=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: b888bd8a0a4bb7cae64ce1d3344b679c6de8affc ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (26.12.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/01 job id: 43863607 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/02 job id: 43863611 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/03 job id: 43863614 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/04 job id: 43863621 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/05 job id: 43863623 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/06 job id: 43863625 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/07 job id: 43863627 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/08 job id: 43863628 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/09 job id: 43863630 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/10 job id: 43863632 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/11 job id: 43863637 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/12 job id: 43863640 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/13 job id: 43863642 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/14 job id: 43863645 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/15 job id: 43863647 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/16 job id: 43863650 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/17 job id: 43863653 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/18 job id: 43863655 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/19 job id: 43863658 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/20 job id: 43863661 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/21 job id: 43863665 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/22 job id: 43863668 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/23 job id: 43863672 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/24 job id: 43863673 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/25 job id: 43863677 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/26 job id: 43863679 --- 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.036 134.400 134.401 farming_run 1 2.0 133.860 133.866 134.367 134.371 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.457660E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.027 115.685 115.686 qs_energies 1 2.0 0.000 0.000 115.487 115.489 mp2_main 1 3.0 0.000 0.000 113.490 113.492 mp2_gpw_main 1 4.0 0.020 0.026 112.584 112.586 mp2_ri_gpw_compute_in 1 5.0 0.172 0.183 93.646 94.043 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.452 55.851 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.170 41.767 47.108 get_2c_integrals 1 6.0 0.001 0.016 37.481 38.020 integrate_v_rspace 273 8.0 0.436 0.451 25.157 30.283 pw_transfer 6555 10.6 0.369 0.399 27.604 28.331 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.185 26.817 grid_integrate_task_list 273 9.0 20.969 26.583 20.969 26.583 fft_wrap_pw1pw2_100 2178 12.4 1.293 1.459 23.753 24.374 compute_2c_integrals 1 7.0 0.003 0.003 19.867 19.868 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.225 19.587 mp2_eri_2c_integrate_gpw 1 9.0 2.338 2.441 19.222 19.583 rpa_ri_compute_en 1 5.0 0.017 0.022 18.828 19.041 cp_fm_cholesky_decompose 12 8.2 17.580 18.147 17.580 18.147 cholesky_decomp 1 7.0 0.000 0.000 16.454 17.028 fft3d_s 5443 13.4 16.263 16.733 16.286 16.754 ao_to_mo_and_store_B_mult_1 272 7.0 10.848 15.571 10.848 15.571 calculate_wavefunction 272 8.0 5.401 5.568 12.521 13.140 rpa_num_int 1 6.0 0.000 0.001 10.541 10.541 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.527 10.531 calc_mat_Q 8 8.0 0.000 0.000 9.356 9.452 contract_S_to_Q 8 9.0 0.000 0.000 8.778 8.872 calc_potential_gpw 544 9.5 0.005 0.006 8.367 8.715 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.415 8.629 potential_pw2rs 545 10.0 0.107 0.109 7.783 8.480 parallel_gemm_fm 14 9.1 0.000 0.000 8.356 8.438 parallel_gemm_fm_cosma 14 10.1 8.356 8.438 8.356 8.438 collocate_single_gaussian 272 10.0 0.040 0.044 7.633 7.831 create_integ_mat 1 6.0 0.023 0.027 7.773 7.773 array2fm 1 7.0 0.000 0.000 6.789 7.216 pw_scatter_s 2720 13.7 4.389 4.584 4.389 4.584 pw_gather_s 2722 13.2 3.866 4.288 3.866 4.288 array2fm_buffer_send 1 8.0 2.939 3.120 2.939 3.120 pw_poisson_solve 545 10.5 1.132 1.203 2.263 2.459 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.582374, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 0.029 0.037 398.560 398.562 farming_run 1 2.0 397.004 397.010 398.514 398.517 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.221882E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.045 210.058 210.058 qs_energies 1 2.0 0.000 0.000 209.783 209.792 scf_env_do_scf 1 3.0 0.000 0.000 106.505 106.506 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.575 105.583 rebuild_ks_matrix 4 6.0 0.000 0.000 105.574 105.582 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.067 105.574 105.582 hfx_ks_matrix 4 8.0 0.001 0.001 105.186 105.189 integrate_four_center 4 9.0 0.145 0.452 105.185 105.189 mp2_main 1 3.0 0.000 0.000 102.986 102.994 mp2_gpw_main 1 4.0 0.042 0.117 102.034 102.042 integrate_four_center_main 4 10.0 0.094 0.534 96.806 99.227 integrate_four_center_bin 264 11.0 96.712 99.179 96.712 99.179 init_scf_loop 1 4.0 0.000 0.000 92.272 92.272 mp2_ri_gpw_compute_in 1 5.0 0.076 0.129 74.972 76.076 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.537 55.632 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.174 42.088 47.220 integrate_v_rspace 95 8.0 0.398 0.568 28.459 33.375 pw_transfer 2240 10.6 0.145 0.165 29.909 30.335 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.913 29.360 grid_integrate_task_list 95 9.0 23.736 28.881 23.736 28.881 mp2_ri_gpw_compute_en 1 5.0 0.059 0.067 26.871 28.632 ao_to_mo_and_store_B_mult_1 91 7.0 10.757 27.868 10.757 27.868 fft_wrap_pw1pw2_100 730 12.4 1.279 1.455 26.640 27.085 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.856 1.917 25.108 25.119 get_2c_integrals 1 6.0 0.012 0.065 20.323 20.376 compute_2c_integrals 1 7.0 0.010 0.021 19.286 19.313 compute_2c_integrals_loop_lm 1 8.0 0.005 0.013 18.883 19.160 mp2_eri_2c_integrate_gpw 1 9.0 1.737 1.885 18.878 19.159 fft3d_s 1823 13.4 18.413 18.755 18.426 18.768 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.230 14.230 calculate_wavefunction 91 8.0 2.020 2.046 9.748 10.006 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.574 8.887 9.270 potential_pw2rs 186 10.0 0.033 0.035 8.626 9.193 local_gemm 172 8.0 8.332 8.715 8.332 8.715 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.247 8.523 mp2_ri_gpw_compute_en_comm 22 7.0 0.506 0.529 7.981 8.383 calc_potential_gpw 182 9.5 0.002 0.002 7.943 8.196 collocate_single_gaussian 91 10.0 0.019 0.054 7.883 8.121 mp_sendrecv_dm3 2068 8.0 6.001 6.433 6.001 6.433 mp2_ri_gpw_compute_en_ener 172 7.0 6.339 6.413 6.339 6.413 mp_sync 38 10.4 3.091 6.405 3.091 6.405 pw_gather_s 912 13.2 4.902 5.345 4.902 5.345 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.039331, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1509.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 451.067904E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.037 52.878 52.879 qs_mol_dyn_low 1 2.0 0.003 0.004 52.613 52.622 qs_forces 11 3.9 0.002 0.002 52.543 52.544 qs_energies 11 4.9 0.001 0.007 51.051 51.062 scf_env_do_scf 11 5.9 0.004 0.026 44.827 44.828 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 42.726 42.729 dbcsr_multiply_generic 2286 12.5 0.093 0.097 33.711 34.280 qs_scf_new_mos 108 7.5 0.000 0.001 32.613 32.886 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.613 32.886 ot_scf_mini 108 9.5 0.002 0.004 30.947 31.126 multiply_cannon 2286 13.5 0.187 0.196 25.908 27.684 multiply_cannon_loop 2286 14.5 1.503 1.569 25.202 26.959 velocity_verlet 10 3.0 0.001 0.003 26.017 26.018 ot_mini 108 10.5 0.001 0.001 19.652 19.908 qs_ot_get_derivative 108 11.5 0.001 0.001 16.664 16.878 mp_waitall_1 245248 16.5 8.610 15.049 8.610 15.049 multiply_cannon_metrocomm3 54864 15.5 0.066 0.073 6.046 13.390 multiply_cannon_multrec 54864 15.5 4.188 6.498 7.543 10.887 rebuild_ks_matrix 119 8.3 0.000 0.000 7.924 8.086 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.016 7.923 8.086 mp_sum_l 7207 12.9 5.797 7.539 5.797 7.539 multiply_cannon_sync_h2d 54864 15.5 5.830 7.318 5.830 7.318 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.984 7.128 qs_ot_get_p 119 10.4 0.001 0.001 6.685 6.988 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.553 6.028 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.753 5.846 init_scf_run 11 5.9 0.000 0.001 4.948 4.948 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.948 4.948 sum_up_and_integrate 119 10.3 0.012 0.014 4.561 4.568 integrate_v_rspace 119 11.3 0.002 0.002 4.549 4.557 dbcsr_mm_accdrv_process 76910 16.1 1.179 1.815 3.276 4.539 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.155 4.287 calculate_rho_elec 119 8.7 0.011 0.016 4.155 4.287 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.717 3.788 multiply_cannon_metrocomm1 54864 15.5 0.051 0.058 1.830 3.390 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.892 3.088 apply_single 119 13.6 0.000 0.000 2.892 3.088 calculate_dm_sparse 119 9.5 0.000 0.000 2.952 3.078 rs_pw_transfer 974 11.9 0.011 0.013 2.817 2.921 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.911 2.911 calculate_first_density_matrix 1 7.0 0.000 0.004 2.758 2.762 ot_diis_step 108 11.5 0.006 0.006 2.701 2.702 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.681 2.681 cp_fm_redistribute_end 50 14.0 2.437 2.656 2.443 2.657 jit_kernel_multiply 13 15.8 2.036 2.657 2.036 2.657 cp_fm_diag_elpa_base 50 14.0 0.212 2.564 0.213 2.573 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.433 2.496 density_rs2pw 119 9.7 0.004 0.004 2.207 2.312 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.268 2.270 acc_transpose_blocks 54864 15.5 0.230 0.249 1.757 2.184 wfi_extrapolate 11 7.9 0.001 0.001 2.128 2.128 grid_integrate_task_list 119 12.3 2.028 2.107 2.028 2.107 mp_sum_d 4125 12.0 1.441 2.105 1.441 2.105 init_scf_loop 11 6.9 0.001 0.006 2.079 2.079 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.996 2.048 potential_pw2rs 119 12.3 0.004 0.004 1.908 1.925 pw_transfer 1439 11.6 0.051 0.056 1.713 1.789 make_m2s 4572 13.5 0.054 0.056 1.702 1.750 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.638 1.716 make_images 4572 14.5 0.133 0.138 1.619 1.667 mp_alltoall_d11v 2130 13.8 1.399 1.554 1.399 1.554 fft3d_ps 1201 14.6 0.364 0.469 1.416 1.486 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.449 1.477 mp_waitany 12084 13.8 1.257 1.434 1.257 1.434 grid_collocate_task_list 119 9.7 1.288 1.365 1.288 1.365 fft_wrap_pw1pw2_140 487 13.2 0.080 0.094 1.262 1.341 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.813 1.183 parallel_gemm_fm 81 9.0 0.000 0.000 1.103 1.108 parallel_gemm_fm_cosma 81 10.0 1.103 1.107 1.103 1.107 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.879000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 489.267200E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1090475. 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 0.025 0.050 41.597 41.598 qs_mol_dyn_low 1 2.0 0.003 0.004 41.319 41.326 qs_forces 11 3.9 0.006 0.007 41.251 41.253 qs_energies 11 4.9 0.001 0.005 39.532 39.545 scf_env_do_scf 11 5.9 0.001 0.002 33.745 33.746 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 30.975 30.976 dbcsr_multiply_generic 2286 12.5 0.100 0.104 22.587 23.061 qs_scf_new_mos 108 7.5 0.001 0.001 21.331 21.567 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.330 21.566 ot_scf_mini 108 9.5 0.003 0.003 20.403 20.568 velocity_verlet 10 3.0 0.001 0.002 19.412 19.414 multiply_cannon 2286 13.5 0.209 0.220 16.993 18.837 multiply_cannon_loop 2286 14.5 0.905 0.973 15.752 17.494 ot_mini 108 10.5 0.001 0.001 12.420 12.656 mp_waitall_1 200699 16.5 6.274 11.537 6.274 11.537 qs_ot_get_derivative 108 11.5 0.001 0.001 9.868 10.041 multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.390 9.962 multiply_cannon_multrec 27432 15.5 1.958 4.311 6.134 8.940 rebuild_ks_matrix 119 8.3 0.000 0.000 7.548 7.696 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.547 7.696 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.702 6.838 dbcsr_mm_accdrv_process 47894 16.0 3.247 5.518 4.106 6.033 qs_ot_get_p 119 10.4 0.001 0.001 4.931 5.162 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.810 4.666 init_scf_run 11 5.9 0.000 0.001 4.534 4.535 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.534 4.535 sum_up_and_integrate 119 10.3 0.024 0.027 4.508 4.513 integrate_v_rspace 119 11.3 0.002 0.002 4.483 4.491 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.103 4.225 apply_single 119 13.6 0.000 0.000 3.103 4.225 mp_sum_l 7207 12.9 2.295 4.180 2.295 4.180 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.967 3.996 calculate_rho_elec 119 8.7 0.021 0.024 3.967 3.996 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.254 3.281 make_m2s 4572 13.5 0.052 0.054 2.867 3.151 rs_pw_transfer 974 11.9 0.010 0.011 3.004 3.122 make_images 4572 14.5 0.200 0.237 2.779 3.061 calculate_first_density_matrix 1 7.0 0.000 0.000 2.856 2.857 multiply_cannon_sync_h2d 27432 15.5 2.161 2.836 2.161 2.836 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.789 2.791 init_scf_loop 11 6.9 0.000 0.002 2.738 2.739 ot_diis_step 108 11.5 0.011 0.011 2.494 2.496 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.349 2.439 density_rs2pw 119 9.7 0.004 0.004 2.312 2.397 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.345 2.345 calculate_dm_sparse 119 9.5 0.000 0.001 2.265 2.339 cp_fm_redistribute_end 50 14.0 1.934 2.309 1.938 2.310 potential_pw2rs 119 12.3 0.006 0.006 2.220 2.239 cp_fm_diag_elpa_base 50 14.0 0.356 2.182 0.369 2.231 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.217 2.219 pw_transfer 1439 11.6 0.063 0.067 2.010 2.042 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.953 1.997 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.920 1.954 grid_integrate_task_list 119 12.3 1.831 1.934 1.831 1.934 jit_kernel_multiply 9 16.1 0.807 1.877 0.807 1.877 prepare_preconditioner 11 7.9 0.000 0.000 1.775 1.801 make_preconditioner 11 8.9 0.000 0.002 1.775 1.801 make_images_data 4572 15.5 0.045 0.051 1.259 1.737 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.659 1.721 fft3d_ps 1201 14.6 0.501 0.556 1.630 1.659 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.108 1.638 wfi_extrapolate 11 7.9 0.001 0.001 1.618 1.618 acc_transpose_blocks 27432 15.5 0.109 0.114 1.253 1.561 mp_alltoall_d11v 2130 13.8 1.398 1.557 1.398 1.557 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.456 1.468 mp_allgather_i34 2286 14.5 0.683 1.467 0.683 1.467 fft_wrap_pw1pw2_140 487 13.2 0.074 0.081 1.396 1.434 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.282 1.328 grid_collocate_task_list 119 9.7 1.242 1.322 1.242 1.322 mp_sum_d 4125 12.0 0.669 1.096 0.669 1.096 make_images_sizes 4572 15.5 0.005 0.005 0.781 1.075 mp_alltoall_i44 4572 16.5 0.776 1.071 0.776 1.071 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.965 0.971 acc_transpose_blocks_kernels 27432 16.5 0.182 0.272 0.718 0.943 mp_alltoall_z22v 1201 16.6 0.851 0.925 0.851 0.925 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.907 0.921 rs_pw_transfer_PW2RS_50 119 14.3 0.589 0.609 0.844 0.884 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.598000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.545455, yerr=1.157084 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 522.203136E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.031 32.044 32.045 qs_mol_dyn_low 1 2.0 0.003 0.004 31.761 31.768 qs_forces 11 3.9 0.002 0.002 31.697 31.698 qs_energies 11 4.9 0.002 0.007 30.145 30.147 scf_env_do_scf 11 5.9 0.001 0.002 25.421 25.421 scf_env_do_scf_inner_loop 108 6.5 0.007 0.023 22.786 22.787 dbcsr_multiply_generic 2286 12.5 0.093 0.097 16.401 16.472 velocity_verlet 10 3.0 0.002 0.002 15.212 15.214 qs_scf_new_mos 108 7.5 0.001 0.001 14.856 14.870 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.855 14.869 ot_scf_mini 108 9.5 0.004 0.015 14.134 14.142 multiply_cannon 2286 13.5 0.196 0.205 13.065 13.828 multiply_cannon_loop 2286 14.5 0.639 0.668 12.236 13.021 ot_mini 108 10.5 0.001 0.001 8.743 8.755 qs_ot_get_derivative 108 11.5 0.001 0.001 7.244 7.255 multiply_cannon_multrec 18288 15.5 1.937 2.839 6.773 7.069 rebuild_ks_matrix 119 8.3 0.000 0.000 6.320 6.330 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.320 6.330 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.602 5.613 dbcsr_mm_accdrv_process 38222 16.0 4.090 5.460 4.753 5.516 sum_up_and_integrate 119 10.3 0.030 0.031 3.946 3.951 integrate_v_rspace 119 11.3 0.002 0.003 3.916 3.924 mp_waitall_1 158411 16.6 2.628 3.869 2.628 3.869 init_scf_run 11 5.9 0.000 0.001 3.513 3.514 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.513 3.513 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.726 3.347 qs_ot_get_p 119 10.4 0.001 0.001 3.221 3.239 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.208 3.221 calculate_rho_elec 119 8.7 0.030 0.031 3.208 3.220 init_scf_loop 11 6.9 0.007 0.035 2.608 2.608 rs_pw_transfer 974 11.9 0.009 0.010 2.318 2.414 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.359 2.382 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.040 2.350 apply_single 119 13.6 0.000 0.000 2.040 2.349 calculate_first_density_matrix 1 7.0 0.000 0.003 2.296 2.298 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.138 2.143 make_m2s 4572 13.5 0.044 0.045 1.844 1.996 make_images 4572 14.5 0.191 0.202 1.759 1.911 grid_integrate_task_list 119 12.3 1.799 1.887 1.799 1.887 density_rs2pw 119 9.7 0.004 0.004 1.808 1.874 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.871 1.872 calculate_dm_sparse 119 9.5 0.000 0.000 1.830 1.837 prepare_preconditioner 11 7.9 0.000 0.000 1.780 1.783 make_preconditioner 11 8.9 0.000 0.001 1.780 1.783 potential_pw2rs 119 12.3 0.007 0.008 1.737 1.744 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.721 1.723 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.633 1.716 pw_transfer 1439 11.6 0.063 0.066 1.669 1.679 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.634 1.635 cp_fm_redistribute_end 50 14.0 1.218 1.613 1.219 1.613 multiply_cannon_sync_h2d 18288 15.5 1.402 1.596 1.402 1.596 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.578 1.588 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.574 1.578 cp_fm_diag_elpa_base 50 14.0 0.378 1.531 0.393 1.576 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.570 1.573 jit_kernel_multiply 8 16.0 0.612 1.565 0.612 1.565 ot_diis_step 108 11.5 0.011 0.011 1.479 1.479 mp_sum_l 7207 12.9 1.110 1.415 1.110 1.415 fft3d_ps 1201 14.6 0.503 0.519 1.266 1.277 acc_transpose_blocks 18288 15.5 0.076 0.077 1.249 1.269 grid_collocate_task_list 119 9.7 1.203 1.260 1.203 1.260 fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 1.223 1.234 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.204 1.208 wfi_extrapolate 11 7.9 0.001 0.001 1.171 1.172 make_images_data 4572 15.5 0.045 0.048 0.805 0.983 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.970 0.971 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.875 0.895 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.688 0.884 acc_transpose_blocks_kernels 18288 16.5 0.211 0.218 0.806 0.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.802 0.803 mp_alltoall_d11v 2130 13.8 0.686 0.802 0.686 0.802 cp_fm_cholesky_invert 11 10.9 0.753 0.758 0.753 0.758 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.659 0.718 mp_waitany 9880 13.7 0.572 0.699 0.572 0.699 mp_alltoall_z22v 1201 16.6 0.604 0.669 0.604 0.669 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.045000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.272727, yerr=2.452861 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 555.302912E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.060 37.544 37.545 qs_mol_dyn_low 1 2.0 0.004 0.008 37.164 37.175 qs_forces 11 3.9 0.004 0.012 37.065 37.068 qs_energies 11 4.9 0.006 0.021 35.340 35.347 scf_env_do_scf 11 5.9 0.004 0.011 28.664 28.666 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.146 25.146 dbcsr_multiply_generic 2286 12.5 0.100 0.102 20.071 20.184 velocity_verlet 10 3.0 0.012 0.017 18.005 18.008 qs_scf_new_mos 108 7.5 0.001 0.001 16.912 16.966 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.911 16.965 multiply_cannon 2286 13.5 0.224 0.261 16.175 16.685 ot_scf_mini 108 9.5 0.003 0.003 15.957 16.007 multiply_cannon_loop 2286 14.5 0.941 0.973 15.174 15.477 multiply_cannon_multrec 27432 15.5 2.323 2.998 9.049 10.335 ot_mini 108 10.5 0.001 0.001 9.733 9.796 qs_ot_get_derivative 108 11.5 0.001 0.002 7.884 7.934 dbcsr_mm_accdrv_process 47916 15.9 5.537 7.246 6.633 7.564 rebuild_ks_matrix 119 8.3 0.000 0.000 6.527 6.571 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.526 6.570 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.802 5.843 init_scf_run 11 5.9 0.000 0.001 5.235 5.236 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.235 5.236 mp_waitall_1 137007 16.6 3.191 4.247 3.191 4.247 calculate_first_density_matrix 1 7.0 0.001 0.002 3.844 3.847 sum_up_and_integrate 119 10.3 0.035 0.037 3.802 3.812 integrate_v_rspace 119 11.3 0.002 0.003 3.767 3.777 qs_ot_get_p 119 10.4 0.001 0.001 3.570 3.643 init_scf_loop 11 6.9 0.001 0.002 3.483 3.483 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.963 3.457 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.330 3.363 calculate_rho_elec 119 8.7 0.040 0.046 3.330 3.363 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.263 3.264 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.071 3.084 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 1.521 3.016 jit_kernel_multiply 10 15.8 1.037 2.835 1.037 2.835 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.160 2.681 apply_single 119 13.6 0.000 0.000 2.160 2.681 prepare_preconditioner 11 7.9 0.000 0.000 2.629 2.637 make_preconditioner 11 8.9 0.000 0.002 2.629 2.637 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.230 2.557 make_m2s 4572 13.5 0.054 0.056 2.334 2.460 make_images 4572 14.5 0.273 0.332 2.227 2.351 rs_pw_transfer 974 11.9 0.009 0.009 2.142 2.233 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.210 2.218 calculate_dm_sparse 119 9.5 0.001 0.001 2.094 2.149 multiply_cannon_metrocomm1 27432 15.5 0.033 0.034 0.691 2.065 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.981 2.007 density_rs2pw 119 9.7 0.004 0.004 1.817 1.901 grid_integrate_task_list 119 12.3 1.822 1.891 1.822 1.891 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.886 1.886 ot_diis_step 108 11.5 0.012 0.012 1.804 1.805 pw_transfer 1439 11.6 0.063 0.067 1.744 1.777 mp_sum_l 7207 12.9 1.145 1.765 1.145 1.765 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.654 1.689 potential_pw2rs 119 12.3 0.008 0.009 1.600 1.606 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.597 1.599 cp_fm_redistribute_end 50 14.0 1.053 1.564 1.055 1.566 cp_fm_diag_elpa_base 50 14.0 0.487 1.492 0.507 1.530 acc_transpose_blocks 27432 15.5 0.113 0.116 1.470 1.495 fft3d_ps 1201 14.6 0.532 0.588 1.336 1.365 fft_wrap_pw1pw2_140 487 13.2 0.084 0.091 1.324 1.359 wfi_extrapolate 11 7.9 0.001 0.001 1.336 1.336 grid_collocate_task_list 119 9.7 1.222 1.304 1.222 1.304 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.262 1.271 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.148 1.152 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.129 1.145 cp_fm_upper_to_full 72 13.5 0.807 1.119 0.807 1.119 dbcsr_complete_redistribute 329 12.2 0.120 0.149 0.842 1.116 multiply_cannon_sync_h2d 27432 15.5 0.983 1.075 0.983 1.075 make_images_data 4572 15.5 0.045 0.049 0.904 1.045 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.770 0.963 mp_alltoall_d11v 2130 13.8 0.792 0.905 0.792 0.905 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.796 0.870 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.596 0.863 acc_transpose_blocks_kernels 27432 16.5 0.269 0.275 0.841 0.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.815 0.820 cp_fm_cholesky_invert 11 10.9 0.791 0.794 0.791 0.794 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.545000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.181818, yerr=2.551940 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 600.444928E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 29.096 29.096 qs_mol_dyn_low 1 2.0 0.003 0.004 28.731 28.739 qs_forces 11 3.9 0.002 0.002 28.667 28.668 qs_energies 11 4.9 0.001 0.001 26.966 26.968 scf_env_do_scf 11 5.9 0.000 0.001 21.635 21.635 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.036 19.037 velocity_verlet 10 3.0 0.002 0.002 14.429 14.432 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.718 12.786 qs_scf_new_mos 108 7.5 0.001 0.001 11.394 11.421 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.394 11.420 ot_scf_mini 108 9.5 0.002 0.002 10.701 10.728 multiply_cannon 2286 13.5 0.232 0.245 10.046 10.520 multiply_cannon_loop 2286 14.5 0.331 0.341 9.116 9.283 multiply_cannon_multrec 9144 15.5 1.656 1.905 6.192 6.438 ot_mini 108 10.5 0.001 0.001 5.847 5.880 rebuild_ks_matrix 119 8.3 0.000 0.000 5.843 5.864 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.842 5.864 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.214 5.233 qs_ot_get_derivative 108 11.5 0.001 0.001 4.540 4.568 dbcsr_mm_accdrv_process 12550 15.8 3.124 3.629 4.436 4.507 init_scf_run 11 5.9 0.000 0.001 3.882 3.882 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.882 3.882 sum_up_and_integrate 119 10.3 0.037 0.041 3.588 3.594 integrate_v_rspace 119 11.3 0.003 0.003 3.551 3.556 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.268 3.274 calculate_rho_elec 119 8.7 0.059 0.061 3.267 3.273 qs_ot_get_p 119 10.4 0.001 0.001 3.063 3.096 calculate_first_density_matrix 1 7.0 0.000 0.000 2.724 2.725 init_scf_loop 11 6.9 0.000 0.000 2.577 2.578 jit_kernel_multiply 10 15.7 1.274 2.135 1.274 2.135 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.074 2.077 mp_waitall_1 115863 16.7 1.512 2.032 1.512 2.032 make_m2s 4572 13.5 0.034 0.035 1.848 1.994 grid_integrate_task_list 119 12.3 1.851 1.923 1.851 1.923 calculate_dm_sparse 119 9.5 0.000 0.000 1.893 1.909 make_images 4572 14.5 0.268 0.299 1.759 1.903 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.859 1.860 prepare_preconditioner 11 7.9 0.000 0.000 1.818 1.822 make_preconditioner 11 8.9 0.000 0.000 1.818 1.822 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.805 1.806 pw_transfer 1439 11.6 0.063 0.066 1.767 1.776 rs_pw_transfer 974 11.9 0.008 0.008 1.693 1.772 density_rs2pw 119 9.7 0.003 0.004 1.672 1.757 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.704 1.727 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.676 1.687 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.638 1.645 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.597 1.615 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.509 1.510 cp_fm_redistribute_end 50 14.0 0.750 1.479 0.751 1.479 cp_fm_diag_elpa_base 50 14.0 0.683 1.405 0.727 1.461 potential_pw2rs 119 12.3 0.010 0.010 1.363 1.370 fft_wrap_pw1pw2_140 487 13.2 0.081 0.085 1.346 1.355 fft3d_ps 1201 14.6 0.542 0.554 1.344 1.354 grid_collocate_task_list 119 9.7 1.271 1.331 1.271 1.331 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.297 1.302 ot_diis_step 108 11.5 0.012 0.013 1.294 1.294 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.234 1.235 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.169 1.194 apply_single 119 13.6 0.000 0.000 1.168 1.194 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.179 1.193 wfi_extrapolate 11 7.9 0.001 0.001 1.109 1.109 hybrid_alltoall_any 4725 16.4 0.062 0.177 0.841 1.068 make_images_data 4572 15.5 0.039 0.043 0.860 1.030 acc_transpose_blocks 9144 15.5 0.038 0.039 0.995 1.002 mp_alltoall_d11v 2130 13.8 0.858 0.941 0.858 0.941 cp_fm_cholesky_invert 11 10.9 0.932 0.935 0.932 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.921 multiply_cannon_sync_h2d 9144 15.5 0.714 0.787 0.714 0.787 acc_transpose_blocks_kernels 9144 16.5 0.117 0.122 0.753 0.757 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.751 0.753 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.735 0.742 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.689 0.739 mp_allgather_i34 2286 14.5 0.261 0.712 0.261 0.712 mp_alltoall_z22v 1201 16.6 0.675 0.706 0.675 0.706 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.323 0.701 jit_kernel_transpose 5 15.6 0.635 0.638 0.635 0.638 dbcsr_complete_redistribute 329 12.2 0.160 0.168 0.575 0.604 qs_create_task_list 11 7.9 0.009 0.015 0.563 0.589 generate_qs_task_list 11 8.9 0.189 0.212 0.554 0.589 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.096000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.909091, yerr=6.960336 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 762.179584E+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 0.020 0.045 41.020 41.021 qs_mol_dyn_low 1 2.0 0.003 0.005 40.768 40.777 qs_forces 11 3.9 0.002 0.002 40.698 40.698 qs_energies 11 4.9 0.001 0.001 38.743 38.746 scf_env_do_scf 11 5.9 0.001 0.001 33.132 33.133 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.267 25.268 velocity_verlet 10 3.0 0.002 0.002 23.029 23.034 dbcsr_multiply_generic 2286 12.5 0.100 0.101 17.762 17.888 qs_scf_new_mos 108 7.5 0.001 0.001 16.366 16.467 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.365 16.467 ot_scf_mini 108 9.5 0.002 0.002 15.276 15.378 multiply_cannon 2286 13.5 0.306 0.318 13.757 14.592 multiply_cannon_loop 2286 14.5 0.344 0.352 12.463 13.298 ot_mini 108 10.5 0.001 0.001 9.180 9.298 multiply_cannon_multrec 9144 15.5 3.423 4.913 8.568 8.663 init_scf_loop 11 6.9 0.000 0.000 7.833 7.835 qs_ot_get_derivative 108 11.5 0.001 0.001 7.155 7.255 rebuild_ks_matrix 119 8.3 0.000 0.000 6.838 6.983 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.838 6.982 prepare_preconditioner 11 7.9 0.000 0.000 6.905 6.918 make_preconditioner 11 8.9 0.000 0.000 6.905 6.918 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.460 6.790 dbcsr_mm_accdrv_process 12550 15.8 4.014 5.296 5.022 6.349 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.178 6.308 cp_fm_upper_to_full 72 14.2 3.159 4.537 3.159 4.537 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.691 3.696 calculate_rho_elec 119 8.7 0.118 0.121 3.691 3.695 sum_up_and_integrate 119 10.3 0.064 0.066 3.672 3.679 integrate_v_rspace 119 11.3 0.003 0.004 3.607 3.615 init_scf_run 11 5.9 0.000 0.001 3.582 3.582 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.582 3.582 qs_ot_get_p 119 10.4 0.001 0.001 3.323 3.466 mp_waitall_1 94719 16.7 2.471 3.415 2.471 3.415 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.511 2.927 dbcsr_complete_redistribute 329 12.2 0.287 0.292 2.014 2.823 make_m2s 4572 13.5 0.038 0.038 2.355 2.550 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.684 2.482 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.178 2.458 apply_single 119 13.6 0.000 0.000 2.178 2.458 make_images 4572 14.5 0.351 0.381 2.234 2.430 mp_alltoall_i22 627 13.8 1.425 2.255 1.425 2.255 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.406 2.238 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.439 2.231 calculate_dm_sparse 119 9.5 0.000 0.000 2.175 2.192 calculate_first_density_matrix 1 7.0 0.000 0.000 2.153 2.154 pw_transfer 1439 11.6 0.066 0.067 2.075 2.077 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.040 2.041 grid_integrate_task_list 119 12.3 2.007 2.025 2.007 2.025 ot_diis_step 108 11.5 0.014 0.014 1.997 1.998 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.979 1.981 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.876 1.877 density_rs2pw 119 9.7 0.003 0.003 1.800 1.827 mp_sum_l 7207 12.9 1.114 1.804 1.114 1.804 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.720 1.772 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.761 1.762 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.753 1.754 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.644 1.648 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.599 1.635 fft3d_ps 1201 14.6 0.569 0.578 1.613 1.619 cp_fm_cholesky_invert 11 10.9 1.539 1.542 1.539 1.542 grid_collocate_task_list 119 9.7 1.448 1.462 1.448 1.462 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.458 1.458 cp_fm_diag_elpa_base 50 14.0 1.314 1.366 1.456 1.456 hybrid_alltoall_any 4725 16.4 0.086 0.147 1.159 1.435 jit_kernel_multiply 8 15.4 0.981 1.410 0.981 1.410 rs_pw_transfer 974 11.9 0.009 0.009 1.372 1.402 wfi_extrapolate 11 7.9 0.001 0.001 1.372 1.372 make_images_data 4572 15.5 0.043 0.046 1.109 1.354 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.236 1.243 potential_pw2rs 119 12.3 0.014 0.014 1.211 1.214 mp_alltoall_d11v 2130 13.8 1.176 1.188 1.176 1.188 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.154 1.174 qs_env_update_s_mstruct 11 6.9 0.002 0.004 1.091 1.103 multiply_cannon_sync_h2d 9144 15.5 1.037 1.039 1.037 1.039 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.988 1.021 acc_transpose_blocks 9144 15.5 0.038 0.038 0.956 0.976 qs_create_task_list 11 7.9 0.002 0.003 0.945 0.956 generate_qs_task_list 11 8.9 0.371 0.391 0.944 0.954 mp_alltoall_z22v 1201 16.6 0.909 0.930 0.909 0.930 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.888 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.021000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=715.363636, yerr=15.522844 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.071872E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.099 0.159 87.612 87.616 qs_mol_dyn_low 1 2.0 0.004 0.008 86.888 86.917 qs_forces 11 3.9 0.003 0.006 86.796 86.798 qs_energies 11 4.9 0.002 0.006 83.880 83.892 scf_env_do_scf 11 5.9 0.001 0.001 74.458 74.461 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 68.147 68.148 dbcsr_multiply_generic 2055 12.4 0.107 0.112 53.840 54.066 qs_scf_new_mos 99 7.5 0.000 0.001 50.239 50.342 qs_scf_loop_do_ot 99 8.5 0.001 0.001 50.239 50.341 ot_scf_mini 99 9.5 0.002 0.003 47.762 47.861 velocity_verlet 10 3.0 0.001 0.002 44.387 44.389 multiply_cannon 2055 13.4 0.182 0.190 43.028 43.942 multiply_cannon_loop 2055 14.4 1.552 1.590 41.872 42.716 ot_mini 99 10.5 0.001 0.001 28.933 28.999 qs_ot_get_derivative 99 11.5 0.001 0.002 21.995 22.059 multiply_cannon_multrec 49320 15.4 12.019 12.711 17.081 17.704 rebuild_ks_matrix 110 8.3 0.000 0.001 15.118 15.216 qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.053 15.118 15.215 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.303 13.390 mp_waitall_1 220248 16.4 12.457 13.343 12.457 13.343 multiply_cannon_sync_h2d 49320 15.4 9.831 10.338 9.831 10.338 qs_ot_get_p 110 10.4 0.001 0.001 10.111 10.186 multiply_cannon_metrocomm3 49320 15.4 0.077 0.081 7.033 8.326 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.606 8.135 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.224 7.735 apply_single 110 13.6 0.000 0.001 7.224 7.735 sum_up_and_integrate 110 10.3 0.041 0.084 7.478 7.522 integrate_v_rspace 110 11.3 0.002 0.003 7.437 7.459 init_scf_run 11 5.9 0.000 0.001 7.196 7.197 scf_env_initial_rho_setup 11 6.9 0.001 0.005 7.196 7.197 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 7.024 7.062 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.744 6.914 calculate_rho_elec 110 8.6 0.020 0.024 6.743 6.914 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.593 6.630 ot_diis_step 99 11.5 0.006 0.008 6.617 6.618 mp_sum_l 6514 12.8 5.831 6.479 5.831 6.479 init_scf_loop 11 6.9 0.000 0.001 6.274 6.277 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.479 5.480 dbcsr_mm_accdrv_process 87628 16.1 2.079 2.174 4.940 5.271 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.930 4.933 cp_fm_redistribute_end 48 14.0 4.298 4.898 4.303 4.900 cp_fm_diag_elpa_base 48 14.0 0.590 4.728 0.593 4.757 make_m2s 4110 13.4 0.061 0.066 4.559 4.679 make_images 4110 14.4 0.177 0.190 4.462 4.585 rs_pw_transfer 902 11.9 0.012 0.013 4.235 4.426 wfi_extrapolate 11 7.9 0.001 0.004 4.249 4.249 multiply_cannon_metrocomm1 49320 15.4 0.060 0.064 3.098 4.225 calculate_dm_sparse 110 9.5 0.001 0.001 3.925 4.016 prepare_preconditioner 11 7.9 0.000 0.000 3.925 3.945 make_preconditioner 11 8.9 0.004 0.019 3.925 3.945 density_rs2pw 110 9.6 0.004 0.004 3.661 3.838 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.672 3.718 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.650 3.655 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.448 3.515 grid_integrate_task_list 110 12.3 3.262 3.395 3.262 3.395 pw_transfer 1331 11.6 0.054 0.068 3.259 3.329 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.262 3.309 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.172 3.245 potential_pw2rs 110 12.3 0.006 0.007 2.977 3.008 mp_alltoall_d11v 2046 13.8 2.487 3.001 2.487 3.001 calculate_first_density_matrix 1 7.0 0.001 0.005 2.839 2.842 fft3d_ps 1111 14.6 0.751 0.834 2.711 2.769 fft_wrap_pw1pw2_140 451 13.1 0.168 0.189 2.615 2.690 jit_kernel_multiply 13 15.9 2.579 2.630 2.579 2.630 mp_waitany 14300 13.8 2.049 2.330 2.049 2.330 acc_transpose_blocks 49320 15.4 0.223 0.235 2.208 2.286 mp_sum_d 3879 11.9 1.746 2.256 1.746 2.256 make_images_data 4110 15.4 0.043 0.045 2.042 2.212 grid_collocate_task_list 110 9.6 2.088 2.197 2.088 2.197 cp_fm_cholesky_invert 11 10.9 2.164 2.168 2.164 2.168 hybrid_alltoall_any 4261 16.3 0.081 0.480 1.752 2.060 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.974 1.989 mp_alltoall_z22v 1111 16.6 1.619 1.768 1.619 1.768 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=87.616000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.818182, yerr=2.036851 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 588.034048E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 3626979. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.063 73.008 73.010 qs_mol_dyn_low 1 2.0 0.006 0.017 72.554 72.564 qs_forces 11 3.9 0.006 0.022 72.414 72.416 qs_energies 11 4.9 0.008 0.016 69.023 69.046 scf_env_do_scf 11 5.9 0.001 0.001 59.833 59.836 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 51.358 51.359 dbcsr_multiply_generic 2055 12.4 0.115 0.122 39.684 39.935 velocity_verlet 10 3.0 0.029 0.044 38.361 38.368 qs_scf_new_mos 99 7.5 0.001 0.001 34.789 34.905 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.788 34.904 multiply_cannon 2055 13.4 0.224 0.245 31.859 33.193 ot_scf_mini 99 9.5 0.003 0.004 33.032 33.149 multiply_cannon_loop 2055 14.4 0.931 0.958 30.338 31.511 ot_mini 99 10.5 0.001 0.001 19.578 19.703 multiply_cannon_multrec 24660 15.4 7.495 9.219 13.873 15.379 rebuild_ks_matrix 110 8.3 0.000 0.001 14.148 14.246 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.018 14.148 14.246 qs_ot_get_derivative 99 11.5 0.001 0.001 13.581 13.702 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.508 12.604 mp_waitall_1 176588 16.5 8.757 11.934 8.757 11.934 multiply_cannon_metrocomm3 24660 15.4 0.070 0.071 5.735 9.082 init_scf_loop 11 6.9 0.001 0.004 8.426 8.427 multiply_cannon_sync_h2d 24660 15.4 6.891 8.283 6.891 8.283 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.595 7.265 apply_single 110 13.6 0.000 0.001 6.595 7.264 sum_up_and_integrate 110 10.3 0.054 0.065 6.882 6.895 integrate_v_rspace 110 11.3 0.002 0.003 6.828 6.841 qs_ot_get_p 110 10.4 0.001 0.001 6.573 6.730 init_scf_run 11 5.9 0.000 0.001 6.670 6.672 scf_env_initial_rho_setup 11 6.9 0.002 0.003 6.670 6.672 dbcsr_mm_accdrv_process 52282 16.1 4.748 5.798 6.223 6.590 prepare_preconditioner 11 7.9 0.000 0.000 6.279 6.300 make_preconditioner 11 8.9 0.001 0.003 6.279 6.300 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.114 6.129 calculate_rho_elec 110 8.6 0.039 0.047 6.113 6.129 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.848 6.015 ot_diis_step 99 11.5 0.011 0.016 5.905 5.906 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.080 5.792 make_m2s 4110 13.4 0.057 0.060 4.821 5.352 make_images 4110 14.4 0.399 0.446 4.712 5.239 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.398 4.425 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.928 3.929 pw_transfer 1331 11.6 0.066 0.071 3.603 3.747 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.662 3.718 wfi_extrapolate 11 7.9 0.001 0.003 3.702 3.702 density_rs2pw 110 9.6 0.004 0.004 3.334 3.688 rs_pw_transfer 902 11.9 0.012 0.014 3.323 3.655 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.496 3.635 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.472 3.475 calculate_dm_sparse 110 9.5 0.001 0.001 3.293 3.328 grid_integrate_task_list 110 12.3 3.128 3.303 3.128 3.303 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.300 3.302 cp_fm_redistribute_end 48 14.0 2.455 3.252 2.457 3.252 cp_fm_diag_elpa_base 48 14.0 0.761 3.090 0.792 3.177 make_images_data 4110 15.4 0.047 0.051 2.611 3.149 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.070 3.111 mp_sum_l 6514 12.8 2.403 3.097 2.403 3.097 hybrid_alltoall_any 4261 16.3 0.101 0.434 2.278 3.034 cp_fm_cholesky_invert 11 10.9 3.019 3.027 3.019 3.027 fft_wrap_pw1pw2_140 451 13.1 0.200 0.220 2.853 2.989 fft3d_ps 1111 14.6 1.076 1.269 2.853 2.982 calculate_first_density_matrix 1 7.0 0.002 0.003 2.867 2.870 potential_pw2rs 110 12.3 0.008 0.008 2.700 2.720 mp_alltoall_d11v 2046 13.8 2.057 2.490 2.057 2.490 grid_collocate_task_list 110 9.6 2.115 2.262 2.115 2.262 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.122 2.140 jit_kernel_multiply 10 16.3 1.124 2.033 1.124 2.033 mp_allgather_i34 2055 14.4 0.849 2.021 0.849 2.021 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.926 1.930 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.820 1.831 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.784 1.800 multiply_cannon_metrocomm4 22605 15.4 0.071 0.076 0.801 1.733 acc_transpose_blocks 24660 15.4 0.110 0.113 1.563 1.612 cp_fm_cholesky_decompose 22 10.9 1.583 1.590 1.583 1.590 mp_waitany 10164 13.8 1.273 1.587 1.273 1.587 mp_alltoall_z22v 1111 16.6 1.499 1.579 1.499 1.579 dbcsr_complete_redistribute 325 12.2 0.238 0.302 1.275 1.557 mp_sum_d 3879 11.9 1.184 1.538 1.184 1.538 mp_irecv_dv 57340 16.2 0.678 1.520 0.678 1.520 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.372 1.479 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=73.010000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.818182, yerr=7.145478 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 659.279872E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.127 59.450 59.451 qs_mol_dyn_low 1 2.0 0.003 0.005 58.997 59.008 qs_forces 11 3.9 0.002 0.004 58.923 58.924 qs_energies 11 4.9 0.001 0.005 55.757 55.763 scf_env_do_scf 11 5.9 0.001 0.001 47.717 47.717 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.058 39.059 velocity_verlet 10 3.0 0.002 0.002 32.349 32.351 dbcsr_multiply_generic 2055 12.4 0.106 0.109 28.524 28.809 qs_scf_new_mos 99 7.5 0.001 0.001 24.718 24.826 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.717 24.825 ot_scf_mini 99 9.5 0.002 0.003 23.496 23.631 multiply_cannon 2055 13.4 0.214 0.227 22.292 23.430 multiply_cannon_loop 2055 14.4 0.618 0.638 21.089 22.196 ot_mini 99 10.5 0.001 0.001 13.509 13.645 rebuild_ks_matrix 110 8.3 0.000 0.001 12.102 12.275 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.101 12.274 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.673 10.834 multiply_cannon_multrec 16440 15.4 3.826 4.936 9.575 10.633 mp_waitall_1 139946 16.5 7.118 10.082 7.118 10.082 qs_ot_get_derivative 99 11.5 0.001 0.001 9.014 9.146 init_scf_loop 11 6.9 0.000 0.001 8.626 8.627 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.472 7.247 prepare_preconditioner 11 7.9 0.000 0.000 6.858 6.877 make_preconditioner 11 8.9 0.000 0.003 6.858 6.877 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.166 6.535 sum_up_and_integrate 110 10.3 0.061 0.062 6.348 6.366 integrate_v_rspace 110 11.3 0.002 0.003 6.287 6.305 dbcsr_mm_accdrv_process 34862 16.1 4.627 5.296 5.603 5.836 init_scf_run 11 5.9 0.000 0.001 5.624 5.624 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.624 5.624 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.019 5.493 apply_single 110 13.6 0.000 0.000 5.019 5.493 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.441 5.451 calculate_rho_elec 110 8.6 0.058 0.058 5.441 5.450 qs_ot_get_p 110 10.4 0.001 0.001 5.196 5.338 make_m2s 4110 13.4 0.050 0.051 4.128 4.514 ot_diis_step 99 11.5 0.011 0.011 4.466 4.466 make_images 4110 14.4 0.392 0.513 4.013 4.398 multiply_cannon_sync_h2d 16440 15.4 3.674 4.360 3.674 4.360 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.081 3.747 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.617 3.622 grid_integrate_task_list 110 12.3 3.186 3.443 3.186 3.443 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.283 3.284 pw_transfer 1331 11.6 0.065 0.071 3.145 3.153 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.038 3.048 wfi_extrapolate 11 7.9 0.001 0.001 2.965 2.965 make_images_data 4110 15.4 0.043 0.047 2.426 2.903 density_rs2pw 110 9.6 0.004 0.004 2.730 2.897 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.129 2.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.835 2.836 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.773 2.775 rs_pw_transfer 902 11.9 0.010 0.011 2.585 2.756 cp_fm_redistribute_end 48 14.0 1.732 2.751 1.734 2.751 cp_fm_cholesky_invert 11 10.9 2.720 2.726 2.720 2.726 cp_fm_diag_elpa_base 48 14.0 0.956 2.606 1.013 2.709 calculate_dm_sparse 110 9.5 0.001 0.001 2.614 2.643 fft_wrap_pw1pw2_140 451 13.1 0.211 0.215 2.607 2.616 calculate_first_density_matrix 1 7.0 0.000 0.003 2.578 2.579 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.502 2.558 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.899 2.550 mp_irecv_dv 48980 15.7 0.828 2.428 0.828 2.428 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.290 2.373 fft3d_ps 1111 14.6 1.066 1.074 2.353 2.370 grid_collocate_task_list 110 9.6 2.172 2.369 2.172 2.369 potential_pw2rs 110 12.3 0.010 0.011 2.173 2.179 mp_sum_l 6514 12.8 1.521 2.078 1.521 2.078 mp_alltoall_d11v 2046 13.8 1.786 2.077 1.786 2.077 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.973 1.975 dbcsr_complete_redistribute 325 12.2 0.327 0.362 1.488 1.954 cp_fm_upper_to_full 70 13.6 1.395 1.836 1.395 1.836 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.629 1.648 mp_allgather_i34 2055 14.4 0.527 1.616 0.527 1.616 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.585 1.596 cp_fm_cholesky_decompose 22 10.9 1.571 1.592 1.571 1.592 jit_kernel_multiply 8 16.5 0.588 1.485 0.588 1.485 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.363 1.472 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.008 1.459 acc_transpose_blocks 16440 15.4 0.071 0.074 1.355 1.381 mp_waitany 17072 13.8 1.141 1.304 1.141 1.304 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.242 1.250 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.451000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.181818, yerr=8.211059 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 728.690688E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.033 67.040 67.040 qs_mol_dyn_low 1 2.0 0.003 0.005 66.799 66.808 qs_forces 11 3.9 0.002 0.002 66.696 66.698 qs_energies 11 4.9 0.001 0.001 63.285 63.290 scf_env_do_scf 11 5.9 0.000 0.001 54.866 54.869 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.452 42.452 velocity_verlet 10 3.0 0.001 0.002 38.117 38.121 dbcsr_multiply_generic 2055 12.4 0.115 0.116 30.122 30.371 qs_scf_new_mos 99 7.5 0.001 0.001 27.608 27.705 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.607 27.704 ot_scf_mini 99 9.5 0.003 0.003 25.933 26.037 multiply_cannon 2055 13.4 0.246 0.295 22.670 24.037 multiply_cannon_loop 2055 14.4 0.888 0.911 21.141 21.837 ot_mini 99 10.5 0.001 0.001 14.577 14.688 multiply_cannon_multrec 24660 15.4 4.161 6.476 12.614 13.770 init_scf_loop 11 6.9 0.000 0.000 12.368 12.368 rebuild_ks_matrix 110 8.3 0.000 0.000 12.226 12.345 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.225 12.344 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.817 10.923 prepare_preconditioner 11 7.9 0.000 0.000 10.589 10.605 make_preconditioner 11 8.9 0.000 0.000 10.589 10.605 qs_ot_get_derivative 99 11.5 0.001 0.002 10.290 10.393 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.822 10.280 dbcsr_mm_accdrv_process 52304 16.0 6.821 8.316 8.306 9.220 mp_waitall_1 121746 16.5 4.673 6.926 4.673 6.926 sum_up_and_integrate 110 10.3 0.068 0.071 6.539 6.549 integrate_v_rspace 110 11.3 0.003 0.003 6.470 6.485 qs_ot_get_p 110 10.4 0.001 0.001 6.220 6.363 make_m2s 4110 13.4 0.060 0.062 5.667 6.069 make_images 4110 14.4 0.577 0.699 5.525 5.922 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.844 5.853 calculate_rho_elec 110 8.6 0.077 0.081 5.843 5.853 init_scf_run 11 5.9 0.000 0.001 5.640 5.641 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.640 5.641 cp_fm_upper_to_full 70 13.8 3.274 4.660 3.274 4.660 qs_ot_p2m_diag 48 11.0 0.055 0.069 4.308 4.327 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.094 4.269 apply_single 110 13.6 0.000 0.000 4.094 4.269 ot_diis_step 99 11.5 0.011 0.011 4.243 4.243 dbcsr_complete_redistribute 325 12.2 0.414 0.461 2.771 3.896 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.814 3.814 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.593 3.637 pw_transfer 1331 11.6 0.065 0.073 3.475 3.503 grid_integrate_task_list 110 12.3 3.279 3.445 3.279 3.445 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.393 3.442 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.369 3.401 multiply_cannon_sync_h2d 24660 15.4 3.176 3.359 3.176 3.359 make_images_data 4110 15.4 0.047 0.051 2.867 3.334 hybrid_alltoall_any 4261 16.3 0.119 0.457 2.483 3.308 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.156 3.268 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.169 3.222 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.191 3.193 cp_fm_cholesky_invert 11 10.9 3.149 3.157 3.149 3.157 cp_fm_redistribute_end 48 14.0 1.594 3.148 1.596 3.150 cp_fm_diag_elpa_base 48 14.0 1.471 2.998 1.550 3.109 density_rs2pw 110 9.6 0.004 0.004 2.959 3.105 wfi_extrapolate 11 7.9 0.001 0.001 3.064 3.065 calculate_dm_sparse 110 9.5 0.001 0.001 3.009 3.036 fft_wrap_pw1pw2_140 451 13.1 0.201 0.213 2.825 2.859 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.854 2.856 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.757 2.854 mp_alltoall_i22 605 13.7 1.671 2.848 1.671 2.848 rs_pw_transfer 902 11.9 0.010 0.011 2.568 2.704 fft3d_ps 1111 14.6 1.070 1.104 2.672 2.695 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.468 2.506 calculate_first_density_matrix 1 7.0 0.000 0.000 2.475 2.477 grid_collocate_task_list 110 9.6 2.220 2.432 2.220 2.432 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.258 2.260 potential_pw2rs 110 12.3 0.012 0.013 2.244 2.254 jit_kernel_multiply 12 15.7 1.157 2.245 1.157 2.245 mp_alltoall_d11v 2046 13.8 2.007 2.227 2.007 2.227 cp_fm_cholesky_decompose 22 10.9 1.885 1.936 1.885 1.936 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.791 1.822 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.601 1.696 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.658 1.670 mp_allgather_i34 2055 14.4 0.627 1.646 0.627 1.646 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.578 1.595 acc_transpose_blocks 24660 15.4 0.106 0.107 1.516 1.544 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.864 1.532 mp_sum_l 6514 12.8 1.114 1.526 1.114 1.526 mp_irecv_dv 62702 16.1 0.765 1.457 0.765 1.457 mp_alltoall_z22v 1111 16.6 1.384 1.452 1.384 1.452 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.040000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=690.545455, yerr=8.272228 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 838.500352E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.084 57.399 57.399 qs_mol_dyn_low 1 2.0 0.003 0.011 57.079 57.088 qs_forces 11 3.9 0.002 0.002 56.992 56.993 qs_energies 11 4.9 0.001 0.001 53.345 53.350 scf_env_do_scf 11 5.9 0.000 0.001 44.391 44.391 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 36.141 36.142 velocity_verlet 10 3.0 0.002 0.002 31.706 31.710 dbcsr_multiply_generic 2055 12.4 0.105 0.107 24.277 24.462 qs_scf_new_mos 99 7.5 0.001 0.001 21.685 21.729 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.684 21.728 ot_scf_mini 99 9.5 0.002 0.002 20.408 20.443 multiply_cannon 2055 13.4 0.248 0.258 18.375 19.962 multiply_cannon_loop 2055 14.4 0.322 0.334 16.941 17.382 rebuild_ks_matrix 110 8.3 0.000 0.000 11.743 11.791 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.742 11.790 ot_mini 99 10.5 0.001 0.001 10.925 10.969 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.475 10.518 multiply_cannon_multrec 8220 15.4 3.240 4.515 7.913 8.880 mp_waitall_1 103326 16.6 6.621 8.459 6.621 8.459 init_scf_loop 11 6.9 0.000 0.000 8.202 8.203 qs_ot_get_derivative 99 11.5 0.001 0.001 7.021 7.057 prepare_preconditioner 11 7.9 0.000 0.000 6.480 6.483 make_preconditioner 11 8.9 0.000 0.000 6.480 6.483 sum_up_and_integrate 110 10.3 0.080 0.081 6.339 6.355 integrate_v_rspace 110 11.3 0.003 0.003 6.259 6.273 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.044 6.121 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.772 6.006 calculate_rho_elec 110 8.6 0.115 0.115 5.772 6.005 init_scf_run 11 5.9 0.000 0.001 5.812 5.812 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.811 5.811 dbcsr_mm_accdrv_process 17442 15.9 3.116 4.327 4.543 5.503 qs_ot_get_p 110 10.4 0.001 0.001 5.451 5.494 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.221 4.866 make_m2s 4110 13.4 0.038 0.040 4.408 4.755 make_images 4110 14.4 0.638 0.689 4.278 4.624 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.924 3.929 ot_diis_step 99 11.5 0.012 0.012 3.873 3.874 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.760 3.814 apply_single 110 13.6 0.000 0.000 3.760 3.814 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.599 3.599 grid_integrate_task_list 110 12.3 3.356 3.495 3.356 3.495 pw_transfer 1331 11.6 0.065 0.069 3.400 3.408 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.293 3.303 cp_fm_cholesky_invert 11 10.9 3.218 3.225 3.218 3.225 calculate_dm_sparse 110 9.5 0.001 0.001 3.010 3.079 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.047 3.048 cp_fm_redistribute_end 48 14.0 0.779 3.020 0.784 3.020 multiply_cannon_sync_h2d 8220 15.4 2.902 3.010 2.902 3.010 cp_fm_diag_elpa_base 48 14.0 2.052 2.818 2.228 2.980 calculate_first_density_matrix 1 7.0 0.000 0.000 2.928 2.962 make_images_data 4110 15.4 0.038 0.043 2.479 2.959 density_rs2pw 110 9.6 0.004 0.004 2.770 2.926 fft_wrap_pw1pw2_140 451 13.1 0.212 0.219 2.800 2.812 hybrid_alltoall_any 4261 16.3 0.201 0.880 2.379 2.804 wfi_extrapolate 11 7.9 0.001 0.001 2.762 2.762 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.736 2.737 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.679 2.679 fft3d_ps 1111 14.6 1.123 1.151 2.550 2.565 grid_collocate_task_list 110 9.6 2.329 2.468 2.329 2.468 rs_pw_transfer 902 11.9 0.010 0.010 2.270 2.440 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.351 2.367 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.088 2.111 mp_alltoall_d11v 2046 13.8 1.828 2.054 1.828 2.054 potential_pw2rs 110 12.3 0.015 0.015 2.008 2.014 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.767 1.995 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.942 1.984 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.911 1.927 cp_fm_cholesky_decompose 22 10.9 1.784 1.813 1.784 1.813 mp_allgather_i34 2055 14.4 0.617 1.772 0.617 1.772 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.521 1.634 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.615 1.621 dbcsr_complete_redistribute 325 12.2 0.557 0.584 1.515 1.601 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 1.043 1.589 jit_kernel_multiply 7 15.8 1.120 1.433 1.120 1.433 qs_create_task_list 11 7.9 0.000 0.001 1.234 1.331 generate_qs_task_list 11 8.9 0.379 0.446 1.234 1.331 mp_waitany 9240 13.8 1.085 1.280 1.085 1.280 mp_alltoall_z22v 1111 16.6 1.193 1.210 1.193 1.210 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.176 1.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.399000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=784.181818, yerr=12.517756 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 1.359122E+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 0.022 0.042 86.860 86.860 qs_mol_dyn_low 1 2.0 0.003 0.004 86.536 86.545 qs_forces 11 3.9 0.002 0.003 86.460 86.461 qs_energies 11 4.9 0.001 0.001 82.414 82.422 scf_env_do_scf 11 5.9 0.001 0.001 71.398 71.398 velocity_verlet 10 3.0 0.002 0.003 55.805 55.812 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.618 42.620 dbcsr_multiply_generic 2055 12.4 0.120 0.122 29.520 29.603 init_scf_loop 11 6.9 0.000 0.000 28.698 28.700 prepare_preconditioner 11 7.9 0.000 0.000 26.739 26.745 make_preconditioner 11 8.9 0.000 0.000 26.739 26.745 qs_scf_new_mos 99 7.5 0.001 0.001 26.308 26.364 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.307 26.363 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.028 26.203 ot_scf_mini 99 9.5 0.002 0.002 24.527 24.573 multiply_cannon 2055 13.4 0.351 0.386 22.269 23.114 multiply_cannon_loop 2055 14.4 0.340 0.344 20.459 20.810 cp_fm_upper_to_full 70 14.2 12.497 17.911 12.497 17.911 ot_mini 99 10.5 0.001 0.001 13.666 13.705 rebuild_ks_matrix 110 8.3 0.001 0.001 13.094 13.150 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.093 13.150 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.909 11.962 dbcsr_complete_redistribute 325 12.2 1.018 1.046 7.361 10.475 multiply_cannon_multrec 8220 15.4 4.357 4.539 10.047 10.311 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.298 9.409 qs_ot_get_derivative 99 11.5 0.001 0.001 9.146 9.188 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.696 8.775 mp_waitall_1 84994 16.7 7.684 8.662 7.684 8.662 mp_alltoall_i22 605 13.7 5.350 8.462 5.350 8.462 init_scf_run 11 5.9 0.000 0.001 6.744 6.745 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.744 6.744 sum_up_and_integrate 110 10.3 0.150 0.153 6.630 6.643 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.454 6.496 calculate_rho_elec 110 8.6 0.227 0.227 6.454 6.495 integrate_v_rspace 110 11.3 0.004 0.004 6.479 6.494 make_m2s 4110 13.4 0.043 0.044 5.345 5.822 cp_fm_cholesky_invert 11 10.9 5.810 5.814 5.810 5.814 dbcsr_mm_accdrv_process 11614 15.7 3.347 3.666 5.548 5.798 qs_ot_get_p 110 10.4 0.001 0.001 5.669 5.710 make_images 4110 14.4 0.880 0.933 5.155 5.632 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.610 5.099 apply_single 110 13.6 0.000 0.000 4.610 5.099 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.833 4.984 ot_diis_step 99 11.5 0.015 0.016 4.494 4.494 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.084 4.092 multiply_cannon_sync_h2d 8220 15.4 3.945 3.952 3.945 3.952 grid_integrate_task_list 110 12.3 3.655 3.712 3.655 3.712 pw_transfer 1331 11.6 0.074 0.074 3.687 3.693 calculate_dm_sparse 110 9.5 0.001 0.001 3.666 3.691 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.644 3.645 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.638 3.640 hybrid_alltoall_any 4261 16.3 0.257 0.556 2.870 3.597 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.571 3.577 make_images_data 4110 15.4 0.042 0.045 2.869 3.517 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.989 3.450 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.379 3.382 wfi_extrapolate 11 7.9 0.001 0.001 3.357 3.357 calculate_first_density_matrix 1 7.0 0.000 0.000 3.271 3.281 fft_wrap_pw1pw2_140 451 13.1 0.215 0.219 3.082 3.087 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.038 3.038 cp_fm_diag_elpa_base 48 14.0 2.512 2.702 3.036 3.036 density_rs2pw 110 9.6 0.004 0.004 2.952 2.964 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.825 2.835 fft3d_ps 1111 14.6 1.269 1.277 2.780 2.787 grid_collocate_task_list 110 9.6 2.625 2.645 2.625 2.645 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.380 2.404 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.197 2.226 cp_fm_cholesky_decompose 22 10.9 2.202 2.225 2.202 2.225 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.177 2.224 jit_kernel_multiply 10 15.2 2.001 2.205 2.001 2.205 rs_pw_transfer 902 11.9 0.010 0.010 2.168 2.197 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.090 2.152 mp_alltoall_d11v 2046 13.8 2.104 2.140 2.104 2.140 potential_pw2rs 110 12.3 0.021 0.021 2.065 2.068 qs_create_task_list 11 7.9 0.001 0.002 1.916 1.960 generate_qs_task_list 11 8.9 0.738 0.793 1.916 1.960 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.830 1.868 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.798 1.802 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.860000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.181818, yerr=56.679030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 631.767040E+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 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 56898. MP_Allreduce 11228 786. MP_Sync 170 MP_Alltoall 2226 2118249. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.033 207.672 207.672 qs_mol_dyn_low 1 2.0 0.003 0.005 207.261 207.275 qs_forces 11 3.9 0.003 0.004 206.645 206.646 qs_energies 11 4.9 0.001 0.001 201.129 201.143 scf_env_do_scf 11 5.9 0.001 0.001 183.380 183.384 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.475 162.477 dbcsr_multiply_generic 2507 12.6 0.178 0.182 126.556 127.319 velocity_verlet 10 3.0 0.001 0.002 124.113 124.120 qs_scf_new_mos 117 7.6 0.001 0.001 123.484 123.800 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.483 123.799 ot_scf_mini 117 9.6 0.003 0.003 116.858 117.126 multiply_cannon 2507 13.6 0.237 0.247 102.329 104.350 multiply_cannon_loop 2507 14.6 2.131 2.215 100.057 101.483 ot_mini 117 10.6 0.001 0.001 66.977 67.269 multiply_cannon_multrec 60168 15.6 33.010 35.279 41.725 43.529 qs_ot_get_derivative 117 11.6 0.001 0.001 42.011 42.268 rebuild_ks_matrix 128 8.3 0.001 0.001 33.380 33.606 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.379 33.606 mp_waitall_1 267128 16.5 29.589 32.671 29.589 32.671 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.034 30.261 multiply_cannon_sync_h2d 60168 15.6 27.137 29.004 27.137 29.004 qs_ot_get_p 128 10.4 0.001 0.001 27.878 28.217 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.266 25.360 apply_single 128 13.6 0.001 0.001 24.266 25.360 ot_diis_step 117 11.6 0.008 0.008 24.574 24.576 qs_ot_p2m_diag 83 11.4 0.077 0.092 21.019 21.124 init_scf_loop 11 6.9 0.000 0.000 20.823 20.825 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.007 20.214 multiply_cannon_metrocomm3 60168 15.6 0.114 0.120 16.411 19.378 cp_dbcsr_syevd 83 12.4 0.004 0.005 18.312 18.313 prepare_preconditioner 11 7.9 0.000 0.000 16.215 16.280 make_preconditioner 11 8.9 0.000 0.000 16.215 16.280 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.447 15.624 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.307 15.312 cp_fm_redistribute_end 83 14.4 12.097 15.226 12.110 15.231 cp_fm_diag_elpa_base 83 14.4 3.075 14.859 3.108 14.963 make_m2s 5014 13.6 0.104 0.114 13.867 14.212 sum_up_and_integrate 128 10.3 0.089 0.108 14.095 14.111 make_images 5014 14.6 0.400 0.420 13.685 14.045 integrate_v_rspace 128 11.3 0.003 0.004 14.005 14.027 init_scf_run 11 5.9 0.000 0.001 13.500 13.501 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.500 13.500 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.798 12.883 calculate_rho_elec 128 8.7 0.045 0.063 12.797 12.883 mp_sum_l 7870 13.0 9.101 10.593 9.101 10.593 cp_fm_cholesky_invert 11 10.9 9.272 9.280 9.272 9.280 wfi_extrapolate 11 7.9 0.001 0.001 9.170 9.170 calculate_dm_sparse 128 9.5 0.001 0.001 8.686 8.769 dbcsr_mm_accdrv_process 124484 16.2 3.311 3.451 8.283 8.690 multiply_cannon_metrocomm1 60168 15.6 0.088 0.092 6.551 8.184 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.033 8.182 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.937 8.062 make_images_data 5014 15.6 0.067 0.073 6.775 7.729 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.516 7.523 grid_integrate_task_list 128 12.3 7.109 7.516 7.109 7.516 density_rs2pw 128 9.7 0.006 0.007 6.594 7.244 pw_transfer 1547 11.6 0.075 0.107 6.935 7.222 hybrid_alltoall_any 5200 16.5 0.291 2.267 5.901 7.114 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.731 6.996 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.615 6.700 rs_pw_transfer 1046 11.9 0.016 0.019 5.842 6.503 fft_wrap_pw1pw2_140 523 13.2 0.444 0.507 5.704 5.897 fft3d_ps 1291 14.7 2.094 2.574 5.522 5.734 mp_alltoall_d11v 2415 14.1 4.248 5.514 4.248 5.514 grid_collocate_task_list 128 9.7 4.728 5.059 4.728 5.059 mp_sum_d 4455 12.2 3.755 4.824 3.755 4.824 cp_fm_cholesky_decompose 22 10.9 4.735 4.749 4.735 4.749 potential_pw2rs 128 12.3 0.009 0.010 4.568 4.594 calculate_first_density_matrix 1 7.0 0.000 0.000 4.171 4.179 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.672000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.090909, yerr=7.716035 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 827.944960E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56904. MP_Allreduce 11307 944. MP_Sync 170 MP_Alltoall 1983 5517762. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_comm_split 83 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.083 193.452 193.468 qs_mol_dyn_low 1 2.0 0.003 0.004 192.551 193.062 qs_forces 11 3.9 0.003 0.004 192.451 192.452 qs_energies 11 4.9 0.001 0.001 185.719 185.731 scf_env_do_scf 11 5.9 0.001 0.001 168.804 168.814 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 135.349 135.352 velocity_verlet 10 3.0 0.001 0.002 121.473 121.475 dbcsr_multiply_generic 2527 12.6 0.187 0.196 99.229 100.492 qs_scf_new_mos 118 7.6 0.001 0.001 96.228 96.642 qs_scf_loop_do_ot 118 8.6 0.001 0.001 96.227 96.642 ot_scf_mini 118 9.6 0.004 0.004 91.373 91.760 multiply_cannon 2527 13.6 0.484 0.542 78.751 83.336 multiply_cannon_loop 2527 14.6 1.268 1.311 75.321 77.782 ot_mini 118 10.6 0.001 0.001 50.661 51.125 mp_waitall_1 216438 16.6 25.276 39.199 25.276 39.199 multiply_cannon_multrec 30324 15.6 22.063 25.981 31.923 36.346 rebuild_ks_matrix 129 8.3 0.001 0.001 33.076 33.608 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 33.075 33.608 init_scf_loop 11 6.9 0.000 0.000 33.355 33.356 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.838 30.320 prepare_preconditioner 11 7.9 0.000 0.000 28.989 29.041 make_preconditioner 11 8.9 0.000 0.000 28.989 29.041 qs_ot_get_derivative 118 11.6 0.002 0.003 28.409 28.788 multiply_cannon_metrocomm3 30324 15.6 0.095 0.099 16.187 28.664 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.677 28.206 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 22.269 23.477 apply_single 129 13.6 0.001 0.001 22.269 23.476 qs_ot_get_p 129 10.4 0.001 0.001 22.156 22.713 ot_diis_step 118 11.6 0.015 0.015 22.077 22.079 multiply_cannon_sync_h2d 30324 15.6 19.341 21.878 19.341 21.878 qs_ot_p2m_diag 83 11.4 0.188 0.216 17.272 17.310 cp_fm_cholesky_invert 11 10.9 17.046 17.059 17.046 17.059 make_m2s 5054 13.6 0.091 0.096 14.649 16.335 make_images 5054 14.6 1.164 1.356 14.438 16.125 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.108 16.109 sum_up_and_integrate 129 10.3 0.117 0.134 14.427 14.457 integrate_v_rspace 129 11.3 0.003 0.004 14.310 14.344 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.122 13.151 calculate_rho_elec 129 8.7 0.088 0.106 13.121 13.150 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.814 12.827 cp_fm_redistribute_end 83 14.4 7.481 12.747 7.490 12.748 cp_fm_diag_elpa_base 83 14.4 5.023 12.242 5.236 12.592 init_scf_run 11 5.9 0.000 0.001 12.081 12.083 scf_env_initial_rho_setup 11 6.9 0.006 0.021 12.081 12.082 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.045 11.361 make_images_data 5054 15.6 0.066 0.073 8.953 10.861 multiply_cannon_metrocomm4 27797 15.6 0.094 0.108 3.820 10.809 mp_irecv_dv 70031 16.3 3.626 10.432 3.626 10.432 hybrid_alltoall_any 5240 16.5 0.343 1.511 7.846 10.138 dbcsr_mm_accdrv_process 62734 16.2 4.640 5.607 9.317 10.015 wfi_extrapolate 11 7.9 0.001 0.001 8.448 8.448 pw_transfer 1559 11.6 0.086 0.099 7.770 7.832 grid_integrate_task_list 129 12.3 7.206 7.702 7.206 7.702 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.545 7.600 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.561 7.375 cp_fm_cholesky_decompose 22 10.9 7.081 7.190 7.081 7.190 density_rs2pw 129 9.7 0.006 0.007 6.771 7.101 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.689 6.696 calculate_dm_sparse 129 9.5 0.001 0.001 6.538 6.696 fft_wrap_pw1pw2_140 527 13.2 0.471 0.522 6.563 6.618 rs_pw_transfer 1054 12.0 0.014 0.017 5.630 6.009 mp_sum_l 7930 13.1 4.055 5.970 4.055 5.970 fft3d_ps 1301 14.7 2.799 2.953 5.906 5.950 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.780 5.921 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.427 5.496 grid_collocate_task_list 129 9.7 4.943 5.324 4.943 5.324 mp_allgather_i34 2527 14.6 1.988 5.253 1.988 5.253 mp_alltoall_d11v 2423 14.1 4.595 5.233 4.595 5.233 potential_pw2rs 129 12.3 0.015 0.018 4.819 4.840 mp_sum_d 4489 12.2 2.751 4.099 2.751 4.099 dbcsr_complete_redistribute 395 12.7 0.766 0.844 3.142 3.997 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.468000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.272727, yerr=2.299838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 943.669248E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.084 0.180 180.896 180.898 qs_mol_dyn_low 1 2.0 0.003 0.004 180.266 180.281 qs_forces 11 3.9 0.003 0.007 180.151 180.154 qs_energies 11 4.9 0.002 0.007 173.582 173.590 scf_env_do_scf 11 5.9 0.001 0.002 157.150 157.155 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 120.821 120.822 velocity_verlet 10 3.0 0.002 0.002 115.313 115.316 dbcsr_multiply_generic 2507 12.6 0.182 0.188 83.576 84.574 qs_scf_new_mos 117 7.6 0.001 0.001 83.812 84.156 qs_scf_loop_do_ot 117 8.6 0.001 0.001 83.811 84.155 ot_scf_mini 117 9.6 0.004 0.005 79.638 80.034 multiply_cannon 2507 13.6 0.500 0.525 63.101 68.030 multiply_cannon_loop 2507 14.6 0.858 0.885 59.727 62.020 ot_mini 117 10.6 0.001 0.001 43.171 43.577 init_scf_loop 11 6.9 0.001 0.003 36.227 36.231 mp_waitall_1 170520 16.6 26.144 35.928 26.144 35.928 prepare_preconditioner 11 7.9 0.000 0.000 32.132 32.175 make_preconditioner 11 8.9 0.000 0.002 32.132 32.175 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.721 31.175 rebuild_ks_matrix 128 8.3 0.001 0.001 30.500 30.934 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.499 30.933 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.529 27.934 multiply_cannon_metrocomm3 20056 15.6 0.060 0.064 15.663 25.318 multiply_cannon_multrec 20056 15.6 13.441 16.250 22.537 25.302 qs_ot_get_derivative 117 11.6 0.001 0.002 23.372 23.769 qs_ot_get_p 128 10.4 0.001 0.002 21.601 22.062 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.814 21.030 apply_single 128 13.6 0.001 0.001 19.814 21.030 ot_diis_step 117 11.6 0.018 0.019 19.685 19.688 qs_ot_p2m_diag 83 11.4 0.266 0.273 17.175 17.187 make_m2s 5014 13.6 0.081 0.084 15.321 16.457 make_images 5014 14.6 1.176 1.267 15.088 16.223 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.098 16.099 multiply_cannon_sync_h2d 20056 15.6 14.156 15.820 14.156 15.820 cp_fm_cholesky_invert 11 10.9 15.097 15.107 15.097 15.107 sum_up_and_integrate 128 10.3 0.133 0.145 14.309 14.337 integrate_v_rspace 128 11.3 0.003 0.004 14.176 14.203 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.201 13.247 calculate_rho_elec 128 8.7 0.132 0.147 13.200 13.246 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.736 12.744 cp_fm_redistribute_end 83 14.4 4.813 12.647 4.834 12.655 cp_fm_diag_elpa_base 83 14.4 7.373 12.005 7.790 12.499 init_scf_run 11 5.9 0.000 0.001 11.335 11.336 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.335 11.336 make_images_data 5014 15.6 0.062 0.069 9.548 11.112 hybrid_alltoall_any 5200 16.5 0.430 1.969 8.173 10.368 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.217 9.481 multiply_cannon_metrocomm4 17549 15.6 0.061 0.073 3.464 9.159 mp_irecv_dv 50230 16.2 3.341 8.905 3.341 8.905 dbcsr_mm_accdrv_process 41502 16.2 4.590 5.887 8.562 8.836 pw_transfer 1547 11.6 0.085 0.105 7.905 8.013 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.681 7.794 cp_fm_cholesky_decompose 22 10.9 7.745 7.775 7.745 7.775 grid_integrate_task_list 128 12.3 7.271 7.617 7.271 7.617 wfi_extrapolate 11 7.9 0.001 0.001 7.533 7.534 cp_fm_upper_to_full 105 14.5 5.857 7.529 5.857 7.529 density_rs2pw 128 9.7 0.006 0.006 6.640 6.979 fft_wrap_pw1pw2_140 523 13.2 0.477 0.530 6.659 6.785 dbcsr_complete_redistribute 395 12.7 1.171 1.197 4.759 6.564 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.093 6.104 calculate_dm_sparse 128 9.5 0.001 0.002 5.977 6.059 fft3d_ps 1291 14.7 2.696 2.896 5.951 6.003 rs_pw_transfer 1046 11.9 0.014 0.015 5.274 5.609 grid_collocate_task_list 128 9.7 5.080 5.410 5.080 5.410 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.728 5.352 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.177 5.342 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.534 5.335 mp_allgather_i34 2507 14.6 1.896 5.201 1.896 5.201 mp_alltoall_d11v 2415 14.1 4.418 5.181 4.418 5.181 mp_sum_l 7870 13.0 3.394 4.950 3.394 4.950 potential_pw2rs 128 12.3 0.020 0.022 4.683 4.700 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.391 4.160 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.095 4.124 mp_alltoall_i22 716 14.1 2.015 3.957 2.015 3.957 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.787 3.788 calculate_first_density_matrix 1 7.0 0.001 0.003 3.623 3.627 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.898000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=894.818182, yerr=10.768795 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/18/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 4.353788E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.138098E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.051 195.354 195.355 qs_mol_dyn_low 1 2.0 0.003 0.004 194.932 194.947 qs_forces 11 3.9 0.003 0.003 194.811 194.819 qs_energies 11 4.9 0.004 0.013 187.681 187.688 scf_env_do_scf 11 5.9 0.001 0.002 169.917 169.934 velocity_verlet 10 3.0 0.002 0.002 129.262 129.266 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 120.888 120.889 qs_scf_new_mos 117 7.6 0.001 0.001 84.209 84.531 qs_scf_loop_do_ot 117 8.6 0.001 0.001 84.208 84.530 dbcsr_multiply_generic 2507 12.6 0.212 0.295 82.205 82.854 ot_scf_mini 117 9.6 0.004 0.004 79.600 79.887 multiply_cannon 2507 13.6 0.551 0.585 56.033 58.352 multiply_cannon_loop 2507 14.6 1.188 1.217 51.985 53.663 init_scf_loop 11 6.9 0.001 0.002 48.886 48.887 prepare_preconditioner 11 7.9 0.000 0.000 44.746 44.780 make_preconditioner 11 8.9 0.000 0.003 44.746 44.780 ot_mini 117 10.6 0.001 0.001 43.762 44.035 make_full_inverse_cholesky 11 9.9 0.000 0.000 38.160 43.256 multiply_cannon_multrec 30084 15.6 14.108 19.298 26.127 30.638 rebuild_ks_matrix 128 8.3 0.001 0.001 29.750 30.004 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.750 30.004 mp_waitall_1 147882 16.7 18.693 28.835 18.693 28.835 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.910 27.129 qs_ot_get_derivative 117 11.6 0.002 0.002 23.875 24.166 make_m2s 5014 13.6 0.096 0.100 21.214 22.205 qs_ot_get_p 128 10.4 0.001 0.001 21.682 21.969 make_images 5014 14.6 1.957 2.290 20.907 21.897 ot_diis_step 117 11.6 0.018 0.019 19.718 19.720 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.124 19.587 apply_single 128 13.6 0.001 0.001 19.123 19.587 cp_fm_cholesky_invert 11 10.9 17.575 17.589 17.575 17.589 qs_ot_p2m_diag 83 11.4 0.343 0.390 17.341 17.396 cp_fm_upper_to_full 105 14.7 11.234 16.681 11.234 16.681 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.010 16.013 multiply_cannon_metrocomm3 30084 15.6 0.047 0.050 6.860 15.826 sum_up_and_integrate 128 10.3 0.140 0.154 14.491 14.523 integrate_v_rspace 128 11.3 0.003 0.004 14.351 14.388 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.656 13.712 calculate_rho_elec 128 8.7 0.175 0.190 13.656 13.711 dbcsr_complete_redistribute 395 12.7 1.501 1.613 9.585 13.411 make_images_data 5014 15.6 0.065 0.069 11.448 13.074 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.600 12.606 cp_fm_redistribute_end 83 14.4 2.205 12.511 2.225 12.516 multiply_cannon_sync_h2d 30084 15.6 11.695 12.377 11.695 12.377 cp_fm_diag_elpa_base 83 14.4 9.629 11.840 10.246 12.320 dbcsr_mm_accdrv_process 62264 16.2 7.387 8.481 11.600 12.096 copy_fm_to_dbcsr 209 11.7 0.002 0.003 8.077 11.882 hybrid_alltoall_any 5200 16.5 0.525 2.209 10.079 11.830 init_scf_run 11 5.9 0.000 0.001 11.723 11.727 scf_env_initial_rho_setup 11 6.9 0.004 0.008 11.723 11.726 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.562 10.299 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.012 10.224 mp_alltoall_i22 716 14.1 5.774 9.636 5.774 9.636 pw_transfer 1547 11.6 0.085 0.099 8.325 8.395 cp_fm_cholesky_decompose 22 10.9 8.246 8.330 8.246 8.330 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.100 8.174 wfi_extrapolate 11 7.9 0.001 0.001 7.908 7.908 grid_integrate_task_list 128 12.3 7.478 7.898 7.478 7.898 fft_wrap_pw1pw2_140 523 13.2 0.480 0.489 7.058 7.158 density_rs2pw 128 9.7 0.006 0.006 6.713 6.986 multiply_cannon_metrocomm4 25070 15.6 0.074 0.083 2.738 6.728 mp_irecv_dv 76098 16.2 2.595 6.472 2.595 6.472 calculate_dm_sparse 128 9.5 0.001 0.001 6.354 6.458 fft3d_ps 1291 14.7 2.797 2.861 6.333 6.387 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.249 6.280 mp_alltoall_d11v 2415 14.1 5.473 6.121 5.473 6.121 grid_collocate_task_list 128 9.7 5.210 5.624 5.210 5.624 rs_pw_transfer 1046 11.9 0.013 0.015 5.050 5.340 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 5.050 5.125 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.591 4.672 potential_pw2rs 128 12.3 0.022 0.023 4.613 4.639 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.475 4.476 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.411 4.469 mp_sum_l 7870 13.0 3.005 4.049 3.005 4.049 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=195.355000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1067.909091, yerr=21.351834 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/19/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 5.865089E+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 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.469141E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+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 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58209. MP_Allreduce 11002 1175. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.037 172.196 172.197 qs_mol_dyn_low 1 2.0 0.003 0.004 171.784 171.797 qs_forces 11 3.9 0.003 0.003 171.676 171.681 qs_energies 11 4.9 0.001 0.001 164.358 164.367 scf_env_do_scf 11 5.9 0.001 0.001 146.512 146.523 velocity_verlet 10 3.0 0.002 0.002 112.406 112.410 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 110.436 110.437 dbcsr_multiply_generic 2507 12.6 0.183 0.189 74.830 75.385 qs_scf_new_mos 117 7.6 0.001 0.001 75.159 75.243 qs_scf_loop_do_ot 117 8.6 0.001 0.001 75.158 75.242 ot_scf_mini 117 9.6 0.004 0.004 70.736 70.807 multiply_cannon 2507 13.6 0.590 0.618 54.961 59.709 multiply_cannon_loop 2507 14.6 0.447 0.459 50.097 51.082 ot_mini 117 10.6 0.001 0.001 39.454 39.518 init_scf_loop 11 6.9 0.000 0.000 35.922 35.924 mp_waitall_1 125778 16.7 25.673 33.263 25.673 33.263 prepare_preconditioner 11 7.9 0.000 0.000 32.041 32.064 make_preconditioner 11 8.9 0.000 0.000 32.041 32.064 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.857 30.121 rebuild_ks_matrix 128 8.3 0.001 0.001 28.378 28.456 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 28.377 28.456 qs_ks_update_qs_env 128 7.6 0.001 0.001 25.896 25.968 multiply_cannon_multrec 10028 15.6 10.432 14.500 18.256 21.178 ot_diis_step 117 11.6 0.020 0.024 19.814 19.814 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.371 19.679 apply_single 128 13.6 0.001 0.001 19.371 19.678 qs_ot_get_derivative 117 11.6 0.002 0.002 19.570 19.645 multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 12.127 19.340 make_m2s 5014 13.6 0.067 0.071 16.247 18.745 make_images 5014 14.6 2.328 2.695 15.941 18.440 qs_ot_get_p 128 10.4 0.001 0.001 18.297 18.381 cp_fm_cholesky_invert 11 10.9 18.277 18.282 18.277 18.282 qs_ot_p2m_diag 83 11.4 0.496 0.502 14.543 14.561 sum_up_and_integrate 128 10.3 0.182 0.193 13.963 14.012 integrate_v_rspace 128 11.3 0.004 0.004 13.781 13.837 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.413 13.414 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.970 13.012 calculate_rho_elec 128 8.7 0.258 0.269 12.969 13.011 make_images_data 5014 15.6 0.053 0.060 9.899 12.609 multiply_cannon_sync_h2d 10028 15.6 11.625 12.241 11.625 12.241 hybrid_alltoall_any 5200 16.5 0.810 3.827 9.687 11.874 init_scf_run 11 5.9 0.000 0.001 10.996 10.996 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.996 10.996 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.392 10.401 cp_fm_diag_elpa_base 83 14.4 10.148 10.228 10.388 10.398 cp_fm_cholesky_decompose 22 10.9 8.070 8.242 8.070 8.242 dbcsr_mm_accdrv_process 20762 16.1 2.491 3.218 7.451 8.149 grid_integrate_task_list 128 12.3 7.785 8.116 7.785 8.116 qs_ot_get_derivative_diag 77 12.4 0.003 0.003 7.884 7.936 mp_allgather_i34 2507 14.6 3.066 7.842 3.066 7.842 pw_transfer 1547 11.6 0.083 0.091 7.522 7.538 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.302 7.324 multiply_cannon_metrocomm1 10028 15.6 0.029 0.029 4.377 7.300 wfi_extrapolate 11 7.9 0.001 0.001 7.296 7.296 calculate_dm_sparse 128 9.5 0.001 0.001 6.683 6.791 fft_wrap_pw1pw2_140 523 13.2 0.501 0.522 6.410 6.436 density_rs2pw 128 9.7 0.005 0.006 5.826 6.027 grid_collocate_task_list 128 9.7 5.488 5.926 5.488 5.926 dbcsr_complete_redistribute 395 12.7 2.143 2.235 5.245 5.679 fft3d_ps 1291 14.7 2.728 2.802 5.461 5.487 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.338 5.348 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 5.267 5.268 mp_alltoall_d11v 2415 14.1 4.613 5.102 4.613 5.102 rs_pw_transfer 1046 11.9 0.013 0.013 4.140 4.358 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.258 4.292 potential_pw2rs 128 12.3 0.026 0.027 4.039 4.053 multiply_cannon_metrocomm4 7521 15.6 0.024 0.026 1.840 3.922 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.559 3.894 mp_irecv_dv 28860 15.9 1.801 3.839 1.801 3.839 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.466 3.814 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.697 3.735 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.516 3.654 calculate_first_density_matrix 1 7.0 0.000 0.000 3.504 3.506 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.434 3.456 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.197000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1381.818182, yerr=35.649348 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.129201E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3955 59820. MP_Allreduce 10885 1518. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.056 289.664 289.664 qs_mol_dyn_low 1 2.0 0.003 0.004 289.023 289.036 qs_forces 11 3.9 0.003 0.004 288.931 288.936 qs_energies 11 4.9 0.001 0.001 280.253 280.270 scf_env_do_scf 11 5.9 0.001 0.001 257.589 257.609 velocity_verlet 10 3.0 0.002 0.002 208.226 208.234 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.598 133.600 init_scf_loop 11 6.9 0.000 0.000 123.731 123.734 prepare_preconditioner 11 7.9 0.000 0.000 119.032 119.059 make_preconditioner 11 8.9 0.000 0.000 119.032 119.059 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.857 116.151 qs_scf_new_mos 116 7.6 0.001 0.001 91.966 92.132 qs_scf_loop_do_ot 116 8.6 0.001 0.001 91.965 92.131 ot_scf_mini 116 9.6 0.004 0.004 87.184 87.288 dbcsr_multiply_generic 2485 12.5 0.212 0.217 84.825 85.418 cp_fm_upper_to_full 104 14.8 52.424 74.470 52.424 74.470 multiply_cannon 2485 13.5 0.709 0.742 59.936 60.664 multiply_cannon_loop 2485 14.5 0.466 0.476 56.166 57.499 ot_mini 116 10.6 0.001 0.001 45.061 45.192 dbcsr_complete_redistribute 393 12.7 3.996 4.034 28.868 41.897 copy_fm_to_dbcsr 208 11.6 0.002 0.002 25.463 38.433 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.130 35.889 cp_fm_cholesky_invert 11 10.9 34.068 34.074 34.068 34.074 mp_alltoall_i22 712 14.1 20.972 33.670 20.972 33.670 rebuild_ks_matrix 127 8.3 0.001 0.001 33.410 33.545 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 33.409 33.544 mp_waitall_1 102768 16.8 28.894 32.639 28.894 32.639 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.125 31.257 qs_ot_get_p 127 10.4 0.001 0.001 26.422 26.615 qs_ot_get_derivative 116 11.6 0.002 0.002 24.590 24.691 qs_ot_p2m_diag 82 11.4 0.868 0.873 22.265 22.297 make_m2s 4970 13.5 0.075 0.079 19.912 20.902 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 19.561 20.620 cp_dbcsr_syevd 82 12.4 0.005 0.006 20.547 20.549 make_images 4970 14.5 3.748 3.851 19.437 20.432 ot_diis_step 116 11.6 0.022 0.023 20.414 20.417 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.680 19.898 apply_single 127 13.6 0.001 0.001 19.680 19.897 multiply_cannon_multrec 9940 15.5 10.469 12.308 18.269 18.404 cp_fm_diag_elpa 82 13.4 0.000 0.000 17.335 17.337 cp_fm_diag_elpa_base 82 14.4 13.029 14.542 17.331 17.332 sum_up_and_integrate 127 10.3 0.319 0.321 15.582 15.678 multiply_cannon_sync_h2d 9940 15.5 15.533 15.545 15.533 15.545 integrate_v_rspace 127 11.3 0.004 0.004 15.262 15.358 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.797 14.817 calculate_rho_elec 127 8.7 0.479 0.480 14.796 14.816 init_scf_run 11 5.9 0.000 0.001 12.659 12.660 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.659 12.659 hybrid_alltoall_any 5155 16.4 1.292 3.007 10.653 12.507 make_images_data 4970 15.5 0.060 0.064 10.556 12.373 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.518 9.596 dbcsr_mm_accdrv_process 20590 16.0 3.828 5.670 7.565 9.480 cp_fm_cholesky_decompose 22 10.9 9.048 9.105 9.048 9.105 wfi_extrapolate 11 7.9 0.001 0.001 8.852 8.853 grid_integrate_task_list 127 12.3 8.483 8.647 8.483 8.647 pw_transfer 1535 11.6 0.090 0.091 8.191 8.199 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.000 8.002 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 7.958 7.964 mp_alltoall_d11v 2401 14.1 6.962 7.112 6.962 7.112 calculate_dm_sparse 127 9.5 0.001 0.001 6.992 7.079 fft_wrap_pw1pw2_140 519 13.2 0.538 0.550 7.045 7.059 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.789 6.890 grid_collocate_task_list 127 9.7 6.289 6.327 6.289 6.327 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.077 6.190 fft3d_ps 1281 14.7 2.751 2.777 6.007 6.021 density_rs2pw 127 9.7 0.005 0.005 5.924 5.960 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.664000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2799.181818, yerr=182.691403 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 1.261773E+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 31370905. 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 0.024 0.072 85.660 85.662 qs_energies 1 2.0 0.000 0.000 84.898 84.908 ls_scf 1 3.0 0.002 0.015 83.984 83.992 dbcsr_multiply_generic 111 6.7 0.015 0.015 73.039 73.206 multiply_cannon 111 7.7 0.017 0.020 56.106 57.270 multiply_cannon_loop 111 8.7 0.210 0.227 52.670 53.870 ls_scf_main 1 4.0 0.000 0.002 52.463 52.464 density_matrix_trs4 2 5.0 0.002 0.003 46.906 47.003 ls_scf_init_scf 1 4.0 0.000 0.001 28.431 28.432 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.354 27.408 mp_waitall_1 11031 10.9 22.857 25.709 22.857 25.709 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.198 25.224 multiply_cannon_multrec 2664 9.7 8.176 8.985 15.484 17.281 multiply_cannon_sync_h2d 2664 9.7 13.635 15.348 13.635 15.348 make_m2s 222 7.7 0.008 0.011 13.256 13.702 make_images 222 8.7 0.098 0.109 13.234 13.680 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.875 13.020 make_images_data 222 9.7 0.004 0.005 7.820 8.392 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.488 8.273 hybrid_alltoall_any 227 10.6 0.214 1.830 6.721 8.152 dbcsr_mm_accdrv_process 4760 10.4 0.515 0.620 6.927 7.954 dbcsr_mm_accdrv_process_sort 4760 11.4 6.210 7.134 6.210 7.134 calculate_norms 4752 9.8 5.525 6.194 5.525 6.194 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.180 5.365 mp_sum_l 807 5.4 3.163 4.677 3.163 4.677 make_images_sizes 222 9.7 0.000 0.000 0.718 3.834 mp_alltoall_i44 222 10.7 0.718 3.833 0.718 3.833 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.325 3.534 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.049 3.508 mp_irecv_dv 6231 10.9 2.031 3.480 2.031 3.480 arnoldi_extremal 4 6.8 0.000 0.000 3.275 3.315 arnoldi_normal_ev 4 7.8 0.001 0.002 3.275 3.315 build_subspace 16 8.4 0.009 0.012 3.174 3.176 ls_scf_post 1 4.0 0.000 0.001 3.088 3.097 ls_scf_store_result 1 5.0 0.000 0.000 2.901 2.948 dbcsr_special_finalize 555 9.7 0.005 0.006 2.366 2.741 dbcsr_merge_single_wm 555 10.7 0.459 0.611 2.358 2.733 make_images_pack 222 9.7 2.206 2.632 2.208 2.634 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.330 2.609 dbcsr_matrix_vector_mult_local 304 10.0 2.075 2.504 2.077 2.506 dbcsr_sort_data 658 11.4 2.156 2.476 2.156 2.476 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.226 2.360 buffer_matrices_ensure_size 222 8.7 1.758 2.100 1.758 2.100 mp_allgather_i34 111 8.7 0.742 1.748 0.742 1.748 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.743 1.745 rebuild_ks_matrix 3 7.3 0.000 0.000 1.733 1.736 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.008 1.733 1.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.662000, 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/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 2.104799E+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 0.038 0.056 91.728 91.729 qs_energies 1 2.0 0.000 0.000 91.210 91.214 ls_scf 1 3.0 0.000 0.002 89.869 89.873 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.814 76.144 multiply_cannon 111 7.7 0.028 0.044 53.459 58.181 ls_scf_main 1 4.0 0.000 0.001 55.191 55.199 multiply_cannon_loop 111 8.7 0.116 0.123 50.190 54.090 density_matrix_trs4 2 5.0 0.002 0.003 49.455 49.614 ls_scf_init_scf 1 4.0 0.000 0.001 31.112 31.114 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.972 30.061 mp_waitall_1 9105 10.9 21.564 29.712 21.564 29.712 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.478 27.490 multiply_cannon_multrec 1332 9.7 13.038 16.038 22.227 26.352 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 12.042 20.729 make_m2s 222 7.7 0.006 0.008 15.342 15.964 make_images 222 8.7 1.575 1.955 15.312 15.934 dbcsr_mm_accdrv_process 4041 10.4 0.273 0.468 8.792 10.381 dbcsr_mm_accdrv_process_sort 4041 11.4 8.374 9.927 8.374 9.927 make_images_data 222 9.7 0.004 0.004 8.827 9.723 hybrid_alltoall_any 227 10.6 0.520 2.481 8.256 9.220 mp_sum_l 807 5.4 5.724 9.174 5.724 9.174 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.247 7.603 mp_irecv_dv 3311 11.0 3.227 7.530 3.227 7.530 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.527 7.388 calculate_norms 2376 9.8 6.002 6.583 6.002 6.583 multiply_cannon_sync_h2d 1332 9.7 4.758 5.894 4.758 5.894 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.069 5.249 arnoldi_extremal 4 6.8 0.000 0.000 4.675 4.697 arnoldi_normal_ev 4 7.8 0.001 0.005 4.675 4.697 build_subspace 16 8.4 0.014 0.021 4.416 4.419 ls_scf_post 1 4.0 0.000 0.002 3.566 3.570 ls_scf_store_result 1 5.0 0.000 0.000 3.248 3.385 dbcsr_matrix_vector_mult 304 9.0 0.005 0.018 3.134 3.351 dbcsr_matrix_vector_mult_local 304 10.0 2.724 3.203 2.726 3.205 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.324 2.846 ls_scf_dm_to_ks 2 5.0 0.012 0.131 2.588 2.672 make_images_pack 222 9.7 2.020 2.413 2.022 2.415 mp_allgather_i34 111 8.7 0.969 2.386 0.969 2.386 dbcsr_sort_data 436 11.2 1.810 2.060 1.810 2.060 dbcsr_data_new 4174 10.1 1.621 1.849 1.621 1.849 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.729000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 2.703344E+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 0.046 0.073 93.469 93.481 qs_energies 1 2.0 0.000 0.000 92.897 92.900 ls_scf 1 3.0 0.000 0.000 91.500 91.502 dbcsr_multiply_generic 111 6.7 0.016 0.018 76.267 76.542 multiply_cannon 111 7.7 0.040 0.099 52.809 57.310 ls_scf_main 1 4.0 0.000 0.000 57.302 57.307 multiply_cannon_loop 111 8.7 0.099 0.106 49.065 52.356 density_matrix_trs4 2 5.0 0.002 0.003 51.365 51.565 mp_waitall_1 7281 11.0 23.392 33.085 23.392 33.085 ls_scf_init_scf 1 4.0 0.000 0.000 30.660 30.662 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.494 29.558 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.085 27.099 multiply_cannon_multrec 888 9.7 12.621 15.409 21.111 24.498 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.043 22.685 make_m2s 222 7.7 0.006 0.007 16.791 18.147 make_images 222 8.7 1.970 2.303 16.752 18.109 make_images_data 222 9.7 0.003 0.004 9.393 10.519 hybrid_alltoall_any 227 10.6 0.619 2.861 8.983 10.396 dbcsr_mm_accdrv_process 3754 10.4 0.247 0.414 8.025 9.222 dbcsr_mm_accdrv_process_sort 3754 11.4 7.651 8.807 7.651 8.807 mp_sum_l 807 5.4 5.091 8.793 5.091 8.793 multiply_cannon_sync_h2d 888 9.7 5.982 7.275 5.982 7.275 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.451 7.128 mp_irecv_dv 2335 11.1 2.436 7.068 2.436 7.068 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.867 6.918 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.578 6.292 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.000 5.277 arnoldi_extremal 4 6.8 0.000 0.000 5.158 5.176 arnoldi_normal_ev 4 7.8 0.001 0.005 5.158 5.176 build_subspace 16 8.4 0.014 0.020 4.846 4.850 calculate_norms 1584 9.8 4.272 4.670 4.272 4.670 mp_allgather_i34 111 8.7 1.583 3.857 1.583 3.857 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.424 3.782 dbcsr_matrix_vector_mult_local 304 10.0 2.996 3.558 2.998 3.560 ls_scf_post 1 4.0 0.000 0.000 3.537 3.541 ls_scf_store_result 1 5.0 0.000 0.000 3.276 3.362 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.733 2.828 make_images_sizes 222 9.7 0.000 0.000 1.108 2.186 mp_alltoall_i44 222 10.7 1.108 2.186 1.108 2.186 dbcsr_sort_data 325 11.1 1.863 2.159 1.863 2.159 make_images_pack 222 9.7 1.812 2.134 1.815 2.137 dbcsr_data_release 9322 10.9 1.304 1.928 1.304 1.928 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.481000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2181.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 3.320005E+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 0.045 0.060 96.445 96.448 qs_energies 1 2.0 0.000 0.000 95.723 95.729 ls_scf 1 3.0 0.000 0.001 94.087 94.092 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.988 78.265 ls_scf_main 1 4.0 0.000 0.000 58.461 58.467 multiply_cannon 111 7.7 0.064 0.173 51.401 55.955 density_matrix_trs4 2 5.0 0.002 0.003 52.472 52.566 multiply_cannon_loop 111 8.7 0.114 0.126 46.316 49.766 ls_scf_init_scf 1 4.0 0.001 0.002 32.379 32.382 ls_scf_init_matrix_S 1 5.0 0.001 0.010 31.221 31.318 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.766 28.778 mp_waitall_1 6369 11.0 22.308 28.171 22.308 28.171 multiply_cannon_multrec 1332 9.7 14.190 17.440 22.029 25.239 make_m2s 222 7.7 0.007 0.008 20.896 22.374 make_images 222 8.7 3.128 3.595 20.846 22.326 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.093 16.747 make_images_data 222 9.7 0.004 0.005 11.614 13.155 hybrid_alltoall_any 227 10.6 0.799 3.799 10.887 12.910 dbcsr_mm_accdrv_process 3641 10.4 0.220 0.404 7.465 8.956 dbcsr_mm_accdrv_process_sort 3641 11.4 7.091 8.535 7.091 8.535 mp_sum_l 807 5.4 4.128 7.736 4.128 7.736 multiply_cannon_sync_h2d 1332 9.7 5.520 6.191 5.520 6.191 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.097 6.180 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.205 6.130 mp_irecv_dv 3229 10.9 2.074 6.100 2.074 6.100 arnoldi_extremal 4 6.8 0.000 0.000 5.296 5.310 arnoldi_normal_ev 4 7.8 0.001 0.005 5.296 5.310 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.432 5.224 build_subspace 16 8.4 0.015 0.021 4.940 4.946 mp_allgather_i34 111 8.7 2.207 4.692 2.207 4.692 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.550 4.689 calculate_norms 2376 9.8 4.195 4.510 4.195 4.510 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.606 3.909 dbcsr_matrix_vector_mult_local 304 10.0 3.145 3.641 3.147 3.643 dbcsr_sort_data 658 11.4 3.058 3.351 3.058 3.351 ls_scf_post 1 4.0 0.001 0.001 3.247 3.252 dbcsr_special_finalize 555 9.7 0.006 0.006 2.811 3.227 dbcsr_merge_single_wm 555 10.7 0.536 0.669 2.803 3.219 ls_scf_store_result 1 5.0 0.000 0.000 2.979 3.050 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.878 2.918 dbcsr_data_release 10477 10.7 1.591 2.377 1.591 2.377 dbcsr_finalize 304 7.8 0.049 0.061 1.790 1.984 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.448000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2723.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 4.631798E+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 0.056 0.078 98.868 98.878 qs_energies 1 2.0 0.000 0.000 98.027 98.034 ls_scf 1 3.0 0.000 0.000 96.103 96.108 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.911 78.176 ls_scf_main 1 4.0 0.000 0.000 61.707 61.707 multiply_cannon 111 7.7 0.088 0.187 55.011 60.017 density_matrix_trs4 2 5.0 0.002 0.003 54.751 54.834 multiply_cannon_loop 111 8.7 0.069 0.079 50.534 53.060 mp_waitall_1 5436 11.0 26.448 32.936 26.448 32.936 ls_scf_init_scf 1 4.0 0.000 0.000 30.770 30.775 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.583 29.639 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.433 27.445 multiply_cannon_multrec 444 9.7 13.882 16.292 20.886 23.435 make_m2s 222 7.7 0.004 0.005 17.568 19.988 make_images 222 8.7 3.725 4.447 17.507 19.927 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.240 15.849 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.114 15.698 make_images_data 222 9.7 0.003 0.004 9.897 12.194 hybrid_alltoall_any 227 10.6 0.789 3.778 9.624 12.011 dbcsr_mm_accdrv_process 3003 10.4 0.180 0.361 6.715 7.820 multiply_cannon_sync_h2d 444 9.7 6.388 7.773 6.388 7.773 dbcsr_mm_accdrv_process_sort 3003 11.4 6.393 7.475 6.393 7.475 mp_sum_l 807 5.4 3.370 6.996 3.370 6.996 mp_allgather_i34 111 8.7 2.708 6.977 2.708 6.977 arnoldi_extremal 4 6.8 0.000 0.000 5.744 5.752 arnoldi_normal_ev 4 7.8 0.001 0.004 5.744 5.752 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.459 5.735 build_subspace 16 8.4 0.015 0.020 5.355 5.363 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.593 4.793 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.723 4.475 mp_irecv_dv 1241 11.2 1.704 4.452 1.704 4.452 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.098 4.299 dbcsr_matrix_vector_mult_local 304 10.0 3.619 4.076 3.621 4.079 calculate_norms 792 9.8 3.533 3.682 3.533 3.682 ls_scf_post 1 4.0 0.000 0.000 3.626 3.632 ls_scf_store_result 1 5.0 0.000 0.000 3.387 3.453 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.345 3.421 make_images_sizes 222 9.7 0.000 0.000 1.013 3.228 mp_alltoall_i44 222 10.7 1.012 3.228 1.012 3.228 dbcsr_finalize 304 7.8 0.062 0.078 2.206 2.288 dbcsr_merge_all 275 8.9 0.475 0.539 2.054 2.120 dbcsr_data_release 10123 10.8 1.340 1.984 1.340 1.984 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.878000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3648.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b888bd8a0a4bb7cae64ce1d3344b679c6de8affc_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 8.721830E+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 0.078 0.098 107.314 107.315 qs_energies 1 2.0 0.000 0.000 105.907 105.923 ls_scf 1 3.0 0.000 0.000 103.015 103.030 dbcsr_multiply_generic 111 6.7 0.024 0.028 77.219 77.310 ls_scf_main 1 4.0 0.000 0.000 65.412 65.412 density_matrix_trs4 2 5.0 0.002 0.003 56.582 56.636 multiply_cannon 111 7.7 0.139 0.256 49.571 51.480 multiply_cannon_loop 111 8.7 0.068 0.072 46.206 47.272 ls_scf_init_scf 1 4.0 0.000 0.000 33.935 33.935 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.598 32.610 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.772 29.784 mp_waitall_1 4527 11.1 22.038 25.680 22.038 25.680 make_m2s 222 7.7 0.005 0.005 23.992 24.858 make_images 222 8.7 4.594 5.010 23.885 24.750 multiply_cannon_multrec 444 9.7 17.906 18.642 22.477 23.189 hybrid_alltoall_any 227 10.6 1.665 3.644 13.059 15.595 make_images_data 222 9.7 0.003 0.003 13.188 15.514 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.280 10.826 multiply_cannon_sync_h2d 444 9.7 8.846 8.891 8.846 8.891 arnoldi_extremal 4 6.8 0.000 0.000 7.291 7.306 arnoldi_normal_ev 4 7.8 0.002 0.009 7.291 7.306 build_subspace 16 8.4 0.026 0.037 6.729 6.744 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.348 5.506 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.038 5.292 dbcsr_matrix_vector_mult_local 304 10.0 4.866 5.139 4.868 5.141 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.773 4.868 dbcsr_mm_accdrv_process 1814 10.4 0.230 0.317 4.407 4.538 dbcsr_mm_accdrv_process_sort 1814 11.4 4.109 4.245 4.109 4.245 ls_scf_post 1 4.0 0.000 0.000 3.668 3.684 make_images_sizes 222 9.7 0.000 0.000 1.460 3.498 mp_alltoall_i44 222 10.7 1.459 3.498 1.459 3.498 ls_scf_store_result 1 5.0 0.000 0.000 3.424 3.430 calculate_norms 792 9.8 3.241 3.268 3.241 3.268 dbcsr_finalize 304 7.8 0.082 0.089 3.103 3.176 mp_allgather_i34 111 8.7 1.004 3.169 1.004 3.169 dbcsr_merge_all 275 8.9 0.892 0.920 2.872 2.934 dbcsr_data_release 12724 10.6 2.357 2.911 2.357 2.911 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.862 2.862 dbcsr_complete_redistribute 5 7.6 1.436 1.468 2.767 2.855 dbcsr_sort_data 325 11.1 2.448 2.518 2.448 2.518 matrix_ls_to_qs 2 6.0 0.000 0.000 2.397 2.509 dbcsr_new_transposed 4 7.5 0.243 0.251 2.315 2.343 dbcsr_frobenius_norm 74 6.6 2.061 2.135 2.220 2.258 dbcsr_add_d 103 6.2 0.000 0.000 2.153 2.233 dbcsr_add_anytype 103 7.2 0.859 0.891 2.152 2.232 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.201 2.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.315000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6827.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: b888bd8a0a4bb7cae64ce1d3344b679c6de8affc Summary: empty Status: OK