0.003 0.004 2.441 2.560 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.186 2.520 calculate_first_density_matrix 1 7.0 0.000 0.000 2.443 2.445 calculate_dm_sparse 119 9.5 0.000 0.000 2.196 2.255 pw_transfer 1439 11.6 0.062 0.066 2.202 2.233 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.102 2.229 apply_single 119 13.6 0.000 0.000 2.102 2.229 dbcsr_complete_redistribute 329 12.2 0.185 0.229 1.915 2.186 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.178 2.181 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.113 2.145 mp_alltoall_d11v 2130 13.8 1.967 2.076 1.967 2.076 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.998 2.028 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.893 1.927 cp_fm_redistribute_end 50 14.0 1.327 1.896 1.335 1.898 grid_integrate_task_list 119 12.3 1.817 1.883 1.817 1.883 copy_fm_to_dbcsr 176 11.2 0.001 0.002 1.605 1.877 fft3d_ps 1201 14.6 0.534 0.585 1.794 1.822 jit_kernel_multiply 10 16.0 0.809 1.819 0.809 1.819 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.790 1.805 ot_diis_step 108 11.5 0.012 0.012 1.787 1.787 fft_wrap_pw1pw2_140 487 13.2 0.084 0.091 1.731 1.765 cp_fm_diag_elpa_base 50 14.0 0.506 1.667 0.527 1.727 wfi_extrapolate 11 7.9 0.001 0.001 1.710 1.711 potential_pw2rs 119 12.3 0.008 0.010 1.639 1.646 acc_transpose_blocks 27432 15.5 0.110 0.114 1.563 1.593 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.550 1.565 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.479 1.484 mp_sum_l 7207 12.9 1.206 1.480 1.206 1.480 make_images_data 4572 15.5 0.045 0.048 1.272 1.430 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.377 1.405 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.068 1.340 grid_collocate_task_list 119 9.7 1.220 1.310 1.220 1.310 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.799 1.289 hybrid_alltoall_any 4725 16.4 0.061 0.150 1.051 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.210 1.219 mp_alltoall_z22v 1201 16.6 1.143 1.168 1.143 1.168 cp_fm_upper_to_full 72 13.5 0.828 1.151 0.828 1.151 multiply_cannon_sync_h2d 27432 15.5 0.990 1.064 0.990 1.064 multiply_cannon_metrocomm1 27432 15.5 0.033 0.035 0.585 1.052 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.973 1.013 acc_transpose_blocks_kernels 27432 16.5 0.266 0.274 0.941 0.960 make_images_sizes 4572 15.5 0.005 0.005 0.696 0.929 mp_alltoall_i44 4572 16.5 0.691 0.924 0.691 0.924 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.866 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=41.027000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.363636, yerr=3.599816 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 592.412672E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.038 29.502 29.502 qs_mol_dyn_low 1 2.0 0.003 0.003 29.205 29.216 qs_forces 11 3.9 0.003 0.006 29.077 29.079 qs_energies 11 4.9 0.001 0.001 27.351 27.356 scf_env_do_scf 11 5.9 0.000 0.001 22.323 22.323 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.656 19.657 velocity_verlet 10 3.0 0.001 0.001 14.890 14.896 dbcsr_multiply_generic 2286 12.5 0.092 0.095 13.059 13.135 qs_scf_new_mos 108 7.5 0.001 0.001 11.802 11.834 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.801 11.833 ot_scf_mini 108 9.5 0.002 0.002 11.100 11.144 multiply_cannon 2286 13.5 0.230 0.236 10.174 10.724 multiply_cannon_loop 2286 14.5 0.330 0.340 9.173 9.364 ot_mini 108 10.5 0.001 0.001 6.220 6.273 multiply_cannon_multrec 9144 15.5 1.647 1.902 5.969 6.190 rebuild_ks_matrix 119 8.3 0.000 0.000 5.993 6.036 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 5.992 6.035 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.345 5.385 qs_ot_get_derivative 108 11.5 0.001 0.001 4.866 4.909 dbcsr_mm_accdrv_process 12550 15.8 3.217 4.031 4.222 4.294 sum_up_and_integrate 119 10.3 0.037 0.041 3.686 3.693 integrate_v_rspace 119 11.3 0.003 0.003 3.649 3.656 init_scf_run 11 5.9 0.000 0.001 3.594 3.594 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.594 3.594 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.330 3.348 calculate_rho_elec 119 8.7 0.060 0.061 3.330 3.347 qs_ot_get_p 119 10.4 0.001 0.001 3.059 3.108 init_scf_loop 11 6.9 0.000 0.000 2.645 2.646 mp_waitall_1 121218 16.5 2.057 2.618 2.057 2.618 calculate_first_density_matrix 1 7.0 0.000 0.000 2.440 2.443 make_m2s 4572 13.5 0.034 0.035 1.941 2.136 make_images 4572 14.5 0.269 0.302 1.852 2.046 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.980 1.983 grid_integrate_task_list 119 12.3 1.854 1.932 1.854 1.932 jit_kernel_multiply 10 15.7 0.966 1.922 0.966 1.922 prepare_preconditioner 11 7.9 0.000 0.000 1.907 1.912 make_preconditioner 11 8.9 0.000 0.000 1.907 1.912 rs_pw_transfer 974 11.9 0.008 0.008 1.812 1.892 density_rs2pw 119 9.7 0.003 0.004 1.741 1.834 calculate_dm_sparse 119 9.5 0.000 0.000 1.803 1.825 pw_transfer 1439 11.6 0.063 0.065 1.800 1.816 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.788 1.816 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.800 1.802 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.768 1.769 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.703 1.729 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.709 1.723 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.629 1.638 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.461 1.462 potential_pw2rs 119 12.3 0.010 0.010 1.445 1.448 cp_fm_redistribute_end 50 14.0 0.727 1.434 0.728 1.435 cp_fm_diag_elpa_base 50 14.0 0.658 1.351 0.705 1.412 fft3d_ps 1201 14.6 0.539 0.549 1.376 1.390 fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.353 1.366 grid_collocate_task_list 119 9.7 1.274 1.362 1.274 1.362 ot_diis_step 108 11.5 0.013 0.013 1.328 1.329 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.254 1.273 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.217 1.221 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.197 1.215 apply_single 119 13.6 0.000 0.000 1.196 1.215 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.199 1.207 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.857 1.152 make_images_data 4572 15.5 0.038 0.042 0.914 1.141 wfi_extrapolate 11 7.9 0.001 0.001 1.106 1.107 acc_transpose_blocks 9144 15.5 0.038 0.040 1.095 1.103 cp_fm_cholesky_invert 11 10.9 0.992 0.996 0.992 0.996 mp_alltoall_d11v 2130 13.8 0.864 0.951 0.864 0.951 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.866 0.921 acc_transpose_blocks_kernels 9144 16.5 0.116 0.120 0.855 0.858 mp_allgather_i34 2286 14.5 0.333 0.803 0.333 0.803 multiply_cannon_sync_h2d 9144 15.5 0.711 0.784 0.711 0.784 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.770 0.773 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.752 0.763 mp_alltoall_z22v 1201 16.6 0.711 0.743 0.711 0.743 jit_kernel_transpose 5 15.6 0.739 0.740 0.739 0.740 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.405 0.727 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.672 0.724 mp_sum_l 7207 12.9 0.514 0.632 0.514 0.632 dbcsr_complete_redistribute 329 12.2 0.159 0.168 0.567 0.598 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.502000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=563.090909, yerr=3.117532 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 762.437632E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 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 0.013 0.032 49.944 49.944 qs_mol_dyn_low 1 2.0 0.003 0.003 49.737 49.745 qs_forces 11 3.9 0.001 0.002 49.676 49.677 qs_energies 11 4.9 0.001 0.002 47.727 47.731 scf_env_do_scf 11 5.9 0.001 0.001 41.849 41.849 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 32.654 32.663 velocity_verlet 10 3.0 0.001 0.001 29.951 29.957 qs_scf_new_mos 108 7.5 0.001 0.001 22.369 22.461 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.368 22.461 dbcsr_multiply_generic 2286 12.5 0.109 0.111 22.020 22.145 ot_scf_mini 108 9.5 0.002 0.002 21.174 21.278 multiply_cannon 2286 13.5 0.310 0.316 15.634 16.794 multiply_cannon_loop 2286 14.5 0.344 0.352 13.883 14.628 ot_mini 108 10.5 0.001 0.001 13.478 13.595 qs_ot_get_derivative 108 11.5 0.001 0.001 10.848 10.948 init_scf_loop 11 6.9 0.000 0.000 9.161 9.170 multiply_cannon_multrec 9144 15.5 3.459 4.959 8.557 8.645 prepare_preconditioner 11 7.9 0.000 0.000 7.788 7.802 make_preconditioner 11 8.9 0.000 0.000 7.788 7.802 rebuild_ks_matrix 119 8.3 0.000 0.000 7.484 7.615 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.483 7.615 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.650 7.236 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.826 6.942 dbcsr_mm_accdrv_process 12550 15.8 4.121 5.616 4.972 6.337 mp_waitall_1 97218 16.6 5.301 6.176 5.301 6.176 cp_fm_upper_to_full 72 14.2 3.321 4.973 3.321 4.973 qs_ot_get_p 119 10.4 0.001 0.001 4.571 4.679 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.480 4.533 calculate_rho_elec 119 8.7 0.118 0.121 4.479 4.533 make_m2s 4572 13.5 0.037 0.038 3.969 4.449 make_images 4572 14.5 0.359 0.392 3.849 4.329 dbcsr_complete_redistribute 329 12.2 0.287 0.291 3.363 4.328 sum_up_and_integrate 119 10.3 0.064 0.066 4.064 4.071 integrate_v_rspace 119 11.3 0.003 0.003 4.000 4.008 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.456 3.908 init_scf_run 11 5.9 0.000 0.001 3.843 3.843 scf_env_initial_rho_setup 11 6.9 0.004 0.005 3.843 3.843 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.696 3.649 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 2.570 3.162 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.832 3.149 apply_single 119 13.6 0.000 0.000 2.832 3.148 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.133 3.055 make_images_data 4572 15.5 0.043 0.046 2.145 2.856 mp_alltoall_i22 627 13.8 1.764 2.764 1.764 2.764 ot_diis_step 108 11.5 0.014 0.014 2.583 2.586 hybrid_alltoall_any 4725 16.4 0.087 0.149 1.988 2.550 pw_transfer 1439 11.6 0.066 0.067 2.529 2.537 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.425 2.482 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 2.433 2.441 density_rs2pw 119 9.7 0.003 0.003 2.422 2.437 mp_sum_l 7207 12.9 1.865 2.436 1.865 2.436 calculate_first_density_matrix 1 7.0 0.000 0.000 2.367 2.424 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.418 2.420 calculate_dm_sparse 119 9.5 0.000 0.000 2.313 2.358 mp_alltoall_d11v 2130 13.8 2.221 2.311 2.221 2.311 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.130 2.132 fft3d_ps 1201 14.6 0.568 0.577 2.066 2.074 grid_integrate_task_list 119 12.3 2.043 2.068 2.043 2.068 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.042 2.042 fft_wrap_pw1pw2_140 487 13.2 0.088 0.090 1.919 1.931 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.776 1.824 rs_pw_transfer 974 11.9 0.009 0.009 1.793 1.820 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.773 1.775 cp_fm_diag_elpa_base 50 14.0 1.625 1.679 1.771 1.772 qs_energies_init_hamiltonians 11 5.9 0.004 0.006 1.750 1.751 mp_allgather_i34 2286 14.5 0.727 1.601 0.727 1.601 cp_fm_cholesky_invert 11 10.9 1.525 1.529 1.525 1.529 grid_collocate_task_list 119 9.7 1.478 1.497 1.478 1.497 potential_pw2rs 119 12.3 0.014 0.014 1.420 1.424 make_images_sizes 4572 15.5 0.005 0.005 0.870 1.416 mp_alltoall_i44 4572 16.5 0.866 1.412 0.866 1.412 mp_alltoall_z22v 1201 16.6 1.361 1.380 1.361 1.380 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.347 1.365 wfi_extrapolate 11 7.9 0.001 0.001 1.359 1.359 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.326 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.179 1.233 acc_transpose_blocks 9144 15.5 0.038 0.038 1.133 1.149 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.083 1.100 multiply_cannon_sync_h2d 9144 15.5 1.046 1.050 1.046 1.050 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.987 1.031 jit_kernel_multiply 6 15.6 0.824 1.018 0.824 1.018 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=49.944000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=713.545455, yerr=16.686214 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.784576E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 306090. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.050 98.595 98.596 qs_mol_dyn_low 1 2.0 0.003 0.003 98.244 98.254 qs_forces 11 3.9 0.003 0.003 98.172 98.173 qs_energies 11 4.9 0.001 0.002 95.260 95.276 scf_env_do_scf 11 5.9 0.000 0.001 84.090 84.093 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 78.215 78.215 dbcsr_multiply_generic 2055 12.4 0.106 0.109 58.988 59.668 qs_scf_new_mos 99 7.5 0.000 0.001 54.926 55.054 qs_scf_loop_do_ot 99 8.5 0.000 0.001 54.926 55.053 ot_scf_mini 99 9.5 0.002 0.002 52.211 52.329 velocity_verlet 10 3.0 0.001 0.001 49.208 49.209 multiply_cannon 2055 13.4 0.174 0.181 46.123 47.655 multiply_cannon_loop 2055 14.4 1.534 1.584 44.526 45.924 ot_mini 99 10.5 0.001 0.001 32.102 32.235 qs_ot_get_derivative 99 11.5 0.001 0.001 24.798 24.952 mp_waitall_1 241148 16.1 18.221 20.422 18.221 20.422 multiply_cannon_multrec 49320 15.4 12.043 12.808 17.001 17.871 rebuild_ks_matrix 110 8.3 0.000 0.000 17.543 17.640 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 17.543 17.639 qs_ks_update_qs_env 110 7.6 0.001 0.001 15.721 15.806 qs_ot_get_p 110 10.4 0.001 0.001 10.720 10.859 multiply_cannon_sync_h2d 49320 15.4 9.889 10.640 9.889 10.640 qs_rho_update_rho_low 110 7.6 0.001 0.001 9.700 9.835 calculate_rho_elec 110 8.6 0.020 0.024 9.699 9.835 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 9.270 9.369 sum_up_and_integrate 110 10.3 0.037 0.044 9.125 9.141 integrate_v_rspace 110 11.3 0.003 0.003 9.088 9.112 init_scf_run 11 5.9 0.000 0.001 9.066 9.066 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.066 9.066 multiply_cannon_metrocomm3 49320 15.4 0.076 0.079 7.351 8.556 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.482 8.042 apply_single 110 13.6 0.000 0.000 7.482 8.042 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.325 7.879 mp_sum_l 6514 12.8 6.127 7.125 6.127 7.125 rs_pw_transfer 902 11.9 0.012 0.013 6.744 6.997 ot_diis_step 99 11.5 0.006 0.006 6.986 6.989 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 5.287 6.956 density_rs2pw 110 9.6 0.004 0.004 6.604 6.770 make_m2s 4110 13.4 0.060 0.065 6.276 6.410 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.327 6.374 make_images 4110 14.4 0.178 0.191 6.180 6.317 wfi_extrapolate 11 7.9 0.001 0.001 6.058 6.058 init_scf_loop 11 6.9 0.000 0.000 5.827 5.828 pw_transfer 1331 11.6 0.053 0.062 5.649 5.762 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 5.562 5.678 fft3d_ps 1111 14.6 0.752 0.842 5.102 5.207 dbcsr_mm_accdrv_process 87628 16.1 2.013 2.152 4.839 5.175 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.132 5.132 fft_wrap_pw1pw2_140 451 13.1 0.166 0.186 4.519 4.636 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.571 4.582 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.577 4.579 cp_fm_redistribute_end 48 14.0 3.980 4.543 3.985 4.545 cp_fm_diag_elpa_base 48 14.0 0.552 4.431 0.556 4.456 potential_pw2rs 110 12.3 0.006 0.007 4.362 4.446 calculate_dm_sparse 110 9.5 0.000 0.001 4.100 4.242 mp_alltoall_z22v 1111 16.6 3.809 3.988 3.809 3.988 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.855 3.915 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.766 3.853 prepare_preconditioner 11 7.9 0.000 0.000 3.556 3.577 make_preconditioner 11 8.9 0.000 0.000 3.556 3.577 mp_alltoall_d11v 2046 13.8 3.064 3.483 3.064 3.483 grid_integrate_task_list 110 12.3 3.215 3.397 3.215 3.397 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.322 3.381 make_images_data 4110 15.4 0.043 0.046 2.770 3.178 calculate_first_density_matrix 1 7.0 0.000 0.000 2.912 2.920 hybrid_alltoall_any 4261 16.3 0.081 0.473 2.336 2.745 make_images_sizes 4110 15.4 0.004 0.005 1.923 2.624 mp_alltoall_i44 4110 16.4 1.919 2.620 1.919 2.620 jit_kernel_multiply 13 15.9 2.544 2.571 2.544 2.571 mp_waitany 14300 13.8 2.351 2.544 2.351 2.544 acc_transpose_blocks 49320 15.4 0.203 0.219 2.386 2.498 parallel_gemm_fm 81 9.0 0.000 0.000 2.424 2.432 parallel_gemm_fm_cosma 81 10.0 2.424 2.431 2.424 2.431 mp_sum_d 3883 11.9 1.809 2.379 1.809 2.379 grid_collocate_task_list 110 9.6 2.088 2.222 2.088 2.222 yz_to_x 341 15.4 0.061 0.071 2.070 2.222 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.967 1.985 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=98.596000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=2.854603 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 589.000704E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2800018. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.026 70.104 70.105 qs_mol_dyn_low 1 2.0 0.003 0.003 69.898 69.907 qs_forces 11 3.9 0.002 0.002 69.821 69.822 qs_energies 11 4.9 0.001 0.002 66.494 66.500 scf_env_do_scf 11 5.9 0.001 0.001 57.639 57.643 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.512 49.513 dbcsr_multiply_generic 2055 12.4 0.117 0.124 38.174 38.393 velocity_verlet 10 3.0 0.001 0.001 37.084 37.085 qs_scf_new_mos 99 7.5 0.001 0.001 33.410 33.550 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.409 33.549 multiply_cannon 2055 13.4 0.221 0.244 31.189 32.582 ot_scf_mini 99 9.5 0.003 0.003 31.713 31.814 multiply_cannon_loop 2055 14.4 0.927 0.950 29.791 30.670 ot_mini 99 10.5 0.001 0.001 18.501 18.604 multiply_cannon_multrec 24660 15.4 7.604 9.218 13.771 15.375 rebuild_ks_matrix 110 8.3 0.000 0.000 13.861 13.930 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.861 13.930 qs_ot_get_derivative 99 11.5 0.001 0.001 12.657 12.761 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.226 12.289 mp_waitall_1 186928 16.3 8.114 11.029 8.114 11.029 multiply_cannon_sync_h2d 24660 15.4 6.971 8.128 6.971 8.128 init_scf_loop 11 6.9 0.000 0.000 8.076 8.077 multiply_cannon_metrocomm3 24660 15.4 0.070 0.071 5.191 7.956 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.509 7.186 apply_single 110 13.6 0.000 0.001 6.509 7.186 sum_up_and_integrate 110 10.3 0.052 0.060 6.737 6.750 integrate_v_rspace 110 11.3 0.002 0.003 6.685 6.701 qs_ot_get_p 110 10.4 0.001 0.001 6.485 6.601 init_scf_run 11 5.9 0.000 0.001 6.460 6.461 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.460 6.461 dbcsr_mm_accdrv_process 52282 16.1 4.689 5.453 6.008 6.309 prepare_preconditioner 11 7.9 0.000 0.000 5.957 5.979 make_preconditioner 11 8.9 0.000 0.000 5.957 5.979 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.941 5.950 calculate_rho_elec 110 8.6 0.039 0.047 5.940 5.950 ot_diis_step 99 11.5 0.010 0.010 5.786 5.786 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.528 5.694 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.717 5.442 make_m2s 4110 13.4 0.056 0.059 4.439 4.939 make_images 4110 14.4 0.402 0.443 4.331 4.827 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.485 4.508 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.048 4.048 wfi_extrapolate 11 7.9 0.001 0.001 3.712 3.712 pw_transfer 1331 11.6 0.065 0.070 3.478 3.617 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.372 3.510 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.482 3.484 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.469 3.471 cp_fm_redistribute_end 48 14.0 2.583 3.435 2.584 3.436 density_rs2pw 110 9.6 0.004 0.004 3.212 3.429 cp_fm_diag_elpa_base 48 14.0 0.815 3.312 0.847 3.395 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.336 3.392 grid_integrate_task_list 110 12.3 3.151 3.355 3.151 3.355 rs_pw_transfer 902 11.9 0.012 0.014 3.126 3.342 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.097 3.122 calculate_dm_sparse 110 9.5 0.001 0.001 2.994 3.055 make_images_data 4110 15.4 0.047 0.051 2.440 2.950 hybrid_alltoall_any 4261 16.3 0.102 0.442 2.161 2.922 fft_wrap_pw1pw2_140 451 13.1 0.199 0.221 2.776 2.914 cp_fm_cholesky_invert 11 10.9 2.887 2.895 2.887 2.895 fft3d_ps 1111 14.6 1.075 1.272 2.731 2.860 calculate_first_density_matrix 1 7.0 0.000 0.000 2.657 2.659 potential_pw2rs 110 12.3 0.008 0.009 2.560 2.580 mp_sum_l 6514 12.8 1.915 2.501 1.915 2.501 grid_collocate_task_list 110 9.6 2.121 2.259 2.121 2.259 mp_alltoall_d11v 2046 13.8 1.951 2.156 1.951 2.156 jit_kernel_multiply 11 16.2 0.965 2.066 0.965 2.066 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.000 2.024 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.849 1.849 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.801 1.813 mp_allgather_i34 2055 14.4 0.727 1.793 0.727 1.793 acc_transpose_blocks 24660 15.4 0.105 0.110 1.691 1.734 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.799 1.650 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.541 1.555 mp_irecv_dv 57340 16.2 0.675 1.533 0.675 1.533 dbcsr_complete_redistribute 325 12.2 0.238 0.298 1.225 1.489 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.368 1.473 mp_alltoall_z22v 1111 16.6 1.390 1.470 1.390 1.470 mp_waitany 10164 13.8 1.217 1.419 1.217 1.419 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.105000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.909091, yerr=7.292020 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 658.792448E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.057 0.151 70.985 70.987 qs_mol_dyn_low 1 2.0 0.004 0.007 70.521 70.530 qs_forces 11 3.9 0.003 0.004 70.233 70.235 qs_energies 11 4.9 0.002 0.003 67.041 67.046 scf_env_do_scf 11 5.9 0.001 0.001 57.144 57.144 scf_env_do_scf_inner_loop 99 6.5 0.004 0.010 48.112 48.116 velocity_verlet 10 3.0 0.003 0.005 37.614 37.622 dbcsr_multiply_generic 2055 12.4 0.108 0.112 33.133 33.470 qs_scf_new_mos 99 7.5 0.001 0.001 29.810 29.904 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.809 29.903 ot_scf_mini 99 9.5 0.003 0.003 28.381 28.507 multiply_cannon 2055 13.4 0.220 0.282 24.478 25.554 multiply_cannon_loop 2055 14.4 0.619 0.631 22.937 24.274 ot_mini 99 10.5 0.012 0.028 16.498 16.638 mp_waitall_1 146766 16.3 11.286 14.723 11.286 14.723 rebuild_ks_matrix 110 8.3 0.000 0.001 14.238 14.374 qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.035 14.238 14.373 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.854 12.994 qs_ot_get_derivative 99 11.5 0.001 0.002 11.783 11.898 multiply_cannon_multrec 16440 15.4 3.953 4.875 10.004 10.962 init_scf_loop 11 6.9 0.026 0.109 8.991 8.998 multiply_cannon_metrocomm3 16440 15.4 0.042 0.043 4.845 8.660 sum_up_and_integrate 110 10.3 0.060 0.066 7.849 7.865 integrate_v_rspace 110 11.3 0.003 0.004 7.789 7.805 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.459 7.504 calculate_rho_elec 110 8.6 0.058 0.058 7.458 7.504 prepare_preconditioner 11 7.9 0.000 0.000 6.893 6.908 make_preconditioner 11 8.9 0.000 0.001 6.893 6.908 init_scf_run 11 5.9 0.000 0.001 6.820 6.821 scf_env_initial_rho_setup 11 6.9 0.026 0.056 6.820 6.821 qs_ot_get_p 110 10.4 0.002 0.004 6.649 6.779 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.241 6.599 make_m2s 4110 13.4 0.049 0.051 5.964 6.401 make_images 4110 14.4 0.396 0.515 5.849 6.286 dbcsr_mm_accdrv_process 34862 16.1 4.821 5.742 5.904 6.142 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 5.111 5.575 apply_single 110 13.6 0.000 0.000 5.111 5.575 ot_diis_step 99 11.5 0.037 0.084 4.661 4.673 pw_transfer 1331 11.6 0.065 0.071 4.597 4.621 density_rs2pw 110 9.6 0.004 0.004 4.372 4.562 rs_pw_transfer 902 11.9 0.011 0.012 4.312 4.518 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.491 4.516 multiply_cannon_sync_h2d 16440 15.4 3.679 4.221 3.679 4.221 make_images_data 4110 15.4 0.043 0.048 3.432 4.148 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.018 4.101 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.427 4.067 wfi_extrapolate 11 7.9 0.003 0.016 3.872 3.873 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.833 3.837 fft3d_ps 1111 14.6 1.066 1.093 3.810 3.832 fft_wrap_pw1pw2_140 451 13.1 0.207 0.209 3.749 3.777 hybrid_alltoall_any 4261 16.3 0.104 0.370 2.884 3.515 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.482 3.485 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.463 3.464 grid_integrate_task_list 110 12.3 3.164 3.336 3.164 3.336 potential_pw2rs 110 12.3 0.010 0.010 3.223 3.264 mp_alltoall_d11v 2046 13.8 2.920 3.200 2.920 3.200 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.816 2.938 calculate_dm_sparse 110 9.5 0.001 0.001 2.825 2.866 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.819 2.823 calculate_first_density_matrix 1 7.0 0.000 0.001 2.809 2.810 mp_sum_l 6514 12.8 2.123 2.787 2.123 2.787 cp_fm_redistribute_end 48 14.0 1.739 2.767 1.742 2.770 cp_fm_diag_elpa_base 48 14.0 0.959 2.610 1.018 2.718 cp_fm_cholesky_invert 11 10.9 2.698 2.705 2.698 2.705 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.613 2.618 mp_alltoall_z22v 1111 16.6 2.531 2.562 2.531 2.562 grid_collocate_task_list 110 9.6 2.176 2.330 2.176 2.330 multiply_cannon_metrocomm1 16440 15.4 0.029 0.029 1.470 2.304 multiply_cannon_metrocomm4 14385 15.4 0.046 0.049 0.865 2.297 mp_allgather_i34 2055 14.4 0.854 2.262 0.854 2.262 dbcsr_complete_redistribute 325 12.2 0.318 0.358 1.772 2.243 mp_irecv_dv 48980 15.7 0.797 2.177 0.797 2.177 make_images_sizes 4110 15.4 0.005 0.005 1.181 1.934 mp_alltoall_i44 4110 16.4 1.176 1.929 1.176 1.929 cp_fm_upper_to_full 70 13.6 1.394 1.843 1.394 1.843 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.709 1.786 cp_fm_cholesky_decompose 22 10.9 1.729 1.761 1.729 1.761 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.645 1.663 rs_gather_matrices 110 12.3 0.137 0.150 1.349 1.612 yz_to_x 561 15.1 0.099 0.101 1.573 1.599 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.582 1.593 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.116 1.585 mp_waitany 17072 13.8 1.345 1.546 1.345 1.546 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.354 1.486 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=70.987000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=622.636364, yerr=9.819024 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 725.315584E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.072 0.135 66.976 66.977 qs_mol_dyn_low 1 2.0 0.003 0.005 66.530 66.539 qs_forces 11 3.9 0.002 0.004 66.406 66.407 qs_energies 11 4.9 0.002 0.004 62.986 62.989 scf_env_do_scf 11 5.9 0.001 0.002 54.267 54.270 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 41.987 41.991 velocity_verlet 10 3.0 0.001 0.002 37.665 37.670 dbcsr_multiply_generic 2055 12.4 0.116 0.119 30.260 30.505 qs_scf_new_mos 99 7.5 0.001 0.001 27.306 27.409 qs_scf_loop_do_ot 99 8.5 0.001 0.006 27.305 27.408 ot_scf_mini 99 9.5 0.003 0.007 25.651 25.754 multiply_cannon 2055 13.4 0.244 0.302 22.687 23.640 multiply_cannon_loop 2055 14.4 0.881 0.905 21.256 21.943 ot_mini 99 10.5 0.001 0.001 14.544 14.661 multiply_cannon_multrec 24660 15.4 4.164 6.807 12.709 13.898 rebuild_ks_matrix 110 8.3 0.000 0.000 12.168 12.268 qs_ks_build_kohn_sham_matrix 110 9.3 0.017 0.049 12.167 12.268 init_scf_loop 11 6.9 0.003 0.016 12.232 12.243 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.738 10.829 qs_ot_get_derivative 99 11.5 0.001 0.001 10.290 10.397 prepare_preconditioner 11 7.9 0.000 0.000 10.233 10.247 make_preconditioner 11 8.9 0.001 0.004 10.233 10.247 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.466 9.925 dbcsr_mm_accdrv_process 52304 16.0 6.959 8.395 8.398 9.309 mp_waitall_1 126806 16.4 5.013 7.066 5.013 7.066 sum_up_and_integrate 110 10.3 0.070 0.088 6.471 6.489 integrate_v_rspace 110 11.3 0.003 0.003 6.401 6.420 qs_ot_get_p 110 10.4 0.001 0.002 6.187 6.321 make_m2s 4110 13.4 0.058 0.060 5.765 6.049 init_scf_run 11 5.9 0.000 0.001 5.940 5.940 scf_env_initial_rho_setup 11 6.9 0.001 0.004 5.939 5.940 make_images 4110 14.4 0.581 0.704 5.627 5.910 qs_rho_update_rho_low 110 7.6 0.001 0.006 5.887 5.896 calculate_rho_elec 110 8.6 0.077 0.081 5.886 5.895 cp_fm_upper_to_full 70 13.8 3.320 4.710 3.320 4.710 ot_diis_step 99 11.5 0.012 0.013 4.208 4.209 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 4.080 4.171 apply_single 110 13.6 0.000 0.000 4.080 4.171 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.048 4.061 dbcsr_complete_redistribute 325 12.2 0.410 0.447 2.768 3.899 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.609 3.571 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.549 3.550 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.431 3.486 pw_transfer 1331 11.6 0.064 0.072 3.434 3.469 grid_integrate_task_list 110 12.3 3.275 3.444 3.275 3.444 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.329 3.367 multiply_cannon_sync_h2d 24660 15.4 3.197 3.366 3.197 3.366 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.168 3.283 make_images_data 4110 15.4 0.046 0.050 2.913 3.260 density_rs2pw 110 9.6 0.004 0.004 3.013 3.221 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.164 3.212 hybrid_alltoall_any 4261 16.3 0.119 0.460 2.506 3.165 wfi_extrapolate 11 7.9 0.001 0.005 3.154 3.154 calculate_dm_sparse 110 9.5 0.001 0.001 3.124 3.151 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.983 2.986 cp_fm_redistribute_end 48 14.0 1.490 2.956 1.492 2.957 cp_fm_diag_elpa_base 48 14.0 1.381 2.814 1.461 2.926 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.910 2.912 cp_fm_cholesky_invert 11 10.9 2.892 2.901 2.892 2.901 rs_pw_transfer 902 11.9 0.010 0.011 2.654 2.875 mp_alltoall_i22 605 13.7 1.688 2.868 1.688 2.868 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.757 2.855 fft_wrap_pw1pw2_140 451 13.1 0.201 0.213 2.781 2.819 fft3d_ps 1111 14.6 1.062 1.096 2.634 2.656 calculate_first_density_matrix 1 7.0 0.000 0.001 2.602 2.605 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.466 2.507 grid_collocate_task_list 110 9.6 2.221 2.375 2.221 2.375 mp_alltoall_d11v 2046 13.8 1.947 2.354 1.947 2.354 jit_kernel_multiply 12 15.7 1.107 2.352 1.107 2.352 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.258 2.259 potential_pw2rs 110 12.3 0.013 0.013 2.227 2.242 cp_fm_cholesky_decompose 22 10.9 1.759 1.800 1.759 1.800 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.762 1.793 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.716 1.733 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.686 1.699 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.597 1.696 mp_sum_l 6514 12.8 1.126 1.658 1.126 1.658 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.853 1.546 acc_transpose_blocks 24660 15.4 0.102 0.105 1.497 1.516 mp_irecv_dv 62702 16.1 0.756 1.470 0.756 1.470 mp_allgather_i34 2055 14.4 0.532 1.447 0.532 1.447 mp_alltoall_z22v 1111 16.6 1.357 1.426 1.357 1.426 mp_waitany 13376 13.8 1.125 1.411 1.125 1.411 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.977000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=686.181818, yerr=9.053560 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 834.994176E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 59.184 59.184 qs_mol_dyn_low 1 2.0 0.003 0.003 58.936 58.945 qs_forces 11 3.9 0.002 0.002 58.858 58.860 qs_energies 11 4.9 0.001 0.001 55.095 55.099 scf_env_do_scf 11 5.9 0.000 0.001 46.320 46.320 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 37.183 37.183 velocity_verlet 10 3.0 0.001 0.001 32.126 32.130 dbcsr_multiply_generic 2055 12.4 0.105 0.107 23.735 23.881 qs_scf_new_mos 99 7.5 0.001 0.001 22.473 22.526 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.472 22.526 ot_scf_mini 99 9.5 0.002 0.002 21.189 21.219 multiply_cannon 2055 13.4 0.248 0.264 17.770 19.207 multiply_cannon_loop 2055 14.4 0.322 0.335 16.344 16.638 rebuild_ks_matrix 110 8.3 0.000 0.000 11.977 12.000 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.977 12.000 ot_mini 99 10.5 0.001 0.001 10.914 10.934 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.626 10.649 init_scf_loop 11 6.9 0.000 0.000 9.084 9.086 mp_waitall_1 106626 16.5 6.936 8.729 6.936 8.729 multiply_cannon_multrec 8220 15.4 3.221 4.465 7.567 8.499 prepare_preconditioner 11 7.9 0.000 0.000 7.255 7.258 make_preconditioner 11 8.9 0.000 0.000 7.255 7.258 qs_ot_get_derivative 99 11.5 0.001 0.001 7.052 7.078 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.810 6.892 sum_up_and_integrate 110 10.3 0.079 0.081 6.587 6.599 integrate_v_rspace 110 11.3 0.003 0.003 6.508 6.519 qs_ot_get_p 110 10.4 0.001 0.001 6.284 6.314 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.989 6.003 calculate_rho_elec 110 8.6 0.115 0.115 5.988 6.003 init_scf_run 11 5.9 0.000 0.001 5.615 5.615 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.614 5.615 dbcsr_mm_accdrv_process 17442 15.9 3.027 3.737 4.216 5.095 make_m2s 4110 13.4 0.038 0.040 4.504 4.783 make_images 4110 14.4 0.637 0.698 4.374 4.654 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.612 4.617 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 3.064 4.464 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.268 4.269 ot_diis_step 99 11.5 0.012 0.012 3.836 3.837 cp_fm_cholesky_invert 11 10.9 3.773 3.778 3.773 3.778 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.727 3.745 apply_single 110 13.6 0.000 0.000 3.726 3.745 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.609 3.613 cp_fm_redistribute_end 48 14.0 0.916 3.545 0.923 3.549 pw_transfer 1331 11.6 0.064 0.069 3.539 3.546 cp_fm_diag_elpa_base 48 14.0 2.434 3.328 2.611 3.490 grid_integrate_task_list 110 12.3 3.369 3.463 3.369 3.463 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.432 3.440 density_rs2pw 110 9.6 0.004 0.004 3.007 3.164 wfi_extrapolate 11 7.9 0.001 0.001 3.101 3.101 multiply_cannon_sync_h2d 8220 15.4 2.901 3.027 2.901 3.027 make_images_data 4110 15.4 0.038 0.043 2.533 2.988 fft_wrap_pw1pw2_140 451 13.1 0.211 0.214 2.847 2.858 hybrid_alltoall_any 4261 16.3 0.199 0.861 2.434 2.848 rs_pw_transfer 902 11.9 0.010 0.010 2.584 2.758 calculate_dm_sparse 110 9.5 0.001 0.001 2.695 2.730 fft3d_ps 1111 14.6 1.116 1.139 2.691 2.706 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.675 2.676 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.639 2.641 grid_collocate_task_list 110 9.6 2.331 2.427 2.331 2.427 calculate_first_density_matrix 1 7.0 0.000 0.000 2.394 2.396 potential_pw2rs 110 12.3 0.015 0.016 2.224 2.228 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.164 2.182 mp_alltoall_d11v 2046 13.8 1.992 2.123 1.992 2.123 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.019 2.042 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.024 2.035 cp_fm_cholesky_decompose 22 10.9 1.980 1.988 1.980 1.988 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.770 1.977 dbcsr_complete_redistribute 325 12.2 0.553 0.574 1.730 1.850 mp_allgather_i34 2055 14.4 0.609 1.759 0.609 1.759 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.686 1.688 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.522 1.640 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.624 1.637 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 1.018 1.444 mp_alltoall_z22v 1111 16.6 1.342 1.359 1.342 1.359 qs_create_task_list 11 7.9 0.000 0.000 1.244 1.345 generate_qs_task_list 11 8.9 0.378 0.446 1.244 1.345 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.322 1.340 mp_waitany 9240 13.8 1.109 1.297 1.109 1.297 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=59.184000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=787.727273, yerr=8.057644 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 1.374196E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 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 0.016 0.036 87.450 87.450 qs_mol_dyn_low 1 2.0 0.003 0.003 86.836 87.134 qs_forces 11 3.9 0.002 0.003 86.706 86.708 qs_energies 11 4.9 0.001 0.001 82.504 82.506 scf_env_do_scf 11 5.9 0.000 0.001 72.581 72.581 velocity_verlet 10 3.0 0.001 0.001 55.830 55.838 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.540 43.541 init_scf_loop 11 6.9 0.000 0.000 28.964 28.965 dbcsr_multiply_generic 2055 12.4 0.120 0.121 28.686 28.741 prepare_preconditioner 11 7.9 0.000 0.000 26.997 27.003 make_preconditioner 11 8.9 0.000 0.000 26.997 27.003 qs_scf_new_mos 99 7.5 0.001 0.001 26.854 26.896 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.853 26.895 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.102 26.481 ot_scf_mini 99 9.5 0.002 0.002 25.095 25.127 multiply_cannon 2055 13.4 0.339 0.360 21.487 22.360 multiply_cannon_loop 2055 14.4 0.341 0.343 19.709 20.025 cp_fm_upper_to_full 70 14.2 12.874 18.509 12.874 18.509 ot_mini 99 10.5 0.001 0.001 13.817 13.841 rebuild_ks_matrix 110 8.3 0.001 0.001 13.419 13.430 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.419 13.430 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.108 12.117 dbcsr_complete_redistribute 325 12.2 1.021 1.039 7.523 10.819 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.473 9.769 multiply_cannon_multrec 8220 15.4 4.456 4.637 9.654 9.731 qs_ot_get_derivative 99 11.5 0.001 0.001 9.331 9.362 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.880 9.149 mp_alltoall_i22 605 13.7 5.519 8.808 5.519 8.808 mp_waitall_1 87304 16.6 7.955 8.699 7.955 8.699 sum_up_and_integrate 110 10.3 0.150 0.152 6.861 6.872 integrate_v_rspace 110 11.3 0.004 0.004 6.710 6.722 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.665 6.703 calculate_rho_elec 110 8.6 0.227 0.227 6.665 6.703 qs_ot_get_p 110 10.4 0.001 0.001 6.089 6.113 make_m2s 4110 13.4 0.042 0.043 5.415 5.879 init_scf_run 11 5.9 0.000 0.001 5.693 5.694 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.693 5.693 make_images 4110 14.4 0.880 0.922 5.228 5.693 cp_fm_cholesky_invert 11 10.9 5.611 5.617 5.611 5.617 dbcsr_mm_accdrv_process 11614 15.7 3.417 3.651 5.054 5.309 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.608 5.087 apply_single 110 13.6 0.000 0.000 4.608 5.087 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.698 5.020 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.461 4.469 ot_diis_step 99 11.5 0.015 0.016 4.465 4.466 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.015 4.016 pw_transfer 1331 11.6 0.074 0.074 3.987 3.995 multiply_cannon_sync_h2d 8220 15.4 3.951 3.961 3.951 3.961 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.871 3.878 grid_integrate_task_list 110 12.3 3.666 3.710 3.666 3.710 hybrid_alltoall_any 4261 16.3 0.257 0.554 2.951 3.683 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.623 3.624 make_images_data 4110 15.4 0.041 0.045 2.958 3.600 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.392 3.393 cp_fm_diag_elpa_base 48 14.0 2.841 3.045 3.390 3.391 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.922 3.363 fft_wrap_pw1pw2_140 451 13.1 0.216 0.220 3.347 3.359 wfi_extrapolate 11 7.9 0.001 0.001 3.291 3.292 calculate_dm_sparse 110 9.5 0.001 0.001 3.155 3.181 density_rs2pw 110 9.6 0.004 0.004 3.151 3.175 fft3d_ps 1111 14.6 1.268 1.276 3.079 3.089 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.874 2.878 grid_collocate_task_list 110 9.6 2.635 2.662 2.635 2.662 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.466 2.481 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.355 2.363 rs_pw_transfer 902 11.9 0.010 0.011 2.311 2.363 calculate_first_density_matrix 1 7.0 0.000 0.000 2.294 2.295 potential_pw2rs 110 12.3 0.022 0.022 2.241 2.253 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.168 2.226 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.104 2.217 mp_alltoall_d11v 2046 13.8 2.147 2.199 2.147 2.199 cp_fm_cholesky_decompose 22 10.9 2.097 2.122 2.097 2.122 qs_create_task_list 11 7.9 0.000 0.000 1.898 1.945 generate_qs_task_list 11 8.9 0.738 0.792 1.898 1.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.919 1.921 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.807 1.834 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.450000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1222.909091, yerr=70.134228 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 630.411264E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56756. MP_Allreduce 11253 786. MP_Sync 168 MP_Alltoall 2210 2557061. MP_ISendRecv 48260 18752. MP_Wait 66280 MP_comm_split 82 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.029 239.188 239.190 qs_mol_dyn_low 1 2.0 0.004 0.007 238.792 238.806 qs_forces 11 3.9 0.003 0.005 238.657 238.660 qs_energies 11 4.9 0.001 0.002 232.306 232.375 scf_env_do_scf 11 5.9 0.001 0.001 214.524 214.528 scf_env_do_scf_inner_loop 116 6.6 0.002 0.008 191.667 191.671 velocity_verlet 10 3.0 0.001 0.002 143.239 143.243 dbcsr_multiply_generic 2485 12.5 0.174 0.178 140.870 141.784 qs_scf_new_mos 116 7.6 0.001 0.001 139.991 140.572 qs_scf_loop_do_ot 116 8.6 0.001 0.001 139.990 140.572 ot_scf_mini 116 9.6 0.003 0.004 130.789 131.081 multiply_cannon 2485 13.5 0.236 0.245 111.814 114.250 multiply_cannon_loop 2485 14.5 2.092 2.156 108.610 111.072 ot_mini 116 10.6 0.001 0.002 72.374 72.737 mp_waitall_1 288940 16.2 47.235 51.518 47.235 51.518 qs_ot_get_derivative 116 11.6 0.001 0.005 47.834 48.225 multiply_cannon_multrec 59640 15.5 32.546 35.172 40.926 42.717 rebuild_ks_matrix 127 8.3 0.001 0.001 37.269 37.578 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 37.269 37.577 qs_ot_get_p 127 10.4 0.001 0.001 34.054 34.334 qs_ks_update_qs_env 127 7.6 0.001 0.001 33.133 33.421 multiply_cannon_sync_h2d 59640 15.5 26.867 29.675 26.867 29.675 apply_preconditioner_dbcsr 127 12.6 0.000 0.011 24.181 24.933 apply_single 127 13.6 0.001 0.001 24.181 24.933 ot_diis_step 116 11.6 0.008 0.010 24.216 24.217 qs_rho_update_rho_low 127 7.7 0.001 0.001 23.467 24.172 calculate_rho_elec 127 8.7 0.044 0.063 23.466 24.172 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 23.100 23.458 qs_ot_p2m_diag 82 11.4 0.076 0.090 23.226 23.363 init_scf_loop 11 6.9 0.000 0.000 22.639 22.640 cp_dbcsr_syevd 82 12.4 0.004 0.005 20.157 20.164 multiply_cannon_metrocomm3 59640 15.5 0.109 0.113 16.865 18.956 multiply_cannon_metrocomm1 59640 15.5 0.085 0.089 15.925 18.876 make_m2s 4970 13.5 0.101 0.111 17.909 18.360 make_images 4970 14.5 0.400 0.417 17.731 18.195 prepare_preconditioner 11 7.9 0.000 0.000 16.480 16.526 make_preconditioner 11 8.9 0.000 0.000 16.480 16.526 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.707 15.910 density_rs2pw 127 9.7 0.006 0.007 14.804 15.300 sum_up_and_integrate 127 10.3 0.089 0.108 15.271 15.286 cp_fm_diag_elpa 82 13.4 0.000 0.001 15.254 15.274 integrate_v_rspace 127 11.3 0.003 0.004 15.181 15.199 cp_fm_redistribute_end 82 14.4 11.953 15.011 11.984 15.025 cp_fm_diag_elpa_base 82 14.4 2.931 14.165 2.974 14.342 pw_transfer 1535 11.6 0.074 0.105 11.886 12.523 rs_pw_transfer 1038 11.9 0.017 0.019 11.443 12.328 fft_wrap_pw1pw2 1281 12.7 0.010 0.013 11.683 12.299 init_scf_run 11 5.9 0.000 0.001 12.282 12.283 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.282 12.283 mp_sum_l 7804 13.0 9.901 11.836 9.901 11.836 calculate_dm_sparse 127 9.5 0.001 0.001 10.997 11.583 fft3d_ps 1281 14.7 2.068 2.544 10.491 11.053 qs_ot_get_orbitals 116 10.6 0.001 0.001 10.411 10.538 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 10.190 10.370 make_images_data 4970 15.5 0.069 0.076 8.734 9.879 cp_fm_cholesky_invert 11 10.9 9.485 9.493 9.485 9.493 wfi_extrapolate 11 7.9 0.001 0.002 9.072 9.072 fft_wrap_pw1pw2_140 519 13.2 0.436 0.502 8.359 8.924 hybrid_alltoall_any 5155 16.4 0.286 2.224 7.464 8.794 mp_alltoall_d11v 2401 14.1 7.345 8.789 7.345 8.789 dbcsr_mm_accdrv_process 123452 16.2 3.302 3.441 7.954 8.608 mp_alltoall_z22v 1281 16.7 7.304 7.849 7.304 7.849 grid_integrate_task_list 127 12.3 7.060 7.463 7.060 7.463 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.664 6.671 make_images_sizes 4970 15.5 0.006 0.007 3.652 6.006 mp_alltoall_i44 4970 16.5 3.646 6.000 3.646 6.000 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.799 5.918 potential_pw2rs 127 12.3 0.009 0.010 5.736 5.791 grid_collocate_task_list 127 9.7 4.697 5.013 4.697 5.013 rs_pw_transfer_RS2PW_20 127 11.7 0.205 0.218 4.454 4.944 cp_fm_cholesky_decompose 22 10.9 4.796 4.809 4.796 4.809 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=239.190000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.636364, yerr=8.347811 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 2.200017E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 827.346944E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132587E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702166E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473828432560 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4127 56635. MP_Allreduce 11357 942. MP_Sync 172 MP_Alltoall 1983 4792572. MP_ISendRecv 24252 47072. MP_Wait 38240 MP_comm_split 84 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.039 193.970 193.972 qs_mol_dyn_low 1 2.0 0.003 0.006 193.553 193.567 qs_forces 11 3.9 0.003 0.006 193.448 193.450 qs_energies 11 4.9 0.002 0.004 186.573 186.584 scf_env_do_scf 11 5.9 0.001 0.001 169.525 169.535 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 135.492 135.497 velocity_verlet 10 3.0 0.001 0.002 122.409 122.412 dbcsr_multiply_generic 2529 12.6 0.186 0.191 99.145 100.320 qs_scf_new_mos 118 7.6 0.001 0.001 96.253 96.570 qs_scf_loop_do_ot 118 8.6 0.001 0.003 96.252 96.569 ot_scf_mini 118 9.6 0.004 0.006 91.373 91.754 multiply_cannon 2529 13.6 0.485 0.534 78.405 82.377 multiply_cannon_loop 2529 14.6 1.266 1.304 74.807 77.535 ot_mini 118 10.6 0.001 0.001 50.920 51.300 mp_waitall_1 228724 16.4 25.689 39.199 25.689 39.199 multiply_cannon_multrec 30348 15.6 22.081 27.223 31.896 37.191 init_scf_loop 11 6.9 0.000 0.001 33.943 33.954 rebuild_ks_matrix 129 8.3 0.001 0.001 33.359 33.864 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.023 33.358 33.863 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.953 30.414 prepare_preconditioner 11 7.9 0.000 0.000 29.477 29.534 make_preconditioner 11 8.9 0.000 0.001 29.477 29.534 qs_ot_get_derivative 118 11.6 0.001 0.002 28.677 29.056 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.046 28.604 multiply_cannon_metrocomm3 30348 15.6 0.096 0.102 15.985 28.350 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 22.312 23.423 apply_single 129 13.6 0.001 0.001 22.312 23.422 qs_ot_get_p 129 10.4 0.001 0.002 21.967 22.510 ot_diis_step 118 11.6 0.015 0.017 22.063 22.065 multiply_cannon_sync_h2d 30348 15.6 19.342 21.117 19.342 21.117 cp_fm_cholesky_invert 11 10.9 17.234 17.247 17.234 17.247 qs_ot_p2m_diag 84 11.4 0.190 0.218 17.005 17.046 make_m2s 5058 13.6 0.088 0.094 14.653 16.439 make_images 5058 14.6 1.179 1.374 14.447 16.232 cp_dbcsr_syevd 84 12.4 0.005 0.006 15.805 15.807 sum_up_and_integrate 129 10.3 0.117 0.131 14.733 14.795 integrate_v_rspace 129 11.3 0.003 0.004 14.615 14.680 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.216 13.260 calculate_rho_elec 129 8.7 0.088 0.106 13.215 13.259 cp_fm_diag_elpa 84 13.4 0.000 0.001 12.666 12.682 cp_fm_redistribute_end 84 14.4 7.402 12.600 7.415 12.609 cp_fm_diag_elpa_base 84 14.4 4.941 12.061 5.164 12.420 init_scf_run 11 5.9 0.000 0.001 12.142 12.143 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.142 12.143 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 11.273 11.569 make_images_data 5058 15.6 0.067 0.074 8.841 10.873 multiply_cannon_metrocomm4 27819 15.6 0.099 0.113 3.784 10.489 mp_irecv_dv 70084 16.3 3.587 10.103 3.587 10.103 hybrid_alltoall_any 5245 16.5 0.343 1.504 7.548 10.085 dbcsr_mm_accdrv_process 62758 16.2 4.685 5.612 9.274 9.840 wfi_extrapolate 11 7.9 0.002 0.008 8.429 8.430 pw_transfer 1559 11.6 0.085 0.102 8.014 8.127 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.789 7.895 grid_integrate_task_list 129 12.3 7.231 7.645 7.231 7.645 density_rs2pw 129 9.7 0.006 0.006 6.971 7.470 cp_fm_cholesky_decompose 22 10.9 7.257 7.342 7.257 7.342 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.265 7.034 fft_wrap_pw1pw2_140 527 13.2 0.472 0.514 6.771 6.863 calculate_dm_sparse 129 9.5 0.001 0.001 6.566 6.732 rs_pw_transfer 1054 12.0 0.015 0.017 5.942 6.493 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.344 6.354 fft3d_ps 1301 14.7 2.794 2.944 6.153 6.245 mp_sum_l 7936 13.1 4.298 5.858 4.298 5.858 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 5.474 5.609 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.457 5.537 grid_collocate_task_list 129 9.7 4.954 5.353 4.954 5.353 mp_allgather_i34 2529 14.6 2.156 5.218 2.156 5.218 potential_pw2rs 129 12.3 0.015 0.016 5.100 5.159 mp_alltoall_d11v 2429 14.1 4.178 4.726 4.178 4.726 dbcsr_complete_redistribute 397 12.7 0.773 0.860 3.204 4.106 mp_sum_d 4503 12.2 2.696 3.956 2.696 3.956 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.972000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.909091, yerr=1.621141 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 931.663872E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56951. MP_Allreduce 11296 984. MP_Sync 170 MP_Alltoall 1712 9388896. MP_ISendRecv 15872 75008. MP_Wait 29756 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.057 193.971 193.972 qs_mol_dyn_low 1 2.0 0.003 0.006 193.475 193.490 qs_forces 11 3.9 0.006 0.028 193.357 193.364 qs_energies 11 4.9 0.002 0.005 186.722 186.733 scf_env_do_scf 11 5.9 0.001 0.001 169.640 169.640 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.409 132.411 velocity_verlet 10 3.0 0.001 0.002 124.042 124.047 qs_scf_new_mos 117 7.6 0.001 0.001 93.794 94.138 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.794 94.137 ot_scf_mini 117 9.6 0.004 0.004 89.576 89.944 dbcsr_multiply_generic 2507 12.6 0.182 0.185 86.529 87.702 multiply_cannon 2507 13.6 0.497 0.522 64.011 69.360 multiply_cannon_loop 2507 14.6 0.861 0.886 60.422 63.049 ot_mini 117 10.6 0.001 0.001 46.229 46.599 mp_waitall_1 178456 16.5 28.709 37.871 28.709 37.871 init_scf_loop 11 6.9 0.000 0.001 37.100 37.105 prepare_preconditioner 11 7.9 0.000 0.000 32.926 32.977 make_preconditioner 11 8.9 0.000 0.001 32.926 32.977 rebuild_ks_matrix 128 8.3 0.001 0.001 31.616 32.125 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.022 31.616 32.124 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.760 31.408 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.582 29.044 qs_ot_get_p 128 10.4 0.001 0.002 27.698 28.181 qs_ot_get_derivative 117 11.6 0.003 0.018 25.368 25.744 multiply_cannon_metrocomm3 20056 15.6 0.058 0.061 16.133 25.368 multiply_cannon_multrec 20056 15.6 13.540 16.436 22.264 25.091 qs_ot_p2m_diag 83 11.4 0.266 0.272 22.513 22.534 apply_preconditioner_dbcsr 128 12.6 0.001 0.009 20.472 21.742 apply_single 128 13.6 0.001 0.001 20.471 21.741 cp_dbcsr_syevd 83 12.4 0.005 0.005 21.436 21.441 ot_diis_step 117 11.6 0.020 0.026 20.699 20.701 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.881 17.884 cp_fm_redistribute_end 83 14.4 6.736 17.724 6.753 17.730 make_m2s 5014 13.6 0.079 0.085 16.456 17.584 cp_fm_diag_elpa_base 83 14.4 10.482 16.977 10.936 17.555 make_images 5014 14.6 1.191 1.274 16.226 17.353 multiply_cannon_sync_h2d 20056 15.6 14.239 16.273 14.239 16.273 sum_up_and_integrate 128 10.3 0.134 0.147 15.425 15.450 cp_fm_cholesky_invert 11 10.9 15.338 15.352 15.338 15.352 integrate_v_rspace 128 11.3 0.003 0.004 15.290 15.320 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.717 13.755 calculate_rho_elec 128 8.7 0.132 0.146 13.716 13.754 make_images_data 5014 15.6 0.060 0.068 10.332 12.034 init_scf_run 11 5.9 0.000 0.001 11.420 11.421 scf_env_initial_rho_setup 11 6.9 0.001 0.003 11.420 11.420 hybrid_alltoall_any 5200 16.5 0.430 1.951 8.920 11.334 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.431 9.705 pw_transfer 1547 11.6 0.085 0.104 8.902 9.010 multiply_cannon_metrocomm4 17549 15.6 0.064 0.073 3.414 8.965 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.679 8.792 mp_irecv_dv 50230 16.2 3.292 8.720 3.292 8.720 wfi_extrapolate 11 7.9 0.005 0.034 8.452 8.452 dbcsr_mm_accdrv_process 41502 16.2 4.432 5.236 8.181 8.386 dbcsr_complete_redistribute 395 12.7 1.168 1.198 6.001 7.883 cp_fm_upper_to_full 105 14.5 5.934 7.829 5.934 7.829 fft_wrap_pw1pw2_140 523 13.2 0.478 0.527 7.591 7.712 grid_integrate_task_list 128 12.3 7.275 7.693 7.275 7.693 cp_fm_cholesky_decompose 22 10.9 7.516 7.553 7.516 7.553 density_rs2pw 128 9.7 0.006 0.006 7.023 7.429 fft3d_ps 1291 14.7 2.696 2.903 6.947 7.016 mp_alltoall_d11v 2415 14.1 6.023 6.560 6.023 6.560 copy_fm_to_dbcsr 209 11.7 0.002 0.002 4.427 6.303 rs_pw_transfer 1046 11.9 0.014 0.015 5.763 6.242 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.533 6.203 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.178 6.185 calculate_dm_sparse 128 9.5 0.001 0.001 5.835 5.929 mp_sum_l 7870 13.0 4.237 5.853 4.237 5.853 mp_allgather_i34 2507 14.6 2.110 5.608 2.110 5.608 grid_collocate_task_list 128 9.7 5.062 5.446 5.062 5.446 potential_pw2rs 128 12.3 0.020 0.023 5.267 5.284 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.936 5.055 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 3.146 4.969 mp_alltoall_i22 716 14.1 2.354 4.377 2.354 4.377 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.297 4.299 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.238 4.264 mp_sum_d 4471 12.2 2.916 3.911 2.916 3.911 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=193.972000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=889.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/18/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 4.353791E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.164591E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4093 57084. MP_Allreduce 11271 1067. MP_Sync 170 MP_Alltoall 1712 12503107. MP_ISendRecv 11776 75008. MP_Wait 28330 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.088 204.004 204.004 qs_mol_dyn_low 1 2.0 0.005 0.017 203.345 203.361 qs_forces 11 3.9 0.013 0.018 203.132 203.147 qs_energies 11 4.9 0.003 0.016 196.105 196.119 scf_env_do_scf 11 5.9 0.001 0.001 177.545 177.557 velocity_verlet 10 3.0 0.001 0.002 134.945 134.951 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 125.185 125.191 qs_scf_new_mos 117 7.6 0.001 0.001 87.266 87.555 qs_scf_loop_do_ot 117 8.6 0.001 0.001 87.265 87.554 ot_scf_mini 117 9.6 0.003 0.004 82.664 82.965 dbcsr_multiply_generic 2507 12.6 0.189 0.194 81.816 82.651 multiply_cannon 2507 13.6 0.558 0.603 55.425 58.361 multiply_cannon_loop 2507 14.6 1.180 1.207 51.193 53.218 init_scf_loop 11 6.9 0.001 0.003 52.235 52.242 prepare_preconditioner 11 7.9 0.000 0.000 47.277 47.309 make_preconditioner 11 8.9 0.000 0.000 47.277 47.309 make_full_inverse_cholesky 11 9.9 0.000 0.000 40.295 45.547 ot_mini 117 10.6 0.001 0.002 43.526 43.826 rebuild_ks_matrix 128 8.3 0.001 0.001 31.073 31.392 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.025 31.073 31.391 multiply_cannon_multrec 30084 15.6 14.084 19.822 26.004 31.162 mp_waitall_1 153770 16.5 19.392 29.357 19.392 29.357 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.300 28.592 qs_ot_get_p 128 10.4 0.001 0.002 24.956 25.269 qs_ot_get_derivative 117 11.6 0.001 0.002 23.716 24.037 make_m2s 5014 13.6 0.094 0.098 21.680 22.931 make_images 5014 14.6 1.964 2.263 21.379 22.632 qs_ot_p2m_diag 83 11.4 0.343 0.389 20.226 20.277 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.191 19.763 apply_single 128 13.6 0.001 0.001 19.191 19.763 ot_diis_step 117 11.6 0.018 0.020 19.677 19.680 cp_dbcsr_syevd 83 12.4 0.005 0.005 18.671 18.674 cp_fm_cholesky_invert 11 10.9 17.422 17.430 17.422 17.430 cp_fm_upper_to_full 105 14.7 11.409 17.008 11.409 17.008 sum_up_and_integrate 128 10.3 0.142 0.157 15.907 15.935 integrate_v_rspace 128 11.3 0.004 0.004 15.765 15.799 multiply_cannon_metrocomm3 30084 15.6 0.046 0.048 6.452 15.139 dbcsr_complete_redistribute 395 12.7 1.505 1.637 10.907 14.859 cp_fm_diag_elpa 83 13.4 0.000 0.000 14.645 14.660 cp_fm_redistribute_end 83 14.4 2.515 14.456 2.549 14.461 cp_fm_diag_elpa_base 83 14.4 11.224 13.723 11.848 14.243 qs_rho_update_rho_low 128 7.7 0.001 0.005 14.180 14.218 calculate_rho_elec 128 8.7 0.175 0.190 14.178 14.217 make_images_data 5014 15.6 0.063 0.067 11.882 14.209 hybrid_alltoall_any 5200 16.5 0.524 2.195 10.669 12.897 copy_fm_to_dbcsr 209 11.7 0.001 0.002 8.898 12.859 multiply_cannon_sync_h2d 30084 15.6 11.714 12.547 11.714 12.547 init_scf_run 11 5.9 0.000 0.001 12.169 12.171 scf_env_initial_rho_setup 11 6.9 0.001 0.004 12.169 12.171 dbcsr_mm_accdrv_process 62264 16.2 7.276 8.422 11.496 12.029 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.960 10.785 cp_fm_cholesky_decompose 22 10.9 10.344 10.440 10.344 10.440 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.734 9.966 pw_transfer 1547 11.6 0.084 0.099 9.867 9.921 mp_alltoall_i22 716 14.1 5.941 9.782 5.941 9.782 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.643 9.706 fft_wrap_pw1pw2_140 523 13.2 0.481 0.491 8.572 8.661 wfi_extrapolate 11 7.9 0.001 0.004 8.452 8.452 fft3d_ps 1291 14.7 2.798 2.861 7.871 7.938 grid_integrate_task_list 128 12.3 7.510 7.846 7.510 7.846 density_rs2pw 128 9.7 0.005 0.006 7.066 7.322 mp_alltoall_d11v 2415 14.1 6.743 7.062 6.743 7.062 multiply_cannon_metrocomm4 25070 15.6 0.076 0.085 2.800 6.958 mp_irecv_dv 76098 16.2 2.657 6.694 2.657 6.694 calculate_dm_sparse 128 9.5 0.001 0.001 6.442 6.525 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.993 6.036 potential_pw2rs 128 12.3 0.022 0.023 5.874 5.896 rs_pw_transfer 1046 11.9 0.013 0.014 5.448 5.670 grid_collocate_task_list 128 9.7 5.210 5.651 5.210 5.651 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.848 4.854 mp_alltoall_z22v 1291 16.7 4.489 4.563 4.489 4.563 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.386 4.472 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.369 4.453 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.327 4.383 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=204.004000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.727273, yerr=25.096508 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 5.909858E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.512694E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+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 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591807936 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57813. MP_Allreduce 11072 1172. MP_Sync 87 MP_Alltoall 1724 18848449. MP_ISendRecv 7740 122880. MP_Wait 20114 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 193.556 193.556 qs_mol_dyn_low 1 2.0 0.003 0.003 193.182 193.196 qs_forces 11 3.9 0.003 0.003 192.999 193.004 qs_energies 11 4.9 0.002 0.002 183.895 183.904 scf_env_do_scf 11 5.9 0.001 0.001 163.926 163.943 velocity_verlet 10 3.0 0.001 0.001 125.993 126.001 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 124.242 124.244 qs_scf_new_mos 118 7.6 0.001 0.001 85.019 85.140 qs_scf_loop_do_ot 118 8.6 0.001 0.001 85.018 85.139 dbcsr_multiply_generic 2527 12.6 0.196 0.210 82.309 82.681 ot_scf_mini 118 9.6 0.004 0.004 80.291 80.392 multiply_cannon 2527 13.6 0.592 0.639 59.112 64.859 multiply_cannon_loop 2527 14.6 0.451 0.460 53.912 54.881 ot_mini 118 10.6 0.001 0.001 43.500 43.600 init_scf_loop 11 6.9 0.000 0.000 39.530 39.533 mp_waitall_1 130650 16.6 31.748 39.494 31.748 39.494 prepare_preconditioner 11 7.9 0.000 0.000 35.365 35.573 make_preconditioner 11 8.9 0.000 0.000 35.365 35.573 make_full_inverse_cholesky 11 9.9 0.000 0.000 33.243 33.561 rebuild_ks_matrix 129 8.3 0.001 0.001 31.889 32.059 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 31.888 32.058 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.096 28.247 qs_ot_get_derivative 118 11.6 0.002 0.002 22.538 22.637 qs_ot_get_p 129 10.4 0.001 0.001 22.187 22.379 multiply_cannon_metrocomm3 10108 15.6 0.022 0.023 13.588 21.580 ot_diis_step 118 11.6 0.020 0.021 20.874 20.876 multiply_cannon_multrec 10108 15.6 10.457 14.215 17.841 20.736 make_m2s 5054 13.6 0.066 0.069 18.407 20.677 make_images 5054 14.6 2.348 2.881 18.102 20.375 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.997 20.298 apply_single 129 13.6 0.001 0.001 19.997 20.298 cp_fm_cholesky_invert 11 10.9 19.348 19.355 19.348 19.355 qs_ot_p2m_diag 83 11.4 0.496 0.501 16.669 16.684 sum_up_and_integrate 129 10.3 0.181 0.192 16.109 16.161 integrate_v_rspace 129 11.3 0.004 0.004 15.928 15.989 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.535 15.537 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.080 15.098 calculate_rho_elec 129 8.7 0.260 0.271 15.079 15.098 hybrid_alltoall_any 5240 16.5 0.842 3.836 11.159 13.901 make_images_data 5054 15.6 0.053 0.061 11.174 13.829 init_scf_run 11 5.9 0.000 0.001 12.936 12.938 scf_env_initial_rho_setup 11 6.9 0.014 0.020 12.936 12.938 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.407 12.411 cp_fm_diag_elpa_base 83 14.4 12.149 12.241 12.401 12.405 multiply_cannon_sync_h2d 10108 15.6 11.694 12.172 11.694 12.172 multiply_cannon_metrocomm1 10108 15.6 0.029 0.030 6.784 11.011 pw_transfer 1559 11.6 0.084 0.091 9.709 9.730 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 9.488 9.516 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.220 9.306 cp_fm_cholesky_decompose 22 10.9 8.852 8.962 8.852 8.962 wfi_extrapolate 11 7.9 0.001 0.001 8.940 8.941 mp_alltoall_d11v 2423 14.1 7.990 8.430 7.990 8.430 mp_allgather_i34 2527 14.6 3.379 8.121 3.379 8.121 grid_integrate_task_list 129 12.3 7.831 8.069 7.831 8.069 fft_wrap_pw1pw2_140 527 13.2 0.504 0.529 8.023 8.049 fft3d_ps 1301 14.7 2.750 2.839 7.633 7.661 dbcsr_mm_accdrv_process 20926 16.1 2.618 3.467 7.014 7.653 density_rs2pw 129 9.7 0.005 0.006 7.390 7.635 dbcsr_complete_redistribute 395 12.7 2.206 2.337 7.015 7.406 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.194 7.202 calculate_dm_sparse 129 9.5 0.001 0.001 6.421 6.528 grid_collocate_task_list 129 9.7 5.535 5.764 5.535 5.764 copy_dbcsr_to_fm 186 11.8 0.004 0.004 5.523 5.609 rs_pw_transfer 1054 12.0 0.013 0.013 5.326 5.591 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.458 5.461 potential_pw2rs 129 12.3 0.027 0.028 5.245 5.272 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.185 5.223 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.719 4.740 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.432 4.471 mp_alltoall_z22v 1301 16.7 4.262 4.393 4.262 4.393 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.329 4.353 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.931 4.245 multiply_cannon_metrocomm4 7581 15.6 0.024 0.026 1.896 4.061 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 3.838 4.039 mp_irecv_dv 29086 15.9 1.858 3.988 1.858 3.988 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=193.556000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1415.181818, yerr=50.266233 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410025771008 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 11444718956544 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 92.803064E+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 6705604128 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 2.932457E+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 716109036912 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4034 58688. MP_Allreduce 11082 1513. MP_Sync 87 MP_Alltoall 1700 36954241. MP_ISendRecv 3556 218624. MP_Wait 11506 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 0.023 0.038 295.306 295.307 qs_mol_dyn_low 1 2.0 0.003 0.003 294.785 294.798 qs_forces 11 3.9 0.003 0.003 294.655 294.660 qs_energies 11 4.9 0.002 0.002 285.969 285.981 scf_env_do_scf 11 5.9 0.001 0.001 263.900 263.911 velocity_verlet 10 3.0 0.001 0.002 213.330 213.342 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 136.288 136.289 init_scf_loop 11 6.9 0.000 0.000 127.340 127.343 prepare_preconditioner 11 7.9 0.000 0.000 122.592 122.614 make_preconditioner 11 8.9 0.000 0.000 122.592 122.614 make_full_inverse_cholesky 11 9.9 0.000 0.000 98.150 119.731 qs_scf_new_mos 116 7.6 0.001 0.001 94.057 94.141 qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.056 94.140 ot_scf_mini 116 9.6 0.004 0.004 89.256 89.292 dbcsr_multiply_generic 2488 12.5 0.212 0.221 84.492 84.931 cp_fm_upper_to_full 105 14.8 53.107 76.578 53.107 76.578 multiply_cannon 2488 13.5 0.697 0.749 59.224 60.990 multiply_cannon_loop 2488 14.5 0.467 0.480 55.091 56.245 ot_mini 116 10.6 0.001 0.001 45.567 45.621 dbcsr_complete_redistribute 395 12.7 3.985 4.027 30.251 43.418 copy_fm_to_dbcsr 209 11.7 0.001 0.001 26.780 39.924 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.398 37.370 cp_fm_cholesky_invert 11 10.9 35.448 35.454 35.448 35.454 mp_alltoall_i22 714 14.1 22.217 35.424 22.217 35.424 rebuild_ks_matrix 127 8.3 0.001 0.001 33.820 33.907 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 33.819 33.907 mp_waitall_1 104666 16.7 29.221 33.138 29.221 33.138 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.480 31.555 qs_ot_get_p 127 10.4 0.001 0.001 28.059 28.168 qs_ot_get_derivative 116 11.6 0.001 0.002 24.666 24.697 qs_ot_p2m_diag 83 11.4 0.878 0.883 23.898 23.929 cp_dbcsr_syevd 83 12.4 0.005 0.006 22.152 22.153 make_m2s 4976 13.5 0.075 0.079 20.391 21.702 make_images 4976 14.5 3.782 3.906 19.920 21.234 ot_diis_step 116 11.6 0.022 0.022 20.850 20.850 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 20.141 20.274 apply_single 127 13.6 0.001 0.001 20.141 20.274 multiply_cannon_metrocomm3 9952 15.5 0.023 0.023 19.133 20.156 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.882 18.886 cp_fm_diag_elpa_base 83 14.4 14.484 16.115 18.878 18.882 multiply_cannon_multrec 9952 15.5 10.449 12.268 17.876 17.987 sum_up_and_integrate 127 10.3 0.318 0.319 15.846 15.935 integrate_v_rspace 127 11.3 0.004 0.004 15.528 15.616 multiply_cannon_sync_h2d 9952 15.5 15.540 15.556 15.540 15.556 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.977 15.007 calculate_rho_elec 127 8.7 0.479 0.480 14.977 15.007 hybrid_alltoall_any 5162 16.4 1.289 3.021 11.076 13.303 make_images_data 4976 15.5 0.060 0.066 11.016 13.199 init_scf_run 11 5.9 0.000 0.001 12.001 12.001 scf_env_initial_rho_setup 11 6.9 0.007 0.008 12.001 12.001 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.704 9.738 cp_fm_cholesky_decompose 22 10.9 9.399 9.416 9.399 9.416 dbcsr_mm_accdrv_process 20602 16.0 3.802 5.799 7.192 9.056 wfi_extrapolate 11 7.9 0.001 0.001 8.914 8.914 grid_integrate_task_list 127 12.3 8.478 8.656 8.478 8.656 pw_transfer 1535 11.6 0.089 0.090 8.459 8.468 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 8.227 8.235 qs_energies_init_hamiltonians 11 5.9 0.026 0.031 7.985 7.985 fft_wrap_pw1pw2_140 519 13.2 0.535 0.540 7.244 7.257 mp_alltoall_d11v 2407 14.1 7.081 7.226 7.081 7.226 calculate_dm_sparse 127 9.5 0.001 0.001 6.641 6.735 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.420 6.469 grid_collocate_task_list 127 9.7 6.291 6.324 6.291 6.324 fft3d_ps 1281 14.7 2.740 2.771 6.286 6.302 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.174 6.250 density_rs2pw 127 9.7 0.005 0.005 6.080 6.108 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=295.307000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2633.363636, yerr=163.263464 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 1.259876E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 MP_ISendRecv 570 19200. MP_Wait 1302 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 0.039 0.138 86.702 86.719 qs_energies 1 2.0 0.000 0.000 85.803 85.819 ls_scf 1 3.0 0.003 0.023 84.868 84.877 dbcsr_multiply_generic 111 6.7 0.014 0.015 73.592 73.723 multiply_cannon 111 7.7 0.017 0.020 56.479 57.708 multiply_cannon_loop 111 8.7 0.207 0.222 53.001 54.264 ls_scf_main 1 4.0 0.000 0.002 52.795 52.795 density_matrix_trs4 2 5.0 0.002 0.003 47.233 47.354 ls_scf_init_scf 1 4.0 0.001 0.003 28.976 28.978 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.629 27.674 mp_waitall_1 11316 10.9 23.013 26.299 23.013 26.299 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.505 25.531 multiply_cannon_multrec 2664 9.7 8.166 8.955 15.526 17.300 multiply_cannon_sync_h2d 2664 9.7 13.482 15.606 13.482 15.606 make_m2s 222 7.7 0.008 0.011 13.248 13.805 make_images 222 8.7 0.099 0.109 13.226 13.784 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.982 13.129 make_images_data 222 9.7 0.004 0.005 7.778 8.383 hybrid_alltoall_any 227 10.6 0.215 1.835 6.665 8.158 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.619 6.980 7.975 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.517 7.822 dbcsr_mm_accdrv_process_sort 4760 11.4 6.271 7.170 6.271 7.170 calculate_norms 4752 9.8 5.527 6.142 5.527 6.142 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.132 5.271 mp_sum_l 807 5.4 3.411 4.891 3.411 4.891 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.064 3.885 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.492 3.870 mp_irecv_dv 6231 10.9 2.046 3.853 2.046 3.853 make_images_sizes 222 9.7 0.000 0.000 0.810 3.581 mp_alltoall_i44 222 10.7 0.810 3.581 0.810 3.581 arnoldi_extremal 4 6.8 0.000 0.001 3.298 3.324 arnoldi_normal_ev 4 7.8 0.001 0.007 3.298 3.324 build_subspace 16 8.4 0.009 0.012 3.189 3.192 ls_scf_post 1 4.0 0.001 0.008 3.095 3.103 ls_scf_store_result 1 5.0 0.000 0.000 2.893 2.958 dbcsr_special_finalize 555 9.7 0.005 0.006 2.312 2.747 dbcsr_merge_single_wm 555 10.7 0.467 0.602 2.304 2.739 make_images_pack 222 9.7 2.202 2.623 2.204 2.625 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.352 2.594 dbcsr_sort_data 658 11.4 2.096 2.493 2.096 2.493 dbcsr_matrix_vector_mult_local 304 10.0 2.073 2.466 2.075 2.468 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.244 2.326 buffer_matrices_ensure_size 222 8.7 1.786 2.131 1.786 2.131 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.847 1.851 rebuild_ks_matrix 3 7.3 0.000 0.000 1.837 1.841 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.009 1.837 1.841 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.719000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 2.092605E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 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 0.046 0.108 103.218 103.221 qs_energies 1 2.0 0.000 0.001 102.640 102.644 ls_scf 1 3.0 0.000 0.003 101.310 101.314 dbcsr_multiply_generic 111 6.7 0.015 0.019 87.061 87.503 multiply_cannon 111 7.7 0.029 0.043 59.072 65.002 ls_scf_main 1 4.0 0.000 0.005 62.159 62.166 multiply_cannon_loop 111 8.7 0.116 0.125 55.576 59.667 density_matrix_trs4 2 5.0 0.002 0.003 56.483 56.671 mp_waitall_1 9246 10.9 31.823 40.847 31.823 40.847 ls_scf_init_scf 1 4.0 0.000 0.002 35.583 35.584 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.443 34.532 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 32.054 32.076 multiply_cannon_multrec 1332 9.7 13.051 16.906 22.307 27.350 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 14.007 26.797 make_m2s 222 7.7 0.006 0.008 20.681 21.609 make_images 222 8.7 1.588 1.933 20.651 21.580 make_images_data 222 9.7 0.004 0.004 14.002 15.268 hybrid_alltoall_any 227 10.6 0.522 2.431 13.054 14.707 dbcsr_mm_accdrv_process 4041 10.4 0.273 0.448 8.857 10.329 dbcsr_mm_accdrv_process_sort 4041 11.4 8.452 9.905 8.452 9.905 mp_sum_l 807 5.4 6.025 9.780 6.025 9.780 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.700 8.115 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 4.419 7.695 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.205 7.660 mp_irecv_dv 3311 11.0 3.184 7.602 3.184 7.602 calculate_norms 2376 9.8 5.976 6.734 5.976 6.734 multiply_cannon_sync_h2d 1332 9.7 4.754 5.867 4.754 5.867 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.064 5.279 arnoldi_extremal 4 6.8 0.000 0.001 4.755 4.785 arnoldi_normal_ev 4 7.8 0.002 0.010 4.754 4.785 build_subspace 16 8.4 0.014 0.021 4.461 4.467 mp_allgather_i34 111 8.7 1.196 3.663 1.196 3.663 ls_scf_post 1 4.0 0.000 0.001 3.568 3.573 dbcsr_matrix_vector_mult 304 9.0 0.005 0.018 3.161 3.388 ls_scf_store_result 1 5.0 0.000 0.000 3.262 3.374 dbcsr_matrix_vector_mult_local 304 10.0 2.758 3.240 2.760 3.241 make_images_sizes 222 9.7 0.000 0.000 0.730 3.232 mp_alltoall_i44 222 10.7 0.730 3.232 0.730 3.232 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.534 2.632 make_images_pack 222 9.7 2.024 2.385 2.026 2.388 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=103.221000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1695.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 2.747339E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 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 0.038 0.057 94.273 94.275 qs_energies 1 2.0 0.000 0.000 93.685 93.692 ls_scf 1 3.0 0.000 0.002 92.307 92.314 dbcsr_multiply_generic 111 6.7 0.017 0.028 77.063 77.321 ls_scf_main 1 4.0 0.000 0.001 57.405 57.410 multiply_cannon 111 7.7 0.039 0.075 53.261 57.137 multiply_cannon_loop 111 8.7 0.100 0.106 49.647 53.663 density_matrix_trs4 2 5.0 0.002 0.003 51.425 51.599 mp_waitall_1 7374 11.0 23.821 33.775 23.821 33.775 ls_scf_init_scf 1 4.0 0.003 0.005 31.375 31.378 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.256 30.317 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.007 27.852 27.868 multiply_cannon_multrec 888 9.7 12.595 15.220 21.162 24.410 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.016 22.811 make_m2s 222 7.7 0.006 0.008 17.033 18.306 make_images 222 8.7 1.978 2.313 16.995 18.266 hybrid_alltoall_any 227 10.6 0.620 2.844 9.197 10.753 make_images_data 222 9.7 0.003 0.005 9.650 10.652 dbcsr_mm_accdrv_process 3754 10.4 0.234 0.421 8.103 9.363 dbcsr_mm_accdrv_process_sort 3754 11.4 7.733 8.942 7.733 8.942 mp_sum_l 807 5.4 5.217 8.764 5.217 8.764 multiply_cannon_sync_h2d 888 9.7 6.014 7.163 6.014 7.163 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.052 6.865 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.771 6.809 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.454 6.777 mp_irecv_dv 2335 11.1 2.438 6.711 2.438 6.711 arnoldi_extremal 4 6.8 0.000 0.003 5.253 5.276 arnoldi_normal_ev 4 7.8 0.003 0.010 5.253 5.275 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.961 5.150 build_subspace 16 8.4 0.014 0.020 4.910 4.921 calculate_norms 1584 9.8 4.258 4.593 4.258 4.593 mp_allgather_i34 111 8.7 1.457 3.848 1.457 3.848 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.507 3.805 dbcsr_matrix_vector_mult_local 304 10.0 3.045 3.614 3.047 3.616 ls_scf_post 1 4.0 0.000 0.001 3.527 3.533 ls_scf_store_result 1 5.0 0.000 0.000 3.284 3.353 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.786 2.909 make_images_sizes 222 9.7 0.000 0.000 1.083 2.218 mp_alltoall_i44 222 10.7 1.082 2.217 1.082 2.217 make_images_pack 222 9.7 1.814 2.139 1.817 2.141 dbcsr_sort_data 325 11.1 1.871 2.111 1.871 2.111 dbcsr_data_release 9322 10.9 1.287 1.965 1.287 1.965 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.275000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2179.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 3.340804E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 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 0.036 0.050 107.773 107.774 qs_energies 1 2.0 0.000 0.000 107.148 107.154 ls_scf 1 3.0 0.000 0.003 104.412 104.418 dbcsr_multiply_generic 111 6.7 0.018 0.028 86.103 86.324 ls_scf_main 1 4.0 0.000 0.002 65.253 65.254 multiply_cannon 111 7.7 0.063 0.185 55.348 59.516 density_matrix_trs4 2 5.0 0.002 0.003 57.808 58.163 multiply_cannon_loop 111 8.7 0.114 0.125 50.233 53.790 ls_scf_init_scf 1 4.0 0.004 0.015 35.915 35.920 mp_waitall_1 6438 11.0 28.247 34.690 28.247 34.690 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.098 34.185 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.004 31.504 31.519 make_m2s 222 7.7 0.007 0.008 23.393 24.774 make_images 222 8.7 3.158 3.616 23.343 24.726 multiply_cannon_multrec 1332 9.7 14.134 16.939 22.022 24.640 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 10.991 20.291 make_images_data 222 9.7 0.004 0.006 13.658 15.441 hybrid_alltoall_any 227 10.6 0.796 3.768 12.516 14.536 mp_sum_l 807 5.4 5.769 9.799 5.769 9.799 dbcsr_mm_accdrv_process 3641 10.4 0.228 0.406 7.532 9.064 dbcsr_mm_accdrv_process_sort 3641 11.4 7.157 8.650 7.157 8.650 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.500 7.975 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 4.130 7.788 multiply_cannon_sync_h2d 1332 9.7 5.481 6.275 5.481 6.275 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.076 5.971 mp_irecv_dv 3229 10.9 2.057 5.897 2.057 5.897 arnoldi_extremal 4 6.8 0.002 0.011 5.575 5.592 arnoldi_normal_ev 4 7.8 0.007 0.033 5.573 5.592 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.858 5.408 build_subspace 16 8.4 0.016 0.023 5.162 5.170 mp_allgather_i34 111 8.7 2.219 4.591 2.219 4.591 calculate_norms 2376 9.8 4.168 4.502 4.168 4.502 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.629 3.950 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.775 3.809 dbcsr_matrix_vector_mult_local 304 10.0 3.220 3.715 3.222 3.717 dbcsr_sort_data 658 11.4 3.050 3.362 3.050 3.362 ls_scf_post 1 4.0 0.000 0.001 3.243 3.248 dbcsr_special_finalize 555 9.7 0.006 0.007 2.795 3.160 dbcsr_merge_single_wm 555 10.7 0.536 0.664 2.787 3.151 ls_scf_store_result 1 5.0 0.000 0.000 2.987 3.049 make_images_sizes 222 9.7 0.000 0.000 1.092 2.966 mp_alltoall_i44 222 10.7 1.092 2.966 1.092 2.966 qs_energies_init_hamiltonians 1 3.0 0.007 0.026 2.726 2.729 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.634 2.636 rebuild_ks_matrix 3 7.3 0.000 0.000 2.610 2.612 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.610 2.612 dbcsr_data_release 10477 10.7 1.570 2.371 1.570 2.371 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=107.774000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2699.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 4.636778E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.059 100.440 100.441 qs_energies 1 2.0 0.000 0.000 99.624 99.629 ls_scf 1 3.0 0.000 0.000 97.705 97.709 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.141 79.386 ls_scf_main 1 4.0 0.000 0.000 62.463 62.464 multiply_cannon 111 7.7 0.072 0.115 56.156 61.656 density_matrix_trs4 2 5.0 0.002 0.003 55.412 55.514 multiply_cannon_loop 111 8.7 0.069 0.075 51.745 53.357 mp_waitall_1 5481 11.0 27.055 33.113 27.055 33.113 ls_scf_init_scf 1 4.0 0.000 0.001 31.613 31.617 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.432 30.475 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.238 28.252 multiply_cannon_multrec 444 9.7 14.031 16.593 21.107 22.852 make_m2s 222 7.7 0.004 0.005 18.125 20.513 make_images 222 8.7 3.743 4.439 18.064 20.453 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.327 16.494 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.284 15.075 make_images_data 222 9.7 0.003 0.004 10.243 12.637 hybrid_alltoall_any 227 10.6 0.790 3.775 9.993 12.547 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.341 6.784 7.971 multiply_cannon_sync_h2d 444 9.7 6.520 7.596 6.520 7.596 dbcsr_mm_accdrv_process_sort 3003 11.4 6.460 7.578 6.460 7.578 mp_allgather_i34 111 8.7 2.636 7.038 2.636 7.038 arnoldi_extremal 4 6.8 0.000 0.000 6.041 6.053 arnoldi_normal_ev 4 7.8 0.002 0.007 6.041 6.053 build_subspace 16 8.4 0.015 0.020 5.628 5.639 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.653 4.787 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.694 4.591 mp_irecv_dv 1241 11.2 1.675 4.565 1.675 4.565 mp_sum_l 807 5.4 2.905 4.516 2.905 4.516 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.300 4.482 dbcsr_matrix_vector_mult_local 304 10.0 3.730 4.199 3.732 4.201 make_images_sizes 222 9.7 0.000 0.000 1.211 3.696 mp_alltoall_i44 222 10.7 1.210 3.696 1.210 3.696 calculate_norms 792 9.8 3.550 3.691 3.550 3.691 ls_scf_post 1 4.0 0.000 0.000 3.628 3.634 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.396 3.499 ls_scf_store_result 1 5.0 0.000 0.000 3.408 3.457 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.991 3.289 dbcsr_finalize 304 7.8 0.062 0.078 2.201 2.255 dbcsr_merge_all 275 8.9 0.475 0.532 2.046 2.087 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.441000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3622.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44_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 8.719491E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 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 0.089 0.125 107.970 107.978 qs_energies 1 2.0 0.000 0.000 106.162 106.177 ls_scf 1 3.0 0.000 0.000 103.283 103.298 dbcsr_multiply_generic 111 6.7 0.023 0.026 77.211 77.339 ls_scf_main 1 4.0 0.000 0.000 65.486 65.487 density_matrix_trs4 2 5.0 0.002 0.003 56.633 56.688 multiply_cannon 111 7.7 0.154 0.248 49.628 51.790 multiply_cannon_loop 111 8.7 0.067 0.069 46.179 46.764 ls_scf_init_scf 1 4.0 0.001 0.001 34.060 34.061 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.686 32.697 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.853 29.863 mp_waitall_1 4569 11.1 21.993 25.693 21.993 25.693 make_m2s 222 7.7 0.005 0.005 24.015 24.989 make_images 222 8.7 4.623 5.011 23.908 24.881 multiply_cannon_multrec 444 9.7 17.815 18.617 22.453 23.208 hybrid_alltoall_any 227 10.6 1.661 3.621 12.825 15.901 make_images_data 222 9.7 0.003 0.003 13.146 15.664 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.254 10.748 multiply_cannon_sync_h2d 444 9.7 8.829 8.872 8.829 8.872 arnoldi_extremal 4 6.8 0.000 0.000 7.584 7.597 arnoldi_normal_ev 4 7.8 0.003 0.009 7.583 7.597 build_subspace 16 8.4 0.026 0.036 7.030 7.039 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.585 5.729 dbcsr_matrix_vector_mult_local 304 10.0 5.102 5.409 5.105 5.411 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.013 5.281 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.788 4.879 dbcsr_mm_accdrv_process 1814 10.4 0.242 0.347 4.472 4.589 dbcsr_mm_accdrv_process_sort 1814 11.4 4.157 4.283 4.157 4.283 make_images_sizes 222 9.7 0.000 0.000 1.505 3.773 mp_alltoall_i44 222 10.7 1.505 3.773 1.505 3.773 ls_scf_post 1 4.0 0.000 0.000 3.736 3.751 ls_scf_store_result 1 5.0 0.000 0.000 3.477 3.496 mp_allgather_i34 111 8.7 1.091 3.375 1.091 3.375 calculate_norms 792 9.8 3.258 3.318 3.258 3.318 dbcsr_finalize 304 7.8 0.082 0.089 3.082 3.127 dbcsr_merge_all 275 8.9 0.893 0.916 2.868 2.907 dbcsr_complete_redistribute 5 7.6 1.435 1.474 2.769 2.866 qs_energies_init_hamiltonians 1 3.0 0.002 0.005 2.849 2.849 dbcsr_data_release 12724 10.6 2.321 2.823 2.321 2.823 matrix_ls_to_qs 2 6.0 0.000 0.000 2.414 2.527 dbcsr_sort_data 325 11.1 2.444 2.500 2.444 2.500 dbcsr_new_transposed 4 7.5 0.243 0.252 2.299 2.314 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.236 2.238 dbcsr_frobenius_norm 74 6.6 2.058 2.126 2.178 2.217 dbcsr_add_d 103 6.2 0.000 0.000 2.135 2.205 dbcsr_add_anytype 103 7.2 0.859 0.893 2.135 2.205 rebuild_ks_matrix 3 7.3 0.000 0.000 2.169 2.171 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.169 2.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.978000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6835.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: c46dbb59861cfd0a7f9d91cd65bb6cd51d673c44 Summary: empty Status: OK