=== This is the CP2K Performance-Test === Updating ffa692a54..3c672a11f Fast-forward arch/Linux-intel-x86_64.psmp | 25 ++++- exts/build_dbcsr/Makefile | 2 - src/arnoldi/arnoldi_types.F | 8 +- tools/docker/Dockerfile.prod_cuda_A100 | 3 + tools/docker/Dockerfile.prod_cuda_P100 | 3 + tools/docker/Dockerfile.prod_cuda_V100 | 3 + tools/docker/Dockerfile.prod_generic_pdbg | 3 + tools/docker/Dockerfile.prod_generic_psmp | 3 + tools/docker/Dockerfile.prod_generic_sdbg | 3 + tools/docker/Dockerfile.prod_generic_ssmp | 3 + tools/docker/Dockerfile.prod_intel_psmp | 102 +++++++++++++++++++ tools/docker/Dockerfile.prod_pdbg | 3 + tools/docker/Dockerfile.prod_psmp | 3 + tools/docker/Dockerfile.prod_sdbg | 3 + tools/docker/Dockerfile.prod_ssmp | 3 + tools/docker/Dockerfile.test_intel-psmp | 17 +--- tools/docker/Dockerfile.test_minimal | 1 + tools/docker/generate_dockerfiles.py | 45 +++++---- tools/precommit/check_file_properties.py | 7 +- tools/toolchain/scripts/arch_base.tmpl | 1 + tools/toolchain/scripts/generate_arch_files.sh | 111 +++++++++++++++------ tools/toolchain/scripts/stage0/install_intel.sh | 9 +- tools/toolchain/scripts/stage0/setup_buildtools.sh | 45 +++++++-- tools/toolchain/scripts/stage1/install_intelmpi.sh | 27 +++-- tools/toolchain/scripts/stage8/install_sirius.sh | 15 ++- tools/toolchain/scripts/stage8/install_spla.sh | 7 +- tools/toolchain/scripts/tool_kit.sh | 2 +- 27 files changed, 357 insertions(+), 100 deletions(-) create mode 100644 tools/docker/Dockerfile.prod_intel_psmp Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 3c672a11fbac112fc52c78be5ad5d583e8a7d0ae ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/01 job id: 45169834 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/02 job id: 45169835 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/03 job id: 45169836 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/04 job id: 45169837 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/05 job id: 45169838 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/06 job id: 45169839 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/07 job id: 45169840 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/08 job id: 45169841 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/09 job id: 45169842 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/10 job id: 45169843 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/11 job id: 45169844 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/12 job id: 45169845 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/13 job id: 45169847 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/14 job id: 45169848 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/15 job id: 45169849 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/16 job id: 45169854 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/17 job id: 45169855 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/18 job id: 45169856 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/19 job id: 45169857 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/20 job id: 45169858 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/21 job id: 45169860 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/22 job id: 45169861 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/23 job id: 45169862 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/24 job id: 45169863 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/25 job id: 45169865 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/26 job id: 45169870 --- 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/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.036 134.676 134.677 farming_run 1 2.0 134.025 134.027 134.645 134.649 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.459102E+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 231 1098811. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.035 115.974 115.974 qs_energies 1 2.0 0.000 0.000 115.697 115.700 mp2_main 1 3.0 0.000 0.000 113.606 113.609 mp2_gpw_main 1 4.0 0.052 0.069 112.592 112.594 mp2_ri_gpw_compute_in 1 5.0 0.174 0.199 93.664 94.090 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.450 55.888 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.170 41.772 47.173 get_2c_integrals 1 6.0 0.001 0.018 37.444 38.030 integrate_v_rspace 273 8.0 0.438 0.452 25.105 30.307 pw_transfer 6555 10.6 0.368 0.381 27.473 27.884 grid_integrate_task_list 273 9.0 20.909 26.612 20.909 26.612 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.122 26.437 fft_wrap_pw1pw2_100 2178 12.4 1.225 1.452 23.637 23.954 compute_2c_integrals 1 7.0 0.022 0.024 19.773 19.797 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.989 19.450 mp2_eri_2c_integrate_gpw 1 9.0 2.377 2.438 18.986 19.447 rpa_ri_compute_en 1 5.0 0.014 0.016 18.790 18.888 cp_fm_cholesky_decompose 12 8.2 17.615 18.212 17.615 18.212 cholesky_decomp 1 7.0 0.000 0.000 16.513 17.112 fft3d_s 5443 13.4 16.155 16.556 16.178 16.578 ao_to_mo_and_store_B_mult_1 272 7.0 10.849 15.559 10.849 15.559 calculate_wavefunction 272 8.0 5.463 5.600 12.585 13.233 rpa_num_int 1 6.0 0.000 0.001 10.512 10.512 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.496 10.509 calc_mat_Q 8 8.0 0.000 0.000 9.350 9.444 contract_S_to_Q 8 9.0 0.000 0.000 8.769 8.864 calc_potential_gpw 544 9.5 0.006 0.007 8.291 8.667 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.270 8.551 parallel_gemm_fm 14 9.1 0.000 0.000 8.355 8.423 parallel_gemm_fm_cosma 14 10.1 8.355 8.423 8.355 8.423 potential_pw2rs 545 10.0 0.108 0.109 7.716 8.328 collocate_single_gaussian 272 10.0 0.039 0.042 7.517 7.790 create_integ_mat 1 6.0 0.022 0.028 7.728 7.729 array2fm 1 7.0 0.000 0.000 6.728 7.186 pw_scatter_s 2720 13.7 4.435 4.591 4.435 4.591 pw_gather_s 2722 13.2 3.890 4.239 3.890 4.239 array2fm_buffer_send 1 8.0 2.981 3.161 2.981 3.161 pw_poisson_solve 545 10.5 1.128 1.166 2.193 2.366 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.590760, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2729.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 0.030 0.040 397.532 397.535 farming_run 1 2.0 396.635 396.643 397.474 397.478 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.231278E+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 744 385880. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 11088186. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.043 209.858 209.859 qs_energies 1 2.0 0.002 0.015 209.588 209.606 scf_env_do_scf 1 3.0 0.000 0.000 106.619 106.619 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.730 105.737 rebuild_ks_matrix 4 6.0 0.000 0.000 105.729 105.736 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 105.729 105.736 hfx_ks_matrix 4 8.0 0.001 0.001 105.337 105.340 integrate_four_center 4 9.0 0.144 0.461 105.336 105.340 mp2_main 1 3.0 0.001 0.016 102.666 102.686 mp2_gpw_main 1 4.0 0.035 0.064 101.743 101.765 integrate_four_center_main 4 10.0 0.118 0.570 96.659 99.423 integrate_four_center_bin 264 11.0 96.541 99.304 96.541 99.304 init_scf_loop 1 4.0 0.000 0.000 92.302 92.302 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.958 76.100 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.495 55.634 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.157 42.139 47.323 integrate_v_rspace 95 8.0 0.400 0.561 28.518 33.700 pw_transfer 2240 10.6 0.144 0.172 29.941 30.421 ao_to_mo_and_store_B_mult_1 91 7.0 10.675 29.966 10.675 29.966 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.952 29.433 grid_integrate_task_list 95 9.0 23.803 29.157 23.803 29.157 mp2_ri_gpw_compute_en 1 5.0 0.057 0.079 26.624 28.556 fft_wrap_pw1pw2_100 730 12.4 1.272 1.438 26.634 27.129 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.834 1.912 24.820 24.830 get_2c_integrals 1 6.0 0.000 0.000 20.384 20.402 compute_2c_integrals 1 7.0 0.004 0.016 19.364 19.369 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.876 19.207 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.911 18.875 19.206 fft3d_s 1823 13.4 18.413 18.747 18.427 18.761 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.315 14.315 calculate_wavefunction 91 8.0 2.019 2.059 9.752 9.983 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.588 8.790 9.282 potential_pw2rs 186 10.0 0.034 0.035 8.615 9.073 local_gemm 172 8.0 8.235 8.708 8.235 8.708 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.266 8.503 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.519 7.809 8.297 calc_potential_gpw 182 9.5 0.002 0.002 7.956 8.236 collocate_single_gaussian 91 10.0 0.018 0.039 7.870 8.037 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.424 6.342 6.424 mp_sendrecv_dm3 2068 8.0 5.846 6.328 5.846 6.328 mp_sync 37 10.5 3.339 5.854 3.339 5.854 pw_gather_s 912 13.2 4.898 5.365 4.898 5.365 pw_scatter_s 910 13.7 3.968 4.398 3.968 4.398 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.740652, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.907584E+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 272. MP_Sync 530 MP_Alltoall 2083 590417. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 49.177 49.178 qs_mol_dyn_low 1 2.0 0.003 0.003 48.929 48.944 qs_forces 11 3.9 0.002 0.003 48.829 48.831 qs_energies 11 4.9 0.001 0.001 47.368 47.374 scf_env_do_scf 11 5.9 0.000 0.001 41.355 41.355 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 39.272 39.272 dbcsr_multiply_generic 2286 12.5 0.091 0.096 29.443 29.827 qs_scf_new_mos 108 7.5 0.000 0.001 28.968 29.253 qs_scf_loop_do_ot 108 8.5 0.000 0.001 28.968 29.252 ot_scf_mini 108 9.5 0.002 0.002 27.497 27.675 multiply_cannon 2286 13.5 0.184 0.194 24.404 25.609 multiply_cannon_loop 2286 14.5 1.426 1.492 23.673 24.906 velocity_verlet 10 3.0 0.010 0.015 22.977 22.978 ot_mini 108 10.5 0.001 0.001 16.039 16.295 qs_ot_get_derivative 108 11.5 0.001 0.001 13.333 13.519 mp_waitall_1 245248 16.5 6.356 12.881 6.356 12.881 multiply_cannon_metrocomm3 54864 15.5 0.071 0.077 4.604 11.687 multiply_cannon_multrec 54864 15.5 4.552 7.110 7.941 11.552 rebuild_ks_matrix 119 8.3 0.000 0.000 8.054 8.175 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.053 8.175 qs_ot_get_p 119 10.4 0.001 0.001 7.303 7.569 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.105 7.214 multiply_cannon_sync_h2d 54864 15.5 6.348 6.860 6.348 6.860 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.071 5.105 mp_sum_l 7207 12.9 3.047 4.932 3.047 4.932 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.329 4.770 init_scf_run 11 5.9 0.000 0.001 4.757 4.757 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.757 4.757 sum_up_and_integrate 119 10.3 0.012 0.015 4.669 4.676 integrate_v_rspace 119 11.3 0.002 0.003 4.657 4.665 dbcsr_mm_accdrv_process 76910 16.1 1.028 1.617 3.310 4.618 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.393 4.483 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.394 4.394 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.287 4.364 calculate_rho_elec 119 8.7 0.012 0.017 4.287 4.363 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.168 4.169 cp_fm_redistribute_end 50 14.0 2.126 4.138 2.133 4.142 cp_fm_diag_elpa_base 50 14.0 2.002 4.025 2.007 4.035 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.854 3.040 apply_single 119 13.6 0.000 0.000 2.853 3.039 rs_pw_transfer 974 11.9 0.012 0.013 2.911 3.007 calculate_dm_sparse 119 9.5 0.000 0.001 2.792 2.933 jit_kernel_multiply 13 15.8 2.226 2.927 2.226 2.927 calculate_first_density_matrix 1 7.0 0.000 0.000 2.643 2.646 ot_diis_step 108 11.5 0.006 0.006 2.549 2.550 density_rs2pw 119 9.7 0.004 0.004 2.375 2.513 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.264 2.266 grid_integrate_task_list 119 12.3 2.014 2.113 2.014 2.113 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.040 2.082 acc_transpose_blocks 54864 15.5 0.210 0.234 1.635 2.075 init_scf_loop 11 6.9 0.000 0.000 2.062 2.062 wfi_extrapolate 11 7.9 0.001 0.001 2.054 2.054 potential_pw2rs 119 12.3 0.004 0.004 2.007 2.024 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.972 2.021 pw_transfer 1439 11.6 0.053 0.058 1.912 1.983 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.835 1.910 make_m2s 4572 13.5 0.053 0.056 1.682 1.727 fft3d_ps 1201 14.6 0.371 0.474 1.606 1.676 make_images 4572 14.5 0.132 0.138 1.600 1.648 mp_sum_d 4135 12.0 0.961 1.598 0.961 1.598 multiply_cannon_metrocomm1 54864 15.5 0.055 0.060 0.980 1.596 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.479 1.491 fft_wrap_pw1pw2_140 487 13.2 0.082 0.095 1.410 1.486 mp_waitany 12084 13.8 1.242 1.408 1.242 1.408 mp_alltoall_d11v 2130 13.8 1.246 1.394 1.246 1.394 grid_collocate_task_list 119 9.7 1.294 1.360 1.294 1.360 acc_transpose_blocks_kernels 54864 16.5 0.226 0.349 0.764 1.042 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.998 1.012 prepare_preconditioner 11 7.9 0.000 0.000 0.974 1.008 make_preconditioner 11 8.9 0.000 0.000 0.974 1.008 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=49.178000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.890724 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 489.168896E+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 54 MP_Alltoall 2060 1051564. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 40.242 40.244 qs_mol_dyn_low 1 2.0 0.003 0.004 39.754 39.980 qs_forces 11 3.9 0.007 0.040 39.678 39.679 qs_energies 11 4.9 0.005 0.021 37.941 37.945 scf_env_do_scf 11 5.9 0.001 0.002 32.548 32.549 scf_env_do_scf_inner_loop 108 6.5 0.002 0.009 30.008 30.009 dbcsr_multiply_generic 2286 12.5 0.099 0.102 21.727 22.089 qs_scf_new_mos 108 7.5 0.001 0.001 20.519 20.764 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.518 20.764 ot_scf_mini 108 9.5 0.002 0.003 19.641 19.812 velocity_verlet 10 3.0 0.003 0.005 18.488 18.490 multiply_cannon 2286 13.5 0.206 0.214 16.672 18.229 multiply_cannon_loop 2286 14.5 0.890 0.965 15.574 17.000 ot_mini 108 10.5 0.001 0.001 12.143 12.376 mp_waitall_1 200699 16.5 6.011 11.255 6.011 11.255 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.294 9.901 qs_ot_get_derivative 108 11.5 0.001 0.001 9.685 9.860 multiply_cannon_multrec 27432 15.5 2.019 4.777 6.009 8.934 rebuild_ks_matrix 119 8.3 0.000 0.000 7.373 7.522 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.372 7.522 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.525 6.660 dbcsr_mm_accdrv_process 47894 16.0 3.008 4.846 3.921 5.813 qs_ot_get_p 119 10.4 0.001 0.001 4.623 4.856 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.649 4.544 sum_up_and_integrate 119 10.3 0.024 0.028 4.342 4.348 integrate_v_rspace 119 11.3 0.002 0.003 4.318 4.325 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.099 4.206 apply_single 119 13.6 0.000 0.000 3.099 4.205 mp_sum_l 7207 12.9 2.121 4.086 2.121 4.086 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.960 3.994 calculate_rho_elec 119 8.7 0.021 0.024 3.960 3.993 init_scf_run 11 5.9 0.000 0.001 3.976 3.977 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.976 3.977 rs_pw_transfer 974 11.9 0.010 0.011 2.876 3.301 qs_ot_p2m_diag 50 11.0 0.009 0.012 3.141 3.159 multiply_cannon_sync_h2d 27432 15.5 2.211 2.797 2.211 2.797 density_rs2pw 119 9.7 0.004 0.004 2.278 2.729 cp_dbcsr_syevd 50 12.0 0.005 0.006 2.708 2.708 make_m2s 4572 13.5 0.052 0.054 2.498 2.706 make_images 4572 14.5 0.200 0.236 2.411 2.618 init_scf_loop 11 6.9 0.001 0.005 2.517 2.517 calculate_first_density_matrix 1 7.0 0.001 0.002 2.432 2.436 ot_diis_step 108 11.5 0.010 0.011 2.409 2.410 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.358 2.360 cp_fm_redistribute_end 50 14.0 1.191 2.320 1.196 2.324 cp_fm_diag_elpa_base 50 14.0 1.092 2.216 1.122 2.263 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.140 2.231 calculate_dm_sparse 119 9.5 0.000 0.001 2.120 2.201 pw_transfer 1439 11.6 0.065 0.072 2.090 2.123 potential_pw2rs 119 12.3 0.006 0.006 2.059 2.076 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.999 2.035 jit_kernel_multiply 9 16.0 0.861 1.936 0.861 1.936 grid_integrate_task_list 119 12.3 1.830 1.921 1.830 1.921 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.912 1.915 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.703 1.746 fft3d_ps 1201 14.6 0.515 0.566 1.700 1.733 prepare_preconditioner 11 7.9 0.000 0.001 1.592 1.619 make_preconditioner 11 8.9 0.000 0.003 1.592 1.619 fft_wrap_pw1pw2_140 487 13.2 0.079 0.087 1.549 1.587 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.488 1.545 make_images_data 4572 15.5 0.044 0.050 1.144 1.543 acc_transpose_blocks 27432 15.5 0.108 0.113 1.178 1.483 wfi_extrapolate 11 7.9 0.001 0.001 1.478 1.478 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.003 1.472 grid_collocate_task_list 119 9.7 1.230 1.365 1.230 1.365 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.350 1.359 mp_alltoall_d11v 2130 13.8 1.212 1.358 1.212 1.358 mp_allgather_i34 2286 14.5 0.543 1.289 0.543 1.289 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.160 1.206 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.074 1.075 rs_pw_transfer_RS2PW_140 130 11.5 0.149 0.236 0.661 1.069 mp_sum_d 4135 12.0 0.594 1.044 0.594 1.044 mp_waitany 5720 13.7 0.626 0.993 0.626 0.993 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.907 0.921 mp_alltoall_z22v 1201 16.6 0.768 0.872 0.768 0.872 acc_transpose_blocks_kernels 27432 16.5 0.181 0.269 0.651 0.871 rs_pw_transfer_PW2RS_50 119 14.3 0.587 0.607 0.777 0.826 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.244000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.727273, yerr=1.135454 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.149888E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 707867. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.046 32.732 32.742 qs_mol_dyn_low 1 2.0 0.003 0.003 32.417 32.428 qs_forces 11 3.9 0.003 0.003 32.332 32.343 qs_energies 11 4.9 0.001 0.002 30.741 30.752 scf_env_do_scf 11 5.9 0.000 0.001 25.916 25.916 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 23.358 23.358 dbcsr_multiply_generic 2286 12.5 0.094 0.097 16.537 16.635 velocity_verlet 10 3.0 0.002 0.002 15.369 15.371 qs_scf_new_mos 108 7.5 0.001 0.001 15.037 15.070 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.036 15.070 ot_scf_mini 108 9.5 0.002 0.003 14.323 14.347 multiply_cannon 2286 13.5 0.194 0.202 13.203 14.035 multiply_cannon_loop 2286 14.5 0.630 0.658 12.422 13.292 ot_mini 108 10.5 0.001 0.001 8.812 8.828 qs_ot_get_derivative 108 11.5 0.001 0.001 7.314 7.337 multiply_cannon_multrec 18288 15.5 1.953 2.892 6.896 7.260 rebuild_ks_matrix 119 8.3 0.000 0.000 6.435 6.447 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.435 6.446 dbcsr_mm_accdrv_process 38222 16.0 4.226 5.464 4.860 5.831 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.689 5.700 sum_up_and_integrate 119 10.3 0.031 0.032 4.005 4.011 integrate_v_rspace 119 11.3 0.003 0.003 3.974 3.983 mp_waitall_1 158411 16.6 2.687 3.679 2.687 3.679 init_scf_run 11 5.9 0.000 0.001 3.634 3.634 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.634 3.634 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.517 3.526 calculate_rho_elec 119 8.7 0.031 0.032 3.516 3.526 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.738 3.416 qs_ot_get_p 119 10.4 0.001 0.001 3.350 3.373 init_scf_loop 11 6.9 0.000 0.000 2.540 2.540 rs_pw_transfer 974 11.9 0.009 0.010 2.289 2.534 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.096 2.438 apply_single 119 13.6 0.000 0.000 2.096 2.437 calculate_first_density_matrix 1 7.0 0.000 0.000 2.390 2.391 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.527 2.368 density_rs2pw 119 9.7 0.004 0.004 2.033 2.296 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.269 2.274 pw_transfer 1439 11.6 0.065 0.072 1.997 2.008 cp_dbcsr_syevd 50 12.0 0.004 0.004 2.003 2.003 make_m2s 4572 13.5 0.044 0.046 1.798 1.931 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.904 1.919 grid_integrate_task_list 119 12.3 1.795 1.886 1.795 1.886 make_images 4572 14.5 0.189 0.201 1.714 1.845 calculate_dm_sparse 119 9.5 0.000 0.001 1.826 1.840 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.827 1.828 potential_pw2rs 119 12.3 0.007 0.008 1.769 1.775 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.743 1.753 cp_fm_diag_elpa_base 50 14.0 1.719 1.732 1.741 1.751 prepare_preconditioner 11 7.9 0.000 0.000 1.748 1.750 make_preconditioner 11 8.9 0.000 0.000 1.748 1.750 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.601 1.683 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.674 1.680 jit_kernel_multiply 8 16.2 0.583 1.661 0.583 1.661 multiply_cannon_sync_h2d 18288 15.5 1.386 1.600 1.386 1.600 fft3d_ps 1201 14.6 0.525 0.544 1.583 1.600 mp_sum_l 7207 12.9 1.161 1.564 1.161 1.564 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.549 1.561 fft_wrap_pw1pw2_140 487 13.2 0.090 0.093 1.514 1.526 ot_diis_step 108 11.5 0.011 0.011 1.478 1.478 grid_collocate_task_list 119 9.7 1.214 1.366 1.214 1.366 acc_transpose_blocks 18288 15.5 0.075 0.078 1.239 1.267 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.205 1.211 wfi_extrapolate 11 7.9 0.001 0.001 1.197 1.197 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.934 0.944 make_images_data 4572 15.5 0.044 0.048 0.807 0.937 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.875 0.898 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.689 0.867 acc_transpose_blocks_kernels 18288 16.5 0.209 0.217 0.803 0.823 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.817 0.819 mp_alltoall_d11v 2130 13.8 0.682 0.811 0.682 0.811 mp_alltoall_z22v 1201 16.6 0.658 0.771 0.658 0.771 mp_waitany 9880 13.7 0.505 0.764 0.505 0.764 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.121 0.497 0.740 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.661 0.738 cp_fm_cholesky_invert 11 10.9 0.724 0.728 0.724 0.728 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.742000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.181818, yerr=1.402477 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 546.922496E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.084 35.425 35.427 qs_mol_dyn_low 1 2.0 0.003 0.003 35.127 35.133 qs_forces 11 3.9 0.007 0.037 35.037 35.039 qs_energies 11 4.9 0.005 0.034 33.285 33.292 scf_env_do_scf 11 5.9 0.001 0.002 27.965 27.967 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 24.561 24.561 dbcsr_multiply_generic 2286 12.5 0.098 0.101 18.038 18.146 velocity_verlet 10 3.0 0.014 0.026 17.735 17.737 qs_scf_new_mos 108 7.5 0.001 0.001 16.033 16.090 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.033 16.090 ot_scf_mini 108 9.5 0.002 0.003 15.108 15.158 multiply_cannon 2286 13.5 0.224 0.270 14.456 14.943 multiply_cannon_loop 2286 14.5 0.931 0.962 13.520 13.969 ot_mini 108 10.5 0.001 0.001 9.143 9.205 multiply_cannon_multrec 27432 15.5 2.356 3.043 8.710 9.150 dbcsr_mm_accdrv_process 47916 15.9 5.314 6.908 6.262 7.512 qs_ot_get_derivative 108 11.5 0.001 0.001 7.339 7.389 rebuild_ks_matrix 119 8.3 0.000 0.000 6.610 6.658 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.609 6.658 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.876 5.920 sum_up_and_integrate 119 10.3 0.036 0.039 3.829 3.837 integrate_v_rspace 119 11.3 0.003 0.004 3.794 3.802 init_scf_run 11 5.9 0.000 0.001 3.791 3.791 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.791 3.791 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.586 3.620 calculate_rho_elec 119 8.7 0.040 0.046 3.585 3.620 qs_ot_get_p 119 10.4 0.001 0.001 3.377 3.452 init_scf_loop 11 6.9 0.002 0.012 3.385 3.385 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.634 3.150 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.151 2.606 apply_single 119 13.6 0.000 0.000 2.150 2.606 prepare_preconditioner 11 7.9 0.000 0.001 2.529 2.538 make_preconditioner 11 8.9 0.000 0.001 2.529 2.538 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.141 2.463 calculate_first_density_matrix 1 7.0 0.001 0.004 2.410 2.412 mp_waitall_1 137007 16.6 1.717 2.323 1.717 2.323 make_m2s 4572 13.5 0.055 0.056 2.130 2.228 calculate_dm_sparse 119 9.5 0.000 0.000 2.149 2.207 rs_pw_transfer 974 11.9 0.009 0.010 2.013 2.205 density_rs2pw 119 9.7 0.004 0.005 2.009 2.182 pw_transfer 1439 11.6 0.065 0.071 2.129 2.167 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.129 2.138 make_images 4572 14.5 0.269 0.331 2.022 2.120 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.036 2.079 grid_integrate_task_list 119 12.3 1.816 1.918 1.816 1.918 jit_kernel_multiply 10 16.0 0.887 1.906 0.887 1.906 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.878 1.905 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.846 1.849 cp_dbcsr_syevd 50 12.0 0.004 0.005 1.814 1.815 ot_diis_step 108 11.5 0.012 0.012 1.763 1.763 fft3d_ps 1201 14.6 0.562 0.615 1.709 1.749 fft_wrap_pw1pw2_140 487 13.2 0.089 0.096 1.683 1.733 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.662 1.676 potential_pw2rs 119 12.3 0.008 0.010 1.588 1.593 mp_sum_l 7207 12.9 1.042 1.580 1.042 1.580 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.563 1.572 cp_fm_diag_elpa_base 50 14.0 1.528 1.545 1.560 1.569 acc_transpose_blocks 27432 15.5 0.112 0.114 1.460 1.484 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.342 1.352 grid_collocate_task_list 119 9.7 1.219 1.330 1.219 1.330 wfi_extrapolate 11 7.9 0.001 0.001 1.326 1.326 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.709 1.213 cp_fm_upper_to_full 72 14.2 0.807 1.146 0.807 1.146 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.113 1.115 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.089 1.108 multiply_cannon_sync_h2d 27432 15.5 0.998 1.056 0.998 1.056 dbcsr_complete_redistribute 329 12.2 0.123 0.150 0.772 1.044 make_images_data 4572 15.5 0.044 0.048 0.833 0.942 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.723 0.879 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.871 acc_transpose_blocks_kernels 27432 16.5 0.267 0.273 0.839 0.852 mp_alltoall_d11v 2130 13.8 0.716 0.844 0.716 0.844 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.572 0.838 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.828 0.832 mp_alltoall_z22v 1201 16.6 0.729 0.771 0.729 0.771 cp_fm_cholesky_invert 11 10.9 0.743 0.746 0.743 0.746 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.427000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=520.363636, yerr=2.496278 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 607.010816E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.055 28.281 28.294 qs_mol_dyn_low 1 2.0 0.003 0.003 28.100 28.105 qs_forces 11 3.9 0.002 0.003 27.978 27.980 qs_energies 11 4.9 0.001 0.001 26.263 26.266 scf_env_do_scf 11 5.9 0.000 0.001 21.394 21.394 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 18.915 18.915 velocity_verlet 10 3.0 0.008 0.009 14.397 14.402 dbcsr_multiply_generic 2286 12.5 0.090 0.094 12.212 12.281 qs_scf_new_mos 108 7.5 0.001 0.001 10.862 10.889 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.861 10.889 ot_scf_mini 108 9.5 0.002 0.002 10.192 10.224 multiply_cannon 2286 13.5 0.230 0.239 9.730 10.114 multiply_cannon_loop 2286 14.5 0.327 0.340 8.834 9.035 multiply_cannon_multrec 9144 15.5 1.676 1.921 5.934 6.176 rebuild_ks_matrix 119 8.3 0.000 0.000 5.993 6.015 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 5.993 6.015 ot_mini 108 10.5 0.001 0.001 5.661 5.695 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.342 5.363 qs_ot_get_derivative 108 11.5 0.001 0.001 4.369 4.399 dbcsr_mm_accdrv_process 12550 15.8 3.440 4.189 4.158 4.283 sum_up_and_integrate 119 10.3 0.038 0.042 3.661 3.664 integrate_v_rspace 119 11.3 0.003 0.003 3.622 3.626 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.566 3.572 calculate_rho_elec 119 8.7 0.060 0.061 3.565 3.571 init_scf_run 11 5.9 0.000 0.001 3.396 3.396 scf_env_initial_rho_setup 11 6.9 0.009 0.017 3.395 3.395 qs_ot_get_p 119 10.4 0.001 0.001 2.753 2.802 init_scf_loop 11 6.9 0.000 0.000 2.458 2.458 calculate_first_density_matrix 1 7.0 0.000 0.000 2.261 2.269 pw_transfer 1439 11.6 0.066 0.070 2.166 2.177 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.073 2.085 density_rs2pw 119 9.7 0.004 0.004 1.891 2.033 mp_waitall_1 115863 16.7 1.441 1.982 1.441 1.982 grid_integrate_task_list 119 12.3 1.834 1.944 1.834 1.944 make_m2s 4572 13.5 0.034 0.035 1.708 1.860 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.828 1.831 calculate_dm_sparse 119 9.5 0.000 0.000 1.812 1.831 rs_pw_transfer 974 11.9 0.008 0.008 1.669 1.802 make_images 4572 14.5 0.267 0.300 1.619 1.769 fft3d_ps 1201 14.6 0.566 0.576 1.731 1.744 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.717 1.730 prepare_preconditioner 11 7.9 0.000 0.000 1.713 1.718 make_preconditioner 11 8.9 0.000 0.000 1.713 1.718 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.635 1.636 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.598 1.623 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.591 1.592 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.473 1.491 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.437 1.446 potential_pw2rs 119 12.3 0.010 0.011 1.410 1.413 grid_collocate_task_list 119 9.7 1.267 1.386 1.267 1.386 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.339 1.347 cp_fm_diag_elpa_base 50 14.0 1.312 1.331 1.338 1.346 ot_diis_step 108 11.5 0.012 0.013 1.280 1.281 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.250 1.251 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.236 1.241 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.157 1.173 apply_single 119 13.6 0.000 0.000 1.157 1.173 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.105 1.119 jit_kernel_multiply 6 15.8 0.681 1.084 0.681 1.084 wfi_extrapolate 11 7.9 0.001 0.001 1.080 1.080 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.785 1.009 make_images_data 4572 15.5 0.038 0.042 0.801 0.973 acc_transpose_blocks 9144 15.5 0.037 0.038 0.927 0.962 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.919 mp_alltoall_d11v 2130 13.8 0.780 0.906 0.780 0.906 cp_fm_cholesky_invert 11 10.9 0.857 0.860 0.857 0.860 multiply_cannon_sync_h2d 9144 15.5 0.719 0.787 0.719 0.787 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.773 0.775 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.706 0.757 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.722 0.730 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.688 0.720 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.346 0.670 mp_alltoall_z22v 1201 16.6 0.612 0.666 0.612 0.666 mp_allgather_i34 2286 14.5 0.231 0.652 0.231 0.652 jit_kernel_transpose 5 15.6 0.572 0.601 0.572 0.601 yz_to_x 606 15.1 0.266 0.277 0.584 0.599 mp_waitany 5200 13.7 0.456 0.592 0.456 0.592 x_to_yz 595 16.2 0.276 0.288 0.569 0.578 qs_create_task_list 11 7.9 0.000 0.001 0.541 0.570 generate_qs_task_list 11 8.9 0.190 0.212 0.541 0.569 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.294000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=573.545455, yerr=5.975155 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 744.460288E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.031 41.868 41.869 qs_mol_dyn_low 1 2.0 0.003 0.003 41.602 41.607 qs_forces 11 3.9 0.002 0.003 41.415 41.417 qs_energies 11 4.9 0.001 0.001 39.431 39.434 scf_env_do_scf 11 5.9 0.001 0.001 33.331 33.331 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.462 25.463 velocity_verlet 10 3.0 0.002 0.002 23.449 23.469 dbcsr_multiply_generic 2286 12.5 0.098 0.101 17.707 17.814 qs_scf_new_mos 108 7.5 0.001 0.001 15.719 15.810 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.718 15.809 multiply_cannon 2286 13.5 0.305 0.316 13.962 14.820 ot_scf_mini 108 9.5 0.002 0.002 14.653 14.748 multiply_cannon_loop 2286 14.5 0.343 0.348 12.679 13.574 multiply_cannon_multrec 9144 15.5 3.487 4.948 8.864 9.044 ot_mini 108 10.5 0.001 0.001 8.783 8.895 init_scf_loop 11 6.9 0.000 0.000 7.842 7.844 rebuild_ks_matrix 119 8.3 0.000 0.000 7.290 7.430 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.290 7.429 prepare_preconditioner 11 7.9 0.000 0.000 6.881 6.894 make_preconditioner 11 8.9 0.000 0.000 6.881 6.894 qs_ot_get_derivative 108 11.5 0.001 0.001 6.760 6.856 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.435 6.772 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.587 6.713 dbcsr_mm_accdrv_process 12550 15.8 4.317 6.066 5.255 6.569 cp_fm_upper_to_full 72 14.2 3.230 4.621 3.230 4.621 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.216 4.236 calculate_rho_elec 119 8.7 0.118 0.121 4.215 4.235 init_scf_run 11 5.9 0.000 0.001 4.067 4.067 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.066 4.067 sum_up_and_integrate 119 10.3 0.065 0.068 3.978 3.985 integrate_v_rspace 119 11.3 0.004 0.004 3.912 3.920 mp_waitall_1 94719 16.7 2.323 3.316 2.323 3.316 qs_ot_get_p 119 10.4 0.001 0.001 3.154 3.289 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.458 2.900 pw_transfer 1439 11.6 0.068 0.069 2.814 2.817 dbcsr_complete_redistribute 329 12.2 0.291 0.292 1.971 2.786 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.715 2.719 calculate_first_density_matrix 1 7.0 0.000 0.000 2.619 2.625 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.206 2.489 apply_single 119 13.6 0.000 0.000 2.206 2.489 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.664 2.465 mp_alltoall_i22 627 13.8 1.535 2.425 1.535 2.425 make_m2s 4572 13.5 0.038 0.038 2.196 2.379 fft3d_ps 1201 14.6 0.599 0.608 2.337 2.342 calculate_dm_sparse 119 9.5 0.000 0.000 2.288 2.306 fft_wrap_pw1pw2_140 487 13.2 0.095 0.098 2.292 2.299 make_images 4572 14.5 0.353 0.382 2.074 2.258 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.441 2.236 density_rs2pw 119 9.7 0.004 0.004 2.205 2.227 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.337 2.207 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.191 2.192 ot_diis_step 108 11.5 0.014 0.014 1.999 2.000 grid_integrate_task_list 119 12.3 1.980 1.997 1.980 1.997 qs_ot_p2m_diag 50 11.0 0.043 0.043 1.920 1.921 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.820 1.908 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.771 1.773 mp_sum_l 7207 12.9 1.007 1.726 1.007 1.726 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.645 1.695 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.649 1.649 rs_pw_transfer 974 11.9 0.009 0.009 1.439 1.463 grid_collocate_task_list 119 9.7 1.425 1.461 1.425 1.461 cp_fm_cholesky_invert 11 10.9 1.444 1.448 1.444 1.448 potential_pw2rs 119 12.3 0.014 0.015 1.437 1.440 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.369 1.379 wfi_extrapolate 11 7.9 0.001 0.001 1.378 1.378 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.359 1.359 cp_fm_diag_elpa_base 50 14.0 1.212 1.265 1.357 1.357 hybrid_alltoall_any 4725 16.4 0.088 0.150 1.078 1.328 make_images_data 4572 15.5 0.043 0.046 1.025 1.242 jit_kernel_multiply 6 15.4 0.912 1.143 0.912 1.143 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.122 1.143 qs_env_update_s_mstruct 11 6.9 0.007 0.008 1.105 1.123 mp_alltoall_d11v 2130 13.8 1.065 1.091 1.065 1.091 multiply_cannon_sync_h2d 9144 15.5 1.040 1.042 1.040 1.042 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.989 1.027 qs_create_task_list 11 7.9 0.000 0.000 0.937 0.950 generate_qs_task_list 11 8.9 0.372 0.391 0.936 0.949 acc_transpose_blocks 9144 15.5 0.038 0.039 0.943 0.946 yz_to_x 606 15.1 0.458 0.469 0.931 0.940 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.915 0.928 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.811 0.917 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.869000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=702.727273, yerr=9.789520 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.620160E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.031 78.767 78.769 qs_mol_dyn_low 1 2.0 0.003 0.003 78.502 78.519 qs_forces 11 3.9 0.003 0.003 78.408 78.409 qs_energies 11 4.9 0.001 0.001 75.551 75.564 scf_env_do_scf 11 5.9 0.000 0.001 66.739 66.742 scf_env_do_scf_inner_loop 99 6.5 0.002 0.009 61.216 61.217 dbcsr_multiply_generic 2055 12.4 0.104 0.107 48.078 48.315 qs_scf_new_mos 99 7.5 0.000 0.001 43.796 43.894 qs_scf_loop_do_ot 99 8.5 0.001 0.001 43.796 43.893 multiply_cannon 2055 13.4 0.179 0.184 41.148 42.059 ot_scf_mini 99 9.5 0.002 0.002 41.585 41.683 multiply_cannon_loop 2055 14.4 1.482 1.516 40.217 41.109 velocity_verlet 10 3.0 0.001 0.002 40.482 40.482 ot_mini 99 10.5 0.001 0.001 24.168 24.272 multiply_cannon_multrec 49320 15.4 12.825 13.392 17.607 18.323 qs_ot_get_derivative 99 11.5 0.001 0.001 17.516 17.622 rebuild_ks_matrix 110 8.3 0.000 0.000 14.700 14.845 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.699 14.845 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.897 13.026 multiply_cannon_sync_h2d 49320 15.4 10.747 11.430 10.747 11.430 mp_waitall_1 220248 16.4 9.105 9.977 9.105 9.977 qs_ot_get_p 110 10.4 0.001 0.001 9.333 9.439 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.216 7.768 apply_single 110 13.6 0.000 0.000 7.215 7.768 sum_up_and_integrate 110 10.3 0.036 0.043 7.169 7.184 integrate_v_rspace 110 11.3 0.003 0.004 7.133 7.157 multiply_cannon_metrocomm3 49320 15.4 0.081 0.084 5.470 6.914 init_scf_run 11 5.9 0.000 0.001 6.740 6.740 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.739 6.740 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.135 6.680 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.585 6.662 calculate_rho_elec 110 8.6 0.021 0.026 6.585 6.661 ot_diis_step 99 11.5 0.006 0.006 6.557 6.557 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.414 6.427 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.664 5.664 init_scf_loop 11 6.9 0.000 0.000 5.494 5.494 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.097 5.144 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.094 5.122 cp_fm_diag_elpa_base 48 14.0 5.081 5.108 5.092 5.120 dbcsr_mm_accdrv_process 87628 16.1 1.791 1.861 4.656 4.915 rs_pw_transfer 902 11.9 0.012 0.013 3.738 4.323 density_rs2pw 110 9.6 0.004 0.005 3.474 4.075 wfi_extrapolate 11 7.9 0.001 0.001 4.029 4.029 make_m2s 4110 13.4 0.060 0.066 3.790 3.899 make_images 4110 14.4 0.176 0.189 3.695 3.808 calculate_dm_sparse 110 9.5 0.001 0.001 3.648 3.727 mp_sum_l 6514 12.8 2.683 3.495 2.683 3.495 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.480 3.484 grid_integrate_task_list 110 12.3 3.254 3.433 3.254 3.433 prepare_preconditioner 11 7.9 0.000 0.000 3.318 3.347 make_preconditioner 11 8.9 0.000 0.000 3.318 3.347 pw_transfer 1331 11.6 0.054 0.067 3.268 3.339 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.180 3.252 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.165 3.207 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.104 3.157 multiply_cannon_metrocomm1 49320 15.4 0.062 0.065 1.797 2.915 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.805 2.846 fft_wrap_pw1pw2_140 451 13.1 0.171 0.189 2.707 2.780 fft3d_ps 1111 14.6 0.775 0.878 2.707 2.766 potential_pw2rs 110 12.3 0.006 0.007 2.686 2.712 jit_kernel_multiply 13 15.9 2.598 2.651 2.598 2.651 calculate_first_density_matrix 1 7.0 0.000 0.000 2.614 2.625 mp_waitany 14300 13.8 1.823 2.486 1.823 2.486 grid_collocate_task_list 110 9.6 2.082 2.320 2.082 2.320 mp_alltoall_d11v 2046 13.8 1.976 2.317 1.976 2.317 acc_transpose_blocks 49320 15.4 0.199 0.206 1.999 2.074 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.943 1.957 make_images_data 4110 15.4 0.041 0.044 1.730 1.846 cp_fm_cholesky_invert 11 10.9 1.786 1.790 1.786 1.790 hybrid_alltoall_any 4261 16.3 0.082 0.480 1.518 1.775 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.705 1.729 mp_sum_d 3889 11.9 1.169 1.691 1.169 1.691 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=78.769000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.454545, yerr=2.606413 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.652544E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 1532910. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.058 69.607 69.622 qs_mol_dyn_low 1 2.0 0.003 0.003 69.322 69.335 qs_forces 11 3.9 0.003 0.003 69.085 69.086 qs_energies 11 4.9 0.001 0.001 65.726 65.731 scf_env_do_scf 11 5.9 0.000 0.001 57.113 57.117 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 49.541 49.542 dbcsr_multiply_generic 2055 12.4 0.114 0.118 37.825 38.066 velocity_verlet 10 3.0 0.009 0.017 36.417 36.421 qs_scf_new_mos 99 7.5 0.001 0.001 33.047 33.214 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.047 33.213 multiply_cannon 2055 13.4 0.219 0.243 31.207 32.405 ot_scf_mini 99 9.5 0.003 0.003 31.397 31.550 multiply_cannon_loop 2055 14.4 0.919 0.943 29.934 31.239 ot_mini 99 10.5 0.001 0.001 18.295 18.457 multiply_cannon_multrec 24660 15.4 7.666 9.542 14.020 15.911 rebuild_ks_matrix 110 8.3 0.000 0.000 13.903 14.091 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.902 14.091 qs_ot_get_derivative 99 11.5 0.001 0.001 12.451 12.607 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.241 12.399 mp_waitall_1 176588 16.5 7.637 10.540 7.637 10.540 multiply_cannon_sync_h2d 24660 15.4 7.056 8.323 7.056 8.323 multiply_cannon_metrocomm3 24660 15.4 0.067 0.069 5.184 7.790 init_scf_loop 11 6.9 0.000 0.000 7.537 7.537 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.587 7.317 apply_single 110 13.6 0.000 0.001 6.587 7.317 sum_up_and_integrate 110 10.3 0.052 0.059 6.678 6.687 qs_ot_get_p 110 10.4 0.001 0.001 6.482 6.673 integrate_v_rspace 110 11.3 0.003 0.003 6.625 6.637 dbcsr_mm_accdrv_process 52282 16.1 4.809 5.627 6.192 6.490 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.248 6.259 calculate_rho_elec 110 8.6 0.040 0.048 6.247 6.258 init_scf_run 11 5.9 0.000 0.004 6.257 6.258 scf_env_initial_rho_setup 11 6.9 0.002 0.004 6.257 6.257 ot_diis_step 99 11.5 0.010 0.010 5.795 5.795 prepare_preconditioner 11 7.9 0.000 0.000 5.499 5.521 make_preconditioner 11 8.9 0.000 0.000 5.499 5.521 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.703 5.476 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.058 5.206 make_m2s 4110 13.4 0.057 0.059 4.165 4.633 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.613 4.633 make_images 4110 14.4 0.398 0.442 4.058 4.521 cp_dbcsr_syevd 48 12.0 0.003 0.004 4.183 4.183 pw_transfer 1331 11.6 0.066 0.073 3.775 3.927 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.668 3.823 density_rs2pw 110 9.6 0.004 0.004 3.349 3.792 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.610 3.622 cp_fm_diag_elpa_base 48 14.0 3.562 3.582 3.606 3.617 wfi_extrapolate 11 7.9 0.001 0.001 3.540 3.540 rs_pw_transfer 902 11.9 0.012 0.013 2.969 3.438 grid_integrate_task_list 110 12.3 3.129 3.331 3.129 3.331 fft_wrap_pw1pw2_140 451 13.1 0.203 0.220 3.132 3.288 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.264 3.267 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.140 3.238 fft3d_ps 1111 14.6 1.101 1.319 3.018 3.162 calculate_dm_sparse 110 9.5 0.001 0.001 3.096 3.127 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.923 2.979 make_images_data 4110 15.4 0.046 0.049 2.361 2.830 hybrid_alltoall_any 4261 16.3 0.102 0.444 2.088 2.755 mp_sum_l 6514 12.8 1.839 2.661 1.839 2.661 calculate_first_density_matrix 1 7.0 0.000 0.000 2.628 2.631 cp_fm_cholesky_invert 11 10.9 2.540 2.547 2.540 2.547 grid_collocate_task_list 110 9.6 2.052 2.486 2.052 2.486 jit_kernel_multiply 12 16.3 1.033 2.479 1.033 2.479 potential_pw2rs 110 12.3 0.008 0.009 2.461 2.478 mp_alltoall_d11v 2046 13.8 1.822 2.230 1.822 2.230 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.938 1.958 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.854 1.855 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.826 1.852 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.679 1.691 multiply_cannon_metrocomm4 22605 15.4 0.076 0.082 0.788 1.669 mp_allgather_i34 2055 14.4 0.606 1.669 0.606 1.669 mp_waitany 10164 13.8 1.215 1.665 1.215 1.665 acc_transpose_blocks 24660 15.4 0.110 0.113 1.556 1.594 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.481 mp_irecv_dv 57340 16.2 0.663 1.462 0.663 1.462 dbcsr_complete_redistribute 325 12.2 0.238 0.305 1.152 1.421 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.216 0.950 1.419 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.622000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.000000, yerr=7.286351 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 662.630400E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.120 61.626 61.627 qs_mol_dyn_low 1 2.0 0.003 0.003 61.065 61.073 qs_forces 11 3.9 0.019 0.095 60.941 60.943 qs_energies 11 4.9 0.007 0.036 57.630 57.634 scf_env_do_scf 11 5.9 0.001 0.002 48.978 48.981 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 40.222 40.222 velocity_verlet 10 3.0 0.033 0.052 32.528 32.531 dbcsr_multiply_generic 2055 12.4 0.119 0.134 28.528 28.823 qs_scf_new_mos 99 7.5 0.001 0.001 25.003 25.115 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.002 25.114 ot_scf_mini 99 9.5 0.002 0.003 23.797 23.911 multiply_cannon 2055 13.4 0.211 0.224 22.318 23.583 multiply_cannon_loop 2055 14.4 0.613 0.626 21.162 22.130 ot_mini 99 10.5 0.001 0.001 13.494 13.608 rebuild_ks_matrix 110 8.3 0.000 0.000 12.646 12.805 qs_ks_build_kohn_sham_matrix 110 9.3 0.021 0.069 12.646 12.805 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.165 11.308 multiply_cannon_multrec 16440 15.4 3.852 4.694 9.806 10.619 mp_waitall_1 139946 16.5 6.992 9.716 6.992 9.716 qs_ot_get_derivative 99 11.5 0.001 0.001 9.066 9.177 init_scf_loop 11 6.9 0.005 0.037 8.722 8.725 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.412 7.131 prepare_preconditioner 11 7.9 0.000 0.001 6.763 6.790 make_preconditioner 11 8.9 0.012 0.094 6.763 6.790 sum_up_and_integrate 110 10.3 0.066 0.083 6.696 6.710 integrate_v_rspace 110 11.3 0.003 0.005 6.630 6.651 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.101 6.473 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.180 6.191 calculate_rho_elec 110 8.6 0.059 0.059 6.179 6.190 init_scf_run 11 5.9 0.000 0.001 6.078 6.078 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.077 6.078 dbcsr_mm_accdrv_process 34862 16.1 4.648 5.493 5.808 6.024 qs_ot_get_p 110 10.4 0.001 0.001 5.530 5.680 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.960 5.395 apply_single 110 13.6 0.000 0.000 4.960 5.394 density_rs2pw 110 9.6 0.006 0.020 3.273 4.492 make_m2s 4110 13.4 0.050 0.053 4.085 4.444 ot_diis_step 99 11.5 0.010 0.011 4.399 4.399 make_images 4110 14.4 0.391 0.511 3.971 4.330 multiply_cannon_sync_h2d 16440 15.4 3.713 4.234 3.713 4.234 rs_pw_transfer 902 11.9 0.011 0.014 2.792 3.987 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.912 3.916 pw_transfer 1331 11.6 0.065 0.074 3.882 3.897 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.174 3.854 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.775 3.793 cp_dbcsr_syevd 48 12.0 0.003 0.004 3.561 3.561 grid_integrate_task_list 110 12.3 3.164 3.406 3.164 3.406 fft_wrap_pw1pw2_140 451 13.1 0.214 0.218 3.265 3.287 fft3d_ps 1111 14.6 1.091 1.103 3.072 3.091 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.025 3.027 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.015 3.026 cp_fm_diag_elpa_base 48 14.0 2.947 2.977 3.013 3.024 wfi_extrapolate 11 7.9 0.001 0.001 2.964 2.964 calculate_first_density_matrix 1 7.0 0.005 0.021 2.904 2.906 make_images_data 4110 15.4 0.043 0.048 2.344 2.825 hybrid_alltoall_any 4261 16.3 0.106 0.376 2.100 2.799 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.605 2.678 cp_fm_cholesky_invert 11 10.9 2.601 2.607 2.601 2.607 calculate_dm_sparse 110 9.5 0.001 0.001 2.574 2.602 mp_waitany 17072 13.8 1.263 2.530 1.263 2.530 grid_collocate_task_list 110 9.6 2.080 2.484 2.080 2.484 multiply_cannon_metrocomm4 14385 15.4 0.046 0.049 0.901 2.420 potential_pw2rs 110 12.3 0.010 0.010 2.389 2.405 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.300 2.358 mp_irecv_dv 48980 15.7 0.830 2.296 0.830 2.296 mp_alltoall_d11v 2046 13.8 1.789 2.295 1.789 2.295 mp_sum_l 6514 12.8 1.536 2.153 1.536 2.153 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.190 0.951 2.141 jit_kernel_multiply 10 16.2 0.772 2.115 0.772 2.115 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.028 2.030 dbcsr_complete_redistribute 325 12.2 0.395 0.436 1.492 1.940 cp_fm_upper_to_full 70 14.2 1.379 1.741 1.379 1.741 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.682 1.697 cp_fm_cholesky_decompose 22 10.9 1.582 1.609 1.582 1.609 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.549 1.562 mp_allgather_i34 2055 14.4 0.482 1.500 0.482 1.500 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.358 1.491 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.042 1.485 rs_gather_matrices 110 12.3 0.235 0.266 0.997 1.434 mp_alltoall_z22v 1111 16.6 1.203 1.261 1.203 1.261 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.232 1.244 acc_transpose_blocks 16440 15.4 0.072 0.075 1.224 1.241 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.627000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=626.545455, yerr=9.218200 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 732.221440E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.027 66.184 66.185 qs_mol_dyn_low 1 2.0 0.003 0.003 65.751 65.956 qs_forces 11 3.9 0.003 0.003 65.665 65.666 qs_energies 11 4.9 0.001 0.001 62.225 62.229 scf_env_do_scf 11 5.9 0.000 0.001 53.974 53.976 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.274 42.274 velocity_verlet 10 3.0 0.006 0.009 37.246 37.248 dbcsr_multiply_generic 2055 12.4 0.113 0.118 29.547 29.760 qs_scf_new_mos 99 7.5 0.001 0.001 26.818 26.951 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.818 26.950 ot_scf_mini 99 9.5 0.003 0.003 25.194 25.322 multiply_cannon 2055 13.4 0.241 0.269 22.532 23.851 multiply_cannon_loop 2055 14.4 0.880 0.901 21.153 21.686 ot_mini 99 10.5 0.001 0.001 14.196 14.324 multiply_cannon_multrec 24660 15.4 4.257 6.752 12.786 13.933 rebuild_ks_matrix 110 8.3 0.000 0.000 12.445 12.560 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.445 12.560 init_scf_loop 11 6.9 0.000 0.000 11.656 11.656 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.998 11.099 qs_ot_get_derivative 99 11.5 0.001 0.001 10.036 10.162 prepare_preconditioner 11 7.9 0.000 0.000 9.896 9.914 make_preconditioner 11 8.9 0.000 0.000 9.896 9.914 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.108 9.582 dbcsr_mm_accdrv_process 52304 16.0 6.836 8.696 8.382 9.295 sum_up_and_integrate 110 10.3 0.068 0.071 6.685 6.700 integrate_v_rspace 110 11.3 0.003 0.003 6.617 6.631 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.296 6.309 calculate_rho_elec 110 8.6 0.077 0.081 6.295 6.308 mp_waitall_1 121746 16.5 4.367 6.222 4.367 6.222 qs_ot_get_p 110 10.4 0.001 0.001 6.011 6.183 make_m2s 4110 13.4 0.060 0.061 5.445 5.743 make_images 4110 14.4 0.574 0.695 5.303 5.596 init_scf_run 11 5.9 0.000 0.001 5.512 5.512 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.512 5.512 cp_fm_upper_to_full 70 14.2 3.348 4.866 3.348 4.866 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.195 4.210 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.030 4.134 apply_single 110 13.6 0.000 0.000 4.029 4.134 ot_diis_step 99 11.5 0.011 0.011 4.125 4.125 pw_transfer 1331 11.6 0.065 0.073 4.013 4.042 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.908 3.940 dbcsr_complete_redistribute 325 12.2 0.419 0.463 2.684 3.823 cp_dbcsr_syevd 48 12.0 0.003 0.004 3.714 3.715 density_rs2pw 110 9.6 0.004 0.005 3.200 3.712 grid_integrate_task_list 110 12.3 3.262 3.471 3.262 3.471 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.407 3.464 fft_wrap_pw1pw2_140 451 13.1 0.203 0.211 3.348 3.383 multiply_cannon_sync_h2d 24660 15.4 3.192 3.346 3.192 3.346 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.462 3.302 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.145 3.269 fft3d_ps 1111 14.6 1.095 1.129 3.198 3.220 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.138 3.149 cp_fm_diag_elpa_base 48 14.0 2.982 3.040 3.135 3.147 make_images_data 4110 15.4 0.046 0.050 2.766 3.080 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.003 3.069 hybrid_alltoall_any 4261 16.3 0.120 0.458 2.318 3.045 wfi_extrapolate 11 7.9 0.001 0.001 3.002 3.002 rs_pw_transfer 902 11.9 0.010 0.011 2.478 2.994 calculate_dm_sparse 110 9.5 0.001 0.001 2.925 2.953 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.780 2.888 mp_alltoall_i22 605 13.7 1.657 2.819 1.657 2.819 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.809 2.811 cp_fm_cholesky_invert 11 10.9 2.724 2.733 2.724 2.733 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.443 2.489 grid_collocate_task_list 110 9.6 2.183 2.476 2.183 2.476 calculate_first_density_matrix 1 7.0 0.000 0.000 2.415 2.420 potential_pw2rs 110 12.3 0.012 0.013 2.308 2.320 jit_kernel_multiply 12 15.9 1.217 2.318 1.217 2.318 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.250 2.250 mp_alltoall_d11v 2046 13.8 1.808 2.127 1.808 2.127 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.686 1.720 cp_fm_cholesky_decompose 22 10.9 1.645 1.710 1.645 1.710 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.694 1.704 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.600 1.703 acc_transpose_blocks 24660 15.4 0.107 0.109 1.538 1.583 mp_allgather_i34 2055 14.4 0.484 1.583 0.484 1.583 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.559 multiply_cannon_metrocomm4 20550 15.4 0.062 0.065 0.839 1.555 mp_waitany 13376 13.8 1.046 1.535 1.046 1.535 mp_irecv_dv 62702 16.1 0.737 1.467 0.737 1.467 mp_sum_l 6514 12.8 0.883 1.450 0.883 1.450 mp_alltoall_z22v 1111 16.6 1.243 1.353 1.243 1.353 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.185000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.181818, yerr=8.515421 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 838.737920E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.057 56.113 56.127 qs_mol_dyn_low 1 2.0 0.003 0.003 55.838 55.844 qs_forces 11 3.9 0.003 0.003 55.733 55.733 qs_energies 11 4.9 0.001 0.001 51.998 52.002 scf_env_do_scf 11 5.9 0.000 0.001 43.423 43.424 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.596 35.597 velocity_verlet 10 3.0 0.020 0.021 31.476 31.480 dbcsr_multiply_generic 2055 12.4 0.115 0.119 22.992 23.130 qs_scf_new_mos 99 7.5 0.001 0.001 20.307 20.364 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.306 20.363 ot_scf_mini 99 9.5 0.002 0.002 19.071 19.116 multiply_cannon 2055 13.4 0.244 0.259 17.614 18.578 multiply_cannon_loop 2055 14.4 0.318 0.332 16.301 16.474 rebuild_ks_matrix 110 8.3 0.000 0.000 12.090 12.130 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.089 12.130 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.735 10.771 ot_mini 99 10.5 0.001 0.001 10.345 10.385 multiply_cannon_multrec 8220 15.4 3.239 4.484 7.623 8.695 mp_waitall_1 103326 16.6 6.120 7.851 6.120 7.851 init_scf_loop 11 6.9 0.000 0.000 7.780 7.781 sum_up_and_integrate 110 10.3 0.079 0.081 6.611 6.623 qs_ot_get_derivative 99 11.5 0.001 0.001 6.522 6.565 integrate_v_rspace 110 11.3 0.003 0.003 6.532 6.542 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.397 6.412 calculate_rho_elec 110 8.6 0.116 0.116 6.396 6.412 prepare_preconditioner 11 7.9 0.000 0.000 6.098 6.106 make_preconditioner 11 8.9 0.000 0.000 6.098 6.106 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.674 5.744 init_scf_run 11 5.9 0.001 0.005 5.431 5.431 scf_env_initial_rho_setup 11 6.9 0.008 0.010 5.430 5.431 dbcsr_mm_accdrv_process 17442 15.9 2.828 3.832 4.253 5.217 qs_ot_get_p 110 10.4 0.001 0.001 4.795 4.843 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.157 4.521 make_m2s 4110 13.4 0.039 0.040 4.130 4.371 make_images 4110 14.4 0.635 0.693 4.001 4.241 pw_transfer 1331 11.6 0.066 0.071 4.163 4.174 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.056 4.070 ot_diis_step 99 11.5 0.012 0.012 3.803 3.803 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.716 3.777 apply_single 110 13.6 0.000 0.000 3.716 3.776 fft_wrap_pw1pw2_140 451 13.1 0.215 0.219 3.512 3.537 grid_integrate_task_list 110 12.3 3.353 3.524 3.353 3.524 density_rs2pw 110 9.6 0.004 0.004 3.145 3.521 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.451 3.454 fft3d_ps 1111 14.6 1.149 1.181 3.299 3.309 cp_dbcsr_syevd 48 12.0 0.004 0.005 3.152 3.152 multiply_cannon_sync_h2d 8220 15.4 2.916 2.991 2.916 2.991 cp_fm_cholesky_invert 11 10.9 2.968 2.973 2.968 2.973 wfi_extrapolate 11 7.9 0.001 0.001 2.760 2.761 make_images_data 4110 15.4 0.038 0.043 2.350 2.739 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.726 2.728 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.696 2.697 hybrid_alltoall_any 4261 16.3 0.200 0.863 2.287 2.650 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.627 2.635 cp_fm_diag_elpa_base 48 14.0 2.571 2.592 2.625 2.633 rs_pw_transfer 902 11.9 0.010 0.010 2.208 2.604 calculate_dm_sparse 110 9.5 0.001 0.001 2.543 2.585 calculate_first_density_matrix 1 7.0 0.000 0.000 2.566 2.570 grid_collocate_task_list 110 9.6 2.277 2.537 2.277 2.537 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.359 2.376 potential_pw2rs 110 12.3 0.015 0.016 2.155 2.160 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.777 2.003 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.869 1.896 mp_alltoall_d11v 2046 13.8 1.635 1.883 1.635 1.883 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.751 1.774 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.690 1.695 cp_fm_cholesky_decompose 22 10.9 1.672 1.688 1.672 1.688 qs_env_update_s_mstruct 11 6.9 0.002 0.009 1.525 1.653 dbcsr_complete_redistribute 325 12.2 0.567 0.584 1.478 1.583 mp_allgather_i34 2055 14.4 0.502 1.573 0.502 1.573 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.510 1.521 mp_waitany 9240 13.8 1.068 1.501 1.068 1.501 jit_kernel_multiply 8 15.8 1.119 1.415 1.119 1.415 qs_create_task_list 11 7.9 0.001 0.001 1.232 1.335 generate_qs_task_list 11 8.9 0.387 0.454 1.231 1.335 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.473 1.322 mp_irecv_dv 24056 15.7 0.450 1.280 0.450 1.280 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.165 0.788 1.196 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.159 1.193 rs_gather_matrices 110 12.3 0.327 0.373 0.935 1.177 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.127000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=784.272727, yerr=14.579506 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 1.355637E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.037 88.436 88.438 qs_mol_dyn_low 1 2.0 0.003 0.003 88.096 88.131 qs_forces 11 3.9 0.003 0.004 88.010 88.011 qs_energies 11 4.9 0.001 0.001 83.791 83.793 scf_env_do_scf 11 5.9 0.001 0.001 73.803 73.804 velocity_verlet 10 3.0 0.002 0.002 56.655 56.663 scf_env_do_scf_inner_loop 99 6.5 0.005 0.019 44.797 44.798 init_scf_loop 11 6.9 0.000 0.000 28.932 28.934 dbcsr_multiply_generic 2055 12.4 0.121 0.138 28.658 28.784 prepare_preconditioner 11 7.9 0.000 0.000 26.731 26.745 make_preconditioner 11 8.9 0.000 0.000 26.731 26.745 qs_scf_new_mos 99 7.5 0.001 0.001 26.272 26.366 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.272 26.365 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.810 26.201 ot_scf_mini 99 9.5 0.002 0.002 24.535 24.605 multiply_cannon 2055 13.4 0.343 0.356 21.603 22.339 multiply_cannon_loop 2055 14.4 0.339 0.341 19.800 20.121 cp_fm_upper_to_full 70 14.2 12.923 18.560 12.923 18.560 rebuild_ks_matrix 110 8.3 0.001 0.001 14.424 14.510 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.424 14.509 ot_mini 99 10.5 0.001 0.001 13.812 13.881 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.069 13.147 dbcsr_complete_redistribute 325 12.2 1.022 1.034 7.502 10.800 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.468 9.762 multiply_cannon_multrec 8220 15.4 4.444 4.692 9.603 9.685 qs_ot_get_derivative 99 11.5 0.001 0.001 9.171 9.240 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.905 9.177 mp_alltoall_i22 605 13.7 5.540 8.809 5.540 8.809 mp_waitall_1 84994 16.7 7.562 8.561 7.562 8.561 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.802 7.835 calculate_rho_elec 110 8.6 0.227 0.227 7.802 7.834 sum_up_and_integrate 110 10.3 0.150 0.151 7.435 7.452 integrate_v_rspace 110 11.3 0.004 0.004 7.285 7.302 make_m2s 4110 13.4 0.043 0.044 5.202 5.739 init_scf_run 11 5.9 0.000 0.001 5.709 5.709 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.708 5.709 qs_ot_get_p 110 10.4 0.001 0.001 5.591 5.674 make_images 4110 14.4 0.878 0.925 5.015 5.550 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.783 5.399 apply_single 110 13.6 0.000 0.000 4.783 5.399 pw_transfer 1331 11.6 0.074 0.075 5.345 5.355 cp_fm_cholesky_invert 11 10.9 5.316 5.321 5.316 5.321 dbcsr_mm_accdrv_process 11614 15.7 3.254 3.839 5.017 5.286 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.229 5.240 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.829 5.132 ot_diis_step 99 11.5 0.015 0.016 4.622 4.622 fft_wrap_pw1pw2_140 451 13.1 0.222 0.223 4.552 4.565 fft3d_ps 1111 14.6 1.298 1.304 4.421 4.430 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.005 4.011 multiply_cannon_sync_h2d 8220 15.4 3.952 3.961 3.952 3.961 density_rs2pw 110 9.6 0.004 0.004 3.835 3.871 grid_integrate_task_list 110 12.3 3.673 3.742 3.673 3.742 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.686 3.687 hybrid_alltoall_any 4261 16.3 0.258 0.552 2.865 3.603 cp_dbcsr_syevd 48 12.0 0.004 0.004 3.565 3.565 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.978 3.508 make_images_data 4110 15.4 0.041 0.044 2.842 3.466 wfi_extrapolate 11 7.9 0.001 0.001 3.329 3.330 calculate_dm_sparse 110 9.5 0.001 0.001 3.099 3.115 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.974 2.974 cp_fm_diag_elpa_base 48 14.0 2.435 2.631 2.972 2.972 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.875 2.881 grid_collocate_task_list 110 9.6 2.637 2.663 2.637 2.663 potential_pw2rs 110 12.3 0.021 0.022 2.544 2.552 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.370 2.397 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.342 2.381 rs_pw_transfer 902 11.9 0.011 0.011 2.289 2.318 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.208 2.273 calculate_first_density_matrix 1 7.0 0.000 0.000 2.256 2.258 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.089 2.174 cp_fm_cholesky_decompose 22 10.9 2.029 2.045 2.029 2.045 mp_alltoall_d11v 2046 13.8 1.947 2.029 1.947 2.029 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.960 1.969 qs_create_task_list 11 7.9 0.001 0.001 1.897 1.945 generate_qs_task_list 11 8.9 0.738 0.791 1.896 1.944 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.795 1.826 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.438000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1208.818182, yerr=67.876650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 634.073088E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57767. MP_Allreduce 11004 802. MP_Sync 87 MP_Alltoall 2226 2530512. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.057 202.920 202.934 qs_mol_dyn_low 1 2.0 0.004 0.007 202.378 202.408 qs_forces 11 3.9 0.005 0.005 202.138 202.139 qs_energies 11 4.9 0.001 0.002 196.440 196.453 scf_env_do_scf 11 5.9 0.001 0.001 179.568 179.572 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 158.933 158.935 velocity_verlet 10 3.0 0.003 0.006 122.517 122.520 dbcsr_multiply_generic 2507 12.6 0.176 0.180 120.238 120.759 qs_scf_new_mos 117 7.6 0.001 0.001 118.419 118.689 qs_scf_loop_do_ot 117 8.6 0.001 0.001 118.418 118.688 ot_scf_mini 117 9.6 0.003 0.003 111.919 112.184 multiply_cannon 2507 13.6 0.241 0.249 99.965 101.544 multiply_cannon_loop 2507 14.6 1.967 2.020 97.818 99.236 ot_mini 117 10.6 0.001 0.001 62.109 62.380 multiply_cannon_multrec 60168 15.6 34.312 35.647 42.220 43.764 qs_ot_get_derivative 117 11.6 0.001 0.001 37.191 37.463 rebuild_ks_matrix 128 8.3 0.001 0.001 34.061 34.288 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 34.061 34.287 multiply_cannon_sync_h2d 60168 15.6 28.983 31.034 28.983 31.034 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.613 30.812 qs_ot_get_p 128 10.4 0.001 0.001 28.223 28.530 mp_waitall_1 267128 16.5 25.581 28.455 25.581 28.455 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.568 25.080 apply_single 128 13.6 0.001 0.001 24.567 25.079 ot_diis_step 117 11.6 0.008 0.008 24.731 24.732 qs_ot_p2m_diag 83 11.4 0.079 0.091 21.865 21.941 init_scf_loop 11 6.9 0.000 0.000 20.559 20.561 cp_dbcsr_syevd 83 12.4 0.005 0.006 19.810 19.811 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.796 16.837 cp_fm_diag_elpa_base 83 14.4 16.725 16.768 16.792 16.834 multiply_cannon_metrocomm3 60168 15.6 0.118 0.123 14.119 16.525 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 16.250 16.438 prepare_preconditioner 11 7.9 0.000 0.000 15.939 15.975 make_preconditioner 11 8.9 0.000 0.000 15.939 15.975 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.176 15.333 sum_up_and_integrate 128 10.3 0.089 0.108 14.429 14.448 integrate_v_rspace 128 11.3 0.004 0.005 14.339 14.361 make_m2s 5014 13.6 0.104 0.111 13.768 14.110 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.974 14.052 calculate_rho_elec 128 8.7 0.046 0.065 13.973 14.052 make_images 5014 14.6 0.398 0.415 13.587 13.942 init_scf_run 11 5.9 0.000 0.001 12.526 12.527 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.526 12.526 density_rs2pw 128 9.7 0.006 0.007 7.363 10.521 rs_pw_transfer 1046 11.9 0.017 0.019 5.968 9.162 wfi_extrapolate 11 7.9 0.001 0.001 9.151 9.151 cp_fm_cholesky_invert 11 10.9 9.132 9.140 9.132 9.140 calculate_dm_sparse 128 9.5 0.001 0.001 8.387 8.486 pw_transfer 1547 11.6 0.076 0.095 8.130 8.383 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.925 8.183 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.813 7.981 dbcsr_mm_accdrv_process 124484 16.2 2.775 2.925 7.422 7.873 make_images_data 5014 15.6 0.065 0.070 6.739 7.669 grid_integrate_task_list 128 12.3 7.015 7.584 7.015 7.584 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.406 7.491 hybrid_alltoall_any 5200 16.5 0.293 2.259 5.927 7.294 fft_wrap_pw1pw2_140 523 13.2 0.444 0.515 6.882 7.181 fft3d_ps 1291 14.7 2.103 2.890 6.709 6.902 multiply_cannon_metrocomm1 60168 15.6 0.091 0.097 4.918 6.797 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.004 6.735 6.743 mp_sum_l 7870 13.0 5.242 6.337 5.242 6.337 mp_waitany 16020 13.9 2.749 5.961 2.749 5.961 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.878 5.947 grid_collocate_task_list 128 9.7 4.567 5.770 4.567 5.770 mp_alltoall_d11v 2415 14.1 4.194 5.421 4.194 5.421 rs_pw_transfer_RS2PW_140 139 11.5 0.279 0.292 2.166 5.385 potential_pw2rs 128 12.3 0.009 0.011 4.816 4.846 cp_fm_cholesky_decompose 22 10.9 4.619 4.634 4.619 4.634 mp_sum_d 4470 12.1 3.445 4.354 3.445 4.354 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.934000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.454545, yerr=8.105707 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 830.976000E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58363. MP_Allreduce 10978 967. MP_Sync 87 MP_Alltoall 1969 5618928. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.070 0.156 192.493 192.504 qs_mol_dyn_low 1 2.0 0.003 0.004 191.774 191.811 qs_forces 11 3.9 0.005 0.005 191.651 191.652 qs_energies 11 4.9 0.002 0.007 184.826 184.839 scf_env_do_scf 11 5.9 0.001 0.002 168.006 168.016 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 135.142 135.144 velocity_verlet 10 3.0 0.001 0.002 120.448 120.450 dbcsr_multiply_generic 2507 12.6 0.187 0.197 97.673 98.849 qs_scf_new_mos 117 7.6 0.001 0.001 94.666 95.202 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.665 95.202 ot_scf_mini 117 9.6 0.004 0.005 89.883 90.498 multiply_cannon 2507 13.6 0.475 0.529 77.656 82.136 multiply_cannon_loop 2507 14.6 1.243 1.285 74.467 76.992 ot_mini 117 10.6 0.001 0.001 50.055 50.637 mp_waitall_1 214728 16.6 25.008 39.280 25.008 39.280 multiply_cannon_multrec 30084 15.6 21.823 26.364 31.636 36.530 rebuild_ks_matrix 128 8.3 0.001 0.001 33.538 34.083 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.537 34.082 init_scf_loop 11 6.9 0.001 0.005 32.774 32.775 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.186 30.702 multiply_cannon_metrocomm3 30084 15.6 0.091 0.096 16.215 29.030 qs_ot_get_derivative 117 11.6 0.001 0.002 27.997 28.604 prepare_preconditioner 11 7.9 0.000 0.000 28.341 28.412 make_preconditioner 11 8.9 0.000 0.002 28.341 28.412 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.984 27.533 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.230 23.457 apply_single 128 13.6 0.001 0.001 22.229 23.457 qs_ot_get_p 128 10.4 0.001 0.001 21.673 22.367 multiply_cannon_sync_h2d 30084 15.6 19.090 22.065 19.090 22.065 ot_diis_step 117 11.6 0.014 0.015 21.885 21.887 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.893 16.928 cp_fm_cholesky_invert 11 10.9 16.535 16.548 16.535 16.548 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.761 15.762 make_m2s 5014 13.6 0.089 0.095 14.230 15.701 make_images 5014 14.6 1.150 1.336 14.023 15.490 sum_up_and_integrate 128 10.3 0.117 0.134 14.911 14.943 integrate_v_rspace 128 11.3 0.004 0.004 14.793 14.829 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.280 14.320 calculate_rho_elec 128 8.7 0.088 0.106 14.280 14.319 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.591 12.624 cp_fm_diag_elpa_base 83 14.4 12.336 12.407 12.585 12.613 init_scf_run 11 5.9 0.000 0.002 11.825 11.827 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.825 11.826 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.873 11.349 multiply_cannon_metrocomm4 27577 15.6 0.100 0.117 3.798 10.793 make_images_data 5014 15.6 0.063 0.071 8.654 10.413 mp_irecv_dv 69486 16.3 3.601 10.404 3.601 10.404 hybrid_alltoall_any 5200 16.5 0.342 1.505 7.532 9.953 density_rs2pw 128 9.7 0.006 0.008 7.643 9.900 dbcsr_mm_accdrv_process 62242 16.2 4.495 5.365 9.273 9.894 pw_transfer 1547 11.6 0.087 0.110 9.146 9.239 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.920 9.005 wfi_extrapolate 11 7.9 0.001 0.001 8.415 8.415 rs_pw_transfer 1046 11.9 0.015 0.018 5.979 8.277 fft_wrap_pw1pw2_140 523 13.2 0.474 0.529 7.849 7.941 grid_integrate_task_list 128 12.3 7.170 7.595 7.170 7.595 fft3d_ps 1291 14.7 2.755 2.928 7.283 7.342 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.336 7.191 cp_fm_cholesky_decompose 22 10.9 6.825 6.886 6.825 6.886 calculate_dm_sparse 128 9.5 0.001 0.001 6.430 6.558 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.410 6.424 mp_sum_l 7870 13.0 4.053 6.067 4.053 6.067 grid_collocate_task_list 128 9.7 4.705 5.867 4.705 5.867 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 5.486 5.638 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.330 5.386 potential_pw2rs 128 12.3 0.014 0.016 5.172 5.195 mp_waitany 11748 13.9 2.645 4.987 2.645 4.987 mp_allgather_i34 2507 14.6 1.765 4.967 1.765 4.967 mp_alltoall_d11v 2415 14.1 4.222 4.904 4.222 4.904 rs_pw_transfer_RS2PW_140 139 11.5 0.354 0.405 2.240 4.527 dbcsr_complete_redistribute 395 12.7 0.782 0.904 3.224 4.071 mp_sum_d 4465 12.1 2.624 4.053 2.624 4.053 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.504000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.272727, yerr=1.600620 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 935.546880E+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 4002 58214. MP_Allreduce 11002 1006. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 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 0.027 0.069 176.794 176.805 qs_mol_dyn_low 1 2.0 0.005 0.023 176.258 176.270 qs_forces 11 3.9 0.005 0.010 175.924 175.928 qs_energies 11 4.9 0.001 0.002 169.243 169.255 scf_env_do_scf 11 5.9 0.001 0.001 153.562 153.563 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 118.661 118.662 velocity_verlet 10 3.0 0.001 0.002 113.432 113.440 dbcsr_multiply_generic 2507 12.6 0.179 0.184 81.593 82.702 qs_scf_new_mos 117 7.6 0.001 0.001 80.082 80.381 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.081 80.380 ot_scf_mini 117 9.6 0.003 0.004 75.963 76.297 multiply_cannon 2507 13.6 0.501 0.522 61.796 66.404 multiply_cannon_loop 2507 14.6 0.852 0.882 58.687 61.254 ot_mini 117 10.6 0.001 0.001 42.310 42.649 init_scf_loop 11 6.9 0.000 0.000 34.802 34.804 mp_waitall_1 170520 16.6 24.967 34.414 24.967 34.414 rebuild_ks_matrix 128 8.3 0.001 0.001 31.073 31.511 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 31.073 31.511 prepare_preconditioner 11 7.9 0.000 0.000 30.732 30.786 make_preconditioner 11 8.9 0.000 0.000 30.732 30.786 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.418 29.796 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.973 28.377 multiply_cannon_multrec 20056 15.6 13.520 16.224 22.304 25.031 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 15.072 24.461 qs_ot_get_derivative 117 11.6 0.002 0.002 22.711 23.060 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.745 20.787 apply_single 128 13.6 0.001 0.001 19.745 20.787 ot_diis_step 117 11.6 0.018 0.018 19.499 19.499 qs_ot_get_p 128 10.4 0.001 0.001 19.025 19.441 multiply_cannon_sync_h2d 20056 15.6 14.344 16.382 14.344 16.382 make_m2s 5014 13.6 0.081 0.087 14.838 15.889 make_images 5014 14.6 1.162 1.251 14.607 15.655 sum_up_and_integrate 128 10.3 0.135 0.145 14.778 14.801 qs_ot_p2m_diag 83 11.4 0.266 0.273 14.739 14.747 integrate_v_rspace 128 11.3 0.004 0.005 14.643 14.670 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.433 14.466 calculate_rho_elec 128 8.7 0.132 0.147 14.433 14.466 cp_fm_cholesky_invert 11 10.9 14.326 14.335 14.326 14.335 cp_dbcsr_syevd 83 12.4 0.006 0.006 13.746 13.747 make_images_data 5014 15.6 0.060 0.067 9.229 10.701 init_scf_run 11 5.9 0.000 0.001 10.663 10.663 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.663 10.663 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.572 10.598 cp_fm_diag_elpa_base 83 14.4 10.164 10.324 10.569 10.594 hybrid_alltoall_any 5200 16.5 0.434 1.978 7.958 9.934 density_rs2pw 128 9.7 0.006 0.006 7.347 9.387 pw_transfer 1547 11.6 0.086 0.106 9.218 9.332 multiply_cannon_metrocomm4 17549 15.6 0.064 0.074 3.414 9.169 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.878 9.119 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.993 9.115 mp_irecv_dv 50230 16.2 3.290 8.922 3.290 8.922 dbcsr_mm_accdrv_process 41502 16.2 4.400 5.054 8.234 8.383 fft_wrap_pw1pw2_140 523 13.2 0.480 0.525 7.964 8.098 grid_integrate_task_list 128 12.3 7.324 7.897 7.324 7.897 wfi_extrapolate 11 7.9 0.001 0.001 7.430 7.430 cp_fm_cholesky_decompose 22 10.9 7.356 7.396 7.356 7.396 fft3d_ps 1291 14.7 2.673 2.902 7.254 7.340 rs_pw_transfer 1046 11.9 0.014 0.015 5.175 7.242 cp_fm_upper_to_full 105 14.8 5.702 7.203 5.702 7.203 dbcsr_complete_redistribute 395 12.7 1.170 1.202 4.507 6.262 calculate_dm_sparse 128 9.5 0.001 0.001 5.813 5.927 grid_collocate_task_list 128 9.7 4.888 5.826 4.888 5.826 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 5.487 5.493 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.531 5.217 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.347 5.093 mp_alltoall_d11v 2415 14.1 4.213 4.959 4.213 4.959 potential_pw2rs 128 12.3 0.020 0.022 4.855 4.870 mp_allgather_i34 2507 14.6 1.637 4.746 1.637 4.746 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.610 4.739 mp_sum_l 7870 13.0 3.158 4.670 3.158 4.670 mp_waitany 11748 13.9 2.375 4.468 2.375 4.468 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.974 4.010 rs_pw_transfer_RS2PW_140 139 11.5 0.329 0.346 1.952 4.003 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.294 3.992 mp_alltoall_i22 716 14.1 1.922 3.838 1.922 3.838 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.790 3.792 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.611 3.646 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.805000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.818182, yerr=10.142782 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/18/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 4.320339E+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 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.148068E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837692480 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58138. MP_Allreduce 11015 1090. MP_Sync 86 MP_Alltoall 1700 12496371. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.186 0.447 187.760 187.786 qs_mol_dyn_low 1 2.0 0.003 0.004 186.773 186.834 qs_forces 11 3.9 0.004 0.006 186.560 186.567 qs_energies 11 4.9 0.004 0.024 179.358 179.368 scf_env_do_scf 11 5.9 0.005 0.021 162.566 162.574 velocity_verlet 10 3.0 0.007 0.043 123.463 123.466 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 116.358 116.359 dbcsr_multiply_generic 2485 12.5 0.184 0.190 78.603 79.274 qs_scf_new_mos 116 7.6 0.001 0.001 78.793 79.067 qs_scf_loop_do_ot 116 8.6 0.001 0.001 78.792 79.066 ot_scf_mini 116 9.6 0.003 0.004 74.342 74.603 multiply_cannon 2485 13.5 0.548 0.595 54.206 57.006 multiply_cannon_loop 2485 14.5 1.165 1.198 50.628 52.076 init_scf_loop 11 6.9 0.001 0.003 46.067 46.068 ot_mini 116 10.6 0.001 0.001 41.826 42.061 prepare_preconditioner 11 7.9 0.000 0.001 41.938 41.968 make_preconditioner 11 8.9 0.000 0.004 41.937 41.968 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.665 40.606 multiply_cannon_multrec 29820 15.5 14.307 18.962 26.176 30.326 rebuild_ks_matrix 127 8.3 0.001 0.001 29.982 30.182 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 29.981 30.182 mp_waitall_1 146592 16.7 17.141 27.168 17.141 27.168 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.983 27.162 qs_ot_get_derivative 116 11.6 0.001 0.002 22.500 22.761 make_m2s 4970 13.5 0.096 0.099 20.204 21.241 make_images 4970 14.5 1.917 2.235 19.902 20.942 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.747 19.260 apply_single 127 13.6 0.001 0.001 18.747 19.259 ot_diis_step 116 11.6 0.017 0.018 19.196 19.198 qs_ot_get_p 127 10.4 0.001 0.001 18.900 19.162 cp_fm_upper_to_full 104 14.8 11.284 16.623 11.284 16.623 cp_fm_cholesky_invert 11 10.9 16.125 16.134 16.125 16.134 multiply_cannon_metrocomm3 29820 15.5 0.046 0.048 6.168 14.959 qs_ot_p2m_diag 82 11.4 0.339 0.385 14.895 14.944 sum_up_and_integrate 127 10.3 0.139 0.151 14.739 14.766 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.611 14.650 calculate_rho_elec 127 8.7 0.174 0.189 14.610 14.649 integrate_v_rspace 127 11.3 0.004 0.004 14.600 14.631 cp_dbcsr_syevd 82 12.4 0.006 0.008 13.646 13.647 make_images_data 4970 15.5 0.063 0.067 11.012 12.602 dbcsr_complete_redistribute 393 12.7 1.509 1.621 8.802 12.489 multiply_cannon_sync_h2d 29820 15.5 11.679 12.331 11.679 12.331 dbcsr_mm_accdrv_process 61748 16.2 7.268 8.392 11.447 11.943 hybrid_alltoall_any 5155 16.4 0.522 2.191 9.689 11.501 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.461 11.150 init_scf_run 11 5.9 0.000 0.001 10.738 10.740 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.738 10.739 cp_fm_diag_elpa 82 13.4 0.001 0.001 10.590 10.603 cp_fm_diag_elpa_base 82 14.4 9.638 9.954 10.582 10.596 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.250 9.840 pw_transfer 1535 11.6 0.087 0.104 9.467 9.553 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.178 9.365 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 9.241 9.332 mp_alltoall_i22 712 14.1 5.521 9.261 5.521 9.261 density_rs2pw 127 9.7 0.006 0.007 7.120 8.604 fft_wrap_pw1pw2_140 519 13.2 0.480 0.486 8.201 8.293 grid_integrate_task_list 127 12.3 7.426 7.907 7.426 7.907 wfi_extrapolate 11 7.9 0.001 0.001 7.612 7.612 cp_fm_cholesky_decompose 22 10.9 7.506 7.599 7.506 7.599 fft3d_ps 1281 14.7 2.758 2.836 7.484 7.551 multiply_cannon_metrocomm4 24850 15.5 0.082 0.093 2.661 6.547 mp_irecv_dv 75445 16.2 2.512 6.278 2.512 6.278 calculate_dm_sparse 127 9.5 0.001 0.001 6.158 6.249 rs_pw_transfer 1038 11.9 0.014 0.016 4.631 6.193 grid_collocate_task_list 127 9.7 5.032 5.838 5.032 5.838 mp_alltoall_d11v 2401 14.1 4.767 5.471 4.767 5.471 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.375 5.416 potential_pw2rs 127 12.3 0.022 0.023 4.616 4.626 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.478 4.556 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.496 4.498 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.341 4.419 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.110 4.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.786000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.818182, yerr=18.364086 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/19/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 5.820059E+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 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.489625E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108580288 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58136. MP_Allreduce 11015 1175. MP_Sync 86 MP_Alltoall 1700 18828153. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.105 174.409 174.430 qs_mol_dyn_low 1 2.0 0.003 0.003 173.900 173.908 qs_forces 11 3.9 0.004 0.005 173.564 173.570 qs_energies 11 4.9 0.001 0.001 165.954 165.960 scf_env_do_scf 11 5.9 0.001 0.001 148.079 148.085 velocity_verlet 10 3.0 0.013 0.013 113.688 113.703 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 112.157 112.158 dbcsr_multiply_generic 2485 12.5 0.178 0.189 73.709 74.154 qs_scf_new_mos 116 7.6 0.001 0.001 73.532 73.646 qs_scf_loop_do_ot 116 8.6 0.001 0.001 73.531 73.646 ot_scf_mini 116 9.6 0.003 0.004 69.155 69.211 multiply_cannon 2485 13.5 0.579 0.616 54.383 58.469 multiply_cannon_loop 2485 14.5 0.437 0.448 49.711 50.530 ot_mini 116 10.6 0.001 0.001 39.057 39.113 init_scf_loop 11 6.9 0.000 0.000 35.775 35.776 mp_waitall_1 124680 16.7 25.482 32.761 25.482 32.761 prepare_preconditioner 11 7.9 0.000 0.000 31.789 31.830 make_preconditioner 11 8.9 0.000 0.000 31.789 31.830 rebuild_ks_matrix 127 8.3 0.001 0.001 29.926 30.025 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.925 30.025 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.648 29.904 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.150 27.240 multiply_cannon_multrec 9940 15.5 10.313 14.272 17.904 20.989 ot_diis_step 116 11.6 0.019 0.020 19.604 19.606 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.186 19.496 apply_single 127 13.6 0.001 0.001 19.186 19.495 qs_ot_get_derivative 116 11.6 0.001 0.002 19.384 19.433 multiply_cannon_metrocomm3 9940 15.5 0.022 0.024 12.084 19.154 cp_fm_cholesky_invert 11 10.9 18.153 18.160 18.153 18.160 make_m2s 4970 13.5 0.067 0.070 15.824 17.991 make_images 4970 14.5 2.245 2.795 15.521 17.690 qs_ot_get_p 127 10.4 0.001 0.001 17.389 17.467 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.407 15.449 calculate_rho_elec 127 8.7 0.257 0.267 15.406 15.448 sum_up_and_integrate 127 10.3 0.179 0.189 15.055 15.105 integrate_v_rspace 127 11.3 0.004 0.004 14.876 14.935 qs_ot_p2m_diag 82 11.4 0.490 0.496 13.738 13.753 cp_dbcsr_syevd 82 12.4 0.006 0.006 12.624 12.625 multiply_cannon_sync_h2d 9940 15.5 11.556 12.171 11.556 12.171 hybrid_alltoall_any 5155 16.4 0.810 3.555 9.499 12.137 make_images_data 4970 15.5 0.051 0.059 9.674 12.095 init_scf_run 11 5.9 0.000 0.001 10.979 10.979 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.979 10.979 pw_transfer 1535 11.6 0.085 0.094 9.905 9.940 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.683 9.721 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.653 9.664 cp_fm_diag_elpa_base 82 14.4 9.409 9.487 9.646 9.656 fft_wrap_pw1pw2_140 519 13.2 0.493 0.511 8.552 8.591 grid_integrate_task_list 127 12.3 7.697 8.108 7.697 8.108 cp_fm_cholesky_decompose 22 10.9 7.965 8.071 7.965 8.071 density_rs2pw 127 9.7 0.005 0.006 7.041 7.928 fft3d_ps 1281 14.7 2.689 2.764 7.857 7.873 dbcsr_mm_accdrv_process 20590 16.1 2.699 3.513 7.220 7.802 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.700 7.746 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.468 7.491 wfi_extrapolate 11 7.9 0.001 0.001 7.436 7.437 mp_allgather_i34 2485 14.5 2.895 7.077 2.895 7.077 calculate_dm_sparse 127 9.5 0.001 0.001 6.133 6.214 grid_collocate_task_list 127 9.7 5.348 6.006 5.348 6.006 mp_alltoall_d11v 2401 14.1 5.034 5.549 5.034 5.549 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.527 5.540 dbcsr_complete_redistribute 393 12.7 2.114 2.213 5.148 5.536 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.356 5.357 rs_pw_transfer 1038 11.9 0.013 0.013 4.068 4.986 potential_pw2rs 127 12.3 0.026 0.027 4.562 4.576 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.453 4.475 multiply_cannon_metrocomm4 7455 15.5 0.024 0.027 1.842 4.065 mp_irecv_dv 28618 15.9 1.806 3.998 1.806 3.998 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.562 3.887 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.376 3.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.678 3.692 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.615 3.642 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.524 3.589 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.430000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1394.818182, yerr=39.438832 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.053724E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+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 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58592. MP_Allreduce 11099 1511. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.087 302.747 302.774 qs_mol_dyn_low 1 2.0 0.003 0.003 302.204 302.213 qs_forces 11 3.9 0.005 0.005 301.961 301.968 qs_energies 11 4.9 0.001 0.001 292.590 292.605 scf_env_do_scf 11 5.9 0.001 0.001 270.078 270.092 velocity_verlet 10 3.0 0.002 0.002 218.944 218.963 scf_env_do_scf_inner_loop 118 6.6 0.006 0.022 142.663 142.665 init_scf_loop 11 6.9 0.000 0.000 127.160 127.162 prepare_preconditioner 11 7.9 0.000 0.000 122.035 122.064 make_preconditioner 11 8.9 0.000 0.000 122.034 122.064 make_full_inverse_cholesky 11 9.9 0.000 0.000 97.065 119.203 qs_scf_new_mos 118 7.6 0.001 0.001 91.279 91.427 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.278 91.426 ot_scf_mini 118 9.6 0.004 0.004 86.478 86.551 dbcsr_multiply_generic 2535 12.6 0.214 0.226 83.994 84.524 cp_fm_upper_to_full 106 14.8 54.842 78.883 54.842 78.883 multiply_cannon 2535 13.6 0.713 0.777 59.584 59.982 multiply_cannon_loop 2535 14.6 0.473 0.481 55.864 57.240 ot_mini 118 10.6 0.001 0.001 44.664 44.739 dbcsr_complete_redistribute 397 12.7 3.972 4.011 30.542 44.017 copy_fm_to_dbcsr 210 11.7 0.002 0.002 27.208 40.716 rebuild_ks_matrix 129 8.3 0.001 0.001 38.598 38.641 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 38.597 38.640 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.925 38.372 mp_alltoall_i22 720 14.1 22.745 36.173 22.745 36.173 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.569 35.614 cp_fm_cholesky_invert 11 10.9 33.326 33.332 33.326 33.332 mp_waitall_1 104820 16.8 28.520 32.184 28.520 32.184 qs_ot_get_p 129 10.4 0.001 0.001 26.182 26.244 qs_ot_get_derivative 118 11.6 0.002 0.002 24.165 24.238 qs_ot_p2m_diag 84 11.4 0.890 0.895 22.157 22.186 qs_rho_update_rho_low 129 7.7 0.001 0.001 20.884 20.905 calculate_rho_elec 129 8.7 0.487 0.488 20.883 20.904 make_m2s 5070 13.6 0.079 0.082 19.827 20.754 multiply_cannon_metrocomm3 10140 15.6 0.023 0.024 19.270 20.584 ot_diis_step 118 11.6 0.022 0.023 20.464 20.465 cp_dbcsr_syevd 84 12.4 0.039 0.043 20.408 20.410 make_images 5070 14.6 3.798 3.947 19.345 20.275 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.670 19.875 apply_single 129 13.6 0.001 0.001 19.670 19.875 sum_up_and_integrate 129 10.3 0.324 0.326 19.677 19.757 integrate_v_rspace 129 11.3 0.004 0.004 19.352 19.433 multiply_cannon_multrec 10140 15.6 10.530 12.273 18.131 18.202 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.156 17.172 cp_fm_diag_elpa_base 84 14.4 12.596 14.230 17.148 17.148 multiply_cannon_sync_h2d 10140 15.6 15.785 15.795 15.785 15.795 init_scf_run 11 5.9 0.000 0.001 12.450 12.451 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.450 12.451 pw_transfer 1559 11.6 0.094 0.095 12.424 12.427 make_images_data 5070 15.6 0.060 0.065 10.511 12.255 hybrid_alltoall_any 5257 16.5 1.309 3.052 10.604 12.214 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 12.187 12.192 fft_wrap_pw1pw2_140 527 13.2 0.547 0.549 10.822 10.829 fft3d_ps 1301 14.7 2.771 2.775 10.201 10.212 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.528 9.568 dbcsr_mm_accdrv_process 20958 16.1 3.732 5.549 7.360 9.192 wfi_extrapolate 11 7.9 0.001 0.001 9.074 9.074 grid_integrate_task_list 129 12.3 8.654 8.848 8.654 8.848 cp_fm_cholesky_decompose 22 10.9 8.815 8.842 8.815 8.842 mp_alltoall_d11v 2429 14.1 7.846 8.734 7.846 8.734 density_rs2pw 129 9.7 0.005 0.006 8.415 8.538 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.101 8.102 calculate_dm_sparse 129 9.5 0.001 0.001 6.776 6.886 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.458 6.501 grid_collocate_task_list 129 9.7 6.410 6.447 6.410 6.447 rs_scatter_matrices 140 9.7 3.690 4.589 6.022 6.263 copy_dbcsr_to_fm 187 11.8 0.004 0.004 5.978 6.104 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=302.774000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2661.818182, yerr=195.628506 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 1.262076E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.083 85.357 85.369 qs_energies 1 2.0 0.000 0.000 84.876 84.884 ls_scf 1 3.0 0.000 0.000 83.963 83.972 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.830 72.975 multiply_cannon 111 7.7 0.017 0.020 55.982 57.378 multiply_cannon_loop 111 8.7 0.197 0.215 52.510 54.044 ls_scf_main 1 4.0 0.000 0.000 52.291 52.291 density_matrix_trs4 2 5.0 0.002 0.013 46.724 46.789 ls_scf_init_scf 1 4.0 0.000 0.000 28.624 28.626 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.466 27.521 mp_waitall_1 11031 10.9 22.702 26.450 22.702 26.450 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.375 25.398 multiply_cannon_multrec 2664 9.7 8.158 8.922 15.443 17.200 multiply_cannon_sync_h2d 2664 9.7 13.544 15.824 13.544 15.824 make_m2s 222 7.7 0.008 0.011 13.163 13.532 make_images 222 8.7 0.098 0.107 13.141 13.513 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.796 13.305 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.549 8.338 make_images_data 222 9.7 0.004 0.005 7.686 8.176 dbcsr_mm_accdrv_process 4760 10.4 0.504 0.605 6.906 7.922 hybrid_alltoall_any 227 10.6 0.216 1.842 6.621 7.620 dbcsr_mm_accdrv_process_sort 4760 11.4 6.197 7.112 6.197 7.112 calculate_norms 4752 9.8 5.512 6.216 5.512 6.216 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.045 5.184 mp_sum_l 807 5.4 3.156 4.801 3.156 4.801 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.073 3.968 mp_irecv_dv 6231 10.9 2.056 3.942 2.056 3.942 make_images_sizes 222 9.7 0.000 0.000 0.694 3.870 mp_alltoall_i44 222 10.7 0.694 3.870 0.694 3.870 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.341 3.517 arnoldi_extremal 4 6.8 0.000 0.000 3.271 3.317 arnoldi_normal_ev 4 7.8 0.001 0.002 3.271 3.317 build_subspace 16 8.4 0.009 0.012 3.170 3.172 ls_scf_post 1 4.0 0.000 0.000 3.048 3.056 ls_scf_store_result 1 5.0 0.000 0.000 2.867 2.904 dbcsr_special_finalize 555 9.7 0.005 0.006 2.431 2.846 dbcsr_merge_single_wm 555 10.7 0.490 0.633 2.422 2.838 make_images_pack 222 9.7 2.208 2.625 2.210 2.626 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.316 2.577 dbcsr_sort_data 658 11.4 2.190 2.547 2.190 2.547 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.473 2.069 2.475 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.317 2.382 buffer_matrices_ensure_size 222 8.7 1.839 2.223 1.839 2.223 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.840 1.842 rebuild_ks_matrix 3 7.3 0.000 0.000 1.831 1.832 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.831 1.832 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.369000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 2.113303E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.049 91.374 91.375 qs_energies 1 2.0 0.000 0.000 90.837 90.842 ls_scf 1 3.0 0.000 0.001 89.521 89.525 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.519 75.885 multiply_cannon 111 7.7 0.027 0.037 53.131 57.515 ls_scf_main 1 4.0 0.000 0.000 55.161 55.168 multiply_cannon_loop 111 8.7 0.116 0.122 49.879 53.352 density_matrix_trs4 2 5.0 0.002 0.003 49.435 49.637 ls_scf_init_scf 1 4.0 0.000 0.002 30.840 30.842 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.612 29.724 mp_waitall_1 9105 10.9 21.284 29.292 21.284 29.292 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.206 27.219 multiply_cannon_multrec 1332 9.7 13.049 16.070 22.211 26.326 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.782 21.287 make_m2s 222 7.7 0.006 0.007 15.462 16.058 make_images 222 8.7 1.574 1.930 15.432 16.029 dbcsr_mm_accdrv_process 4041 10.4 0.253 0.456 8.763 10.253 dbcsr_mm_accdrv_process_sort 4041 11.4 8.359 9.826 8.359 9.826 make_images_data 222 9.7 0.004 0.004 8.899 9.782 hybrid_alltoall_any 227 10.6 0.522 2.463 8.323 9.363 mp_sum_l 807 5.4 5.625 8.824 5.625 8.824 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.218 7.795 mp_irecv_dv 3311 11.0 3.198 7.745 3.198 7.745 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.400 7.032 calculate_norms 2376 9.8 6.004 6.681 6.004 6.681 multiply_cannon_sync_h2d 1332 9.7 4.858 5.930 4.858 5.930 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.043 5.202 arnoldi_extremal 4 6.8 0.000 0.000 4.614 4.635 arnoldi_normal_ev 4 7.8 0.001 0.004 4.614 4.635 build_subspace 16 8.4 0.014 0.021 4.361 4.364 ls_scf_post 1 4.0 0.000 0.000 3.520 3.525 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.130 3.352 ls_scf_store_result 1 5.0 0.000 0.000 3.215 3.337 dbcsr_matrix_vector_mult_local 304 10.0 2.733 3.212 2.735 3.214 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.614 2.698 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.236 2.586 mp_allgather_i34 111 8.7 0.953 2.465 0.953 2.465 make_images_pack 222 9.7 2.029 2.411 2.031 2.413 dbcsr_sort_data 436 11.2 1.850 2.083 1.850 2.083 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.903 1.905 rebuild_ks_matrix 3 7.3 0.000 0.000 1.890 1.893 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.025 1.890 1.893 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.375000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1715.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 2.715242E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.077 94.545 94.546 qs_energies 1 2.0 0.000 0.000 93.894 93.898 ls_scf 1 3.0 0.000 0.001 92.465 92.469 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.129 77.466 ls_scf_main 1 4.0 0.000 0.002 57.930 57.936 multiply_cannon 111 7.7 0.044 0.126 53.097 57.320 multiply_cannon_loop 111 8.7 0.099 0.105 49.564 53.514 density_matrix_trs4 2 5.0 0.002 0.007 51.951 52.089 mp_waitall_1 7281 11.0 24.279 33.962 24.279 33.962 ls_scf_init_scf 1 4.0 0.000 0.002 30.947 30.949 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.703 29.804 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.240 27.253 multiply_cannon_multrec 888 9.7 12.610 15.871 21.122 24.992 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.211 23.126 make_m2s 222 7.7 0.006 0.007 17.279 18.537 make_images 222 8.7 1.967 2.272 17.241 18.496 hybrid_alltoall_any 227 10.6 0.621 2.862 9.559 10.974 make_images_data 222 9.7 0.003 0.004 9.885 10.948 dbcsr_mm_accdrv_process 3754 10.4 0.260 0.409 8.015 9.183 mp_sum_l 807 5.4 5.216 9.172 5.216 9.172 dbcsr_mm_accdrv_process_sort 3754 11.4 7.644 8.774 7.644 8.774 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.962 7.290 multiply_cannon_sync_h2d 888 9.7 6.113 7.257 6.113 7.257 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.808 6.894 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.433 6.835 mp_irecv_dv 2335 11.1 2.419 6.795 2.419 6.795 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.934 5.120 arnoldi_extremal 4 6.8 0.000 0.000 5.039 5.063 arnoldi_normal_ev 4 7.8 0.001 0.005 5.039 5.063 build_subspace 16 8.4 0.014 0.020 4.728 4.734 calculate_norms 1584 9.8 4.268 4.664 4.268 4.664 mp_allgather_i34 111 8.7 1.378 3.891 1.378 3.891 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.408 3.733 ls_scf_post 1 4.0 0.000 0.002 3.587 3.593 dbcsr_matrix_vector_mult_local 304 10.0 3.007 3.571 3.009 3.573 ls_scf_store_result 1 5.0 0.000 0.000 3.333 3.412 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.865 2.974 make_images_sizes 222 9.7 0.000 0.000 1.108 2.288 mp_alltoall_i44 222 10.7 1.108 2.288 1.108 2.288 dbcsr_sort_data 325 11.1 1.860 2.148 1.860 2.148 make_images_pack 222 9.7 1.809 2.113 1.812 2.115 dbcsr_data_release 9322 10.9 1.339 1.978 1.339 1.978 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.946 1.948 rebuild_ks_matrix 3 7.3 0.000 0.000 1.929 1.931 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.929 1.931 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.546000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2209.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 3.342963E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.097 96.997 97.015 qs_energies 1 2.0 0.000 0.000 96.182 96.194 ls_scf 1 3.0 0.000 0.001 94.468 94.481 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.293 78.504 ls_scf_main 1 4.0 0.001 0.016 58.757 58.758 multiply_cannon 111 7.7 0.059 0.162 51.680 55.869 density_matrix_trs4 2 5.0 0.003 0.017 52.618 52.726 multiply_cannon_loop 111 8.7 0.114 0.124 46.686 49.667 ls_scf_init_scf 1 4.0 0.000 0.001 32.509 32.510 ls_scf_init_matrix_S 1 5.0 0.000 0.002 31.278 31.335 mp_waitall_1 6369 11.0 22.862 30.327 22.862 30.327 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.813 28.824 multiply_cannon_multrec 1332 9.7 14.209 17.007 22.031 24.760 make_m2s 222 7.7 0.006 0.007 21.089 22.465 make_images 222 8.7 3.131 3.593 21.039 22.417 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.372 16.766 make_images_data 222 9.7 0.004 0.004 11.781 13.412 hybrid_alltoall_any 227 10.6 0.796 3.753 11.221 12.947 dbcsr_mm_accdrv_process 3641 10.4 0.229 0.414 7.460 8.955 dbcsr_mm_accdrv_process_sort 3641 11.4 7.085 8.529 7.085 8.529 mp_sum_l 807 5.4 3.955 6.945 3.955 6.945 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.091 6.163 mp_irecv_dv 3229 10.9 2.068 6.090 2.068 6.090 multiply_cannon_sync_h2d 1332 9.7 5.508 6.055 5.508 6.055 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.039 5.355 arnoldi_extremal 4 6.8 0.000 0.000 5.166 5.187 arnoldi_normal_ev 4 7.8 0.001 0.005 5.165 5.187 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.540 4.963 build_subspace 16 8.4 0.014 0.021 4.827 4.835 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.541 4.706 calculate_norms 2376 9.8 4.196 4.526 4.196 4.526 mp_allgather_i34 111 8.7 2.132 4.524 2.132 4.524 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.543 3.848 dbcsr_matrix_vector_mult_local 304 10.0 3.165 3.671 3.167 3.672 dbcsr_sort_data 658 11.4 3.070 3.410 3.070 3.410 ls_scf_post 1 4.0 0.002 0.014 3.201 3.216 dbcsr_special_finalize 555 9.7 0.006 0.007 2.816 3.198 dbcsr_merge_single_wm 555 10.7 0.535 0.667 2.807 3.189 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.042 3.096 ls_scf_store_result 1 5.0 0.000 0.000 2.954 3.000 dbcsr_data_release 10477 10.7 1.583 2.415 1.583 2.415 dbcsr_finalize 304 7.8 0.050 0.061 1.797 1.992 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.969 1.971 rebuild_ks_matrix 3 7.3 0.000 0.000 1.946 1.948 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.946 1.948 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.015000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2692.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 4.658037E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.057 99.352 99.353 qs_energies 1 2.0 0.000 0.000 98.443 98.449 ls_scf 1 3.0 0.000 0.000 96.495 96.505 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.832 78.020 ls_scf_main 1 4.0 0.000 0.000 62.177 62.178 multiply_cannon 111 7.7 0.099 0.237 55.132 60.574 density_matrix_trs4 2 5.0 0.002 0.003 54.863 54.953 multiply_cannon_loop 111 8.7 0.069 0.078 50.738 52.226 mp_waitall_1 5436 11.0 26.579 32.448 26.579 32.448 ls_scf_init_scf 1 4.0 0.000 0.000 30.747 30.752 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.361 29.416 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.170 27.182 multiply_cannon_multrec 444 9.7 13.960 16.481 20.960 22.977 make_m2s 222 7.7 0.004 0.005 17.816 20.190 make_images 222 8.7 3.713 4.405 17.754 20.126 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.025 16.291 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.318 14.432 make_images_data 222 9.7 0.003 0.004 10.037 12.395 hybrid_alltoall_any 227 10.6 0.789 3.764 9.884 12.262 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.342 6.707 7.828 multiply_cannon_sync_h2d 444 9.7 6.535 7.584 6.535 7.584 dbcsr_mm_accdrv_process_sort 3003 11.4 6.387 7.482 6.387 7.482 mp_allgather_i34 111 8.7 2.628 7.013 2.628 7.013 arnoldi_extremal 4 6.8 0.000 0.000 5.773 5.780 arnoldi_normal_ev 4 7.8 0.001 0.004 5.773 5.780 build_subspace 16 8.4 0.015 0.020 5.383 5.391 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.606 4.767 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.696 4.659 mp_irecv_dv 1241 11.2 1.677 4.633 1.677 4.633 mp_sum_l 807 5.4 2.923 4.512 2.923 4.512 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.124 4.334 dbcsr_matrix_vector_mult_local 304 10.0 3.657 4.138 3.659 4.140 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.700 3.794 calculate_norms 792 9.8 3.573 3.666 3.573 3.666 ls_scf_post 1 4.0 0.000 0.000 3.571 3.575 make_images_sizes 222 9.7 0.000 0.000 1.143 3.487 mp_alltoall_i44 222 10.7 1.142 3.487 1.142 3.487 ls_scf_store_result 1 5.0 0.000 0.000 3.361 3.394 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.971 3.253 dbcsr_finalize 304 7.8 0.062 0.078 2.196 2.258 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.226 2.227 rebuild_ks_matrix 3 7.3 0.000 0.000 2.194 2.195 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.194 2.195 dbcsr_merge_all 275 8.9 0.472 0.522 2.047 2.105 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.353000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3638.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3c672a11fbac112fc52c78be5ad5d583e8a7d0ae_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 8.783593E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.081 0.120 108.633 108.643 qs_energies 1 2.0 0.000 0.000 107.219 107.231 ls_scf 1 3.0 0.000 0.000 104.237 104.248 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.526 77.661 ls_scf_main 1 4.0 0.000 0.000 66.140 66.141 density_matrix_trs4 2 5.0 0.002 0.004 56.845 56.892 multiply_cannon 111 7.7 0.181 0.288 49.914 51.938 multiply_cannon_loop 111 8.7 0.068 0.070 46.434 47.334 ls_scf_init_scf 1 4.0 0.000 0.000 34.419 34.420 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.747 32.773 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.858 29.867 mp_waitall_1 4527 11.1 22.250 26.070 22.250 26.070 make_m2s 222 7.7 0.005 0.005 23.932 24.955 make_images 222 8.7 4.573 4.998 23.825 24.847 multiply_cannon_multrec 444 9.7 17.882 18.758 22.471 23.134 hybrid_alltoall_any 227 10.6 1.658 3.620 12.941 15.680 make_images_data 222 9.7 0.003 0.003 13.163 15.635 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.502 10.939 multiply_cannon_sync_h2d 444 9.7 8.847 8.890 8.847 8.890 arnoldi_extremal 4 6.8 0.000 0.000 7.386 7.431 arnoldi_normal_ev 4 7.8 0.002 0.009 7.386 7.430 build_subspace 16 8.4 0.026 0.037 6.754 6.765 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.388 5.529 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.280 5.375 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.065 5.317 dbcsr_matrix_vector_mult_local 304 10.0 4.965 5.261 4.968 5.264 dbcsr_mm_accdrv_process 1814 10.4 0.233 0.319 4.412 4.532 dbcsr_mm_accdrv_process_sort 1814 11.4 4.109 4.235 4.109 4.235 ls_scf_post 1 4.0 0.000 0.000 3.677 3.688 mp_allgather_i34 111 8.7 1.149 3.654 1.149 3.654 make_images_sizes 222 9.7 0.000 0.000 1.418 3.476 mp_alltoall_i44 222 10.7 1.417 3.476 1.417 3.476 ls_scf_store_result 1 5.0 0.000 0.000 3.402 3.415 calculate_norms 792 9.8 3.240 3.277 3.240 3.277 dbcsr_finalize 304 7.8 0.082 0.089 3.087 3.184 dbcsr_merge_all 275 8.9 0.890 0.916 2.873 2.965 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.951 2.951 dbcsr_complete_redistribute 5 7.6 1.427 1.465 2.762 2.870 dbcsr_data_release 12724 10.6 2.338 2.860 2.338 2.860 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.585 2.586 matrix_ls_to_qs 2 6.0 0.000 0.000 2.437 2.567 rebuild_ks_matrix 3 7.3 0.000 0.000 2.519 2.520 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.519 2.520 dbcsr_sort_data 325 11.1 2.442 2.519 2.442 2.519 dbcsr_new_transposed 4 7.5 0.254 0.275 2.339 2.363 dbcsr_frobenius_norm 74 6.6 2.056 2.133 2.193 2.236 dbcsr_add_d 103 6.2 0.000 0.000 2.131 2.201 dbcsr_add_anytype 103 7.2 0.860 0.892 2.131 2.201 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.643000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6825.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 3c672a11fbac112fc52c78be5ad5d583e8a7d0ae Summary: empty Status: OK