=== 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: 8dec69c104b2b8517eae2bf2d36d0236dd8cf48c ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/01 job id: 45302684 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/02 job id: 45302686 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/03 job id: 45302689 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/04 job id: 45302691 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/05 job id: 45302693 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/06 job id: 45302694 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/07 job id: 45302704 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/08 job id: 45302706 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/09 job id: 45302709 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/10 job id: 45302716 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/11 job id: 45302720 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/12 job id: 45302721 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/13 job id: 45302723 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/14 job id: 45302727 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/15 job id: 45302728 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/16 job id: 45302729 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/17 job id: 45302730 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/18 job id: 45302731 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/19 job id: 45302734 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/20 job id: 45302735 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/21 job id: 45302737 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/22 job id: 45302738 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/23 job id: 45302739 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/24 job id: 45302740 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/25 job id: 45302742 --- 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/26 job id: 45302744 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/27 job id: 45302745 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 0.024 0.037 142.240 142.241 farming_run 1 2.0 141.530 141.534 142.183 142.187 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.463955E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 231 1098811. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.037 119.154 119.155 qs_energies 1 2.0 0.000 0.000 118.844 118.847 mp2_main 1 3.0 0.000 0.000 116.193 116.196 mp2_gpw_main 1 4.0 0.020 0.026 114.928 114.931 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 94.058 94.551 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.393 55.889 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.166 41.693 47.103 get_2c_integrals 1 6.0 0.000 0.001 37.788 38.494 integrate_v_rspace 273 8.0 0.438 0.450 25.127 30.248 pw_transfer 6555 10.6 0.368 0.388 27.469 28.034 fft_wrap_pw1pw2 5465 11.4 0.044 0.048 26.099 26.613 grid_integrate_task_list 273 9.0 20.935 26.523 20.935 26.523 fft_wrap_pw1pw2_100 2178 12.4 1.232 1.392 23.581 24.085 rpa_ri_compute_en 1 5.0 0.003 0.003 20.752 20.943 compute_2c_integrals 1 7.0 0.011 0.022 19.800 19.804 compute_2c_integrals_loop_lm 1 8.0 0.003 0.005 18.970 19.315 mp2_eri_2c_integrate_gpw 1 9.0 2.352 2.416 18.967 19.311 cp_fm_cholesky_decompose 12 8.2 18.354 19.129 18.354 19.129 cholesky_decomp 1 7.0 0.000 0.000 16.827 17.504 fft3d_s 5443 13.4 16.142 16.443 16.164 16.464 ao_to_mo_and_store_B_mult_1 272 7.0 10.866 15.595 10.866 15.595 calculate_wavefunction 272 8.0 5.408 5.556 12.512 13.147 rpa_num_int 1 6.0 0.000 0.001 11.352 11.352 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.917 11.276 calc_mat_Q 8 8.0 0.000 0.000 9.411 9.570 contract_S_to_Q 8 9.0 0.000 0.000 8.832 8.986 create_integ_mat 1 6.0 0.022 0.028 8.807 8.808 calc_potential_gpw 544 9.5 0.005 0.006 8.266 8.613 parallel_gemm_fm 14 9.1 0.000 0.000 8.431 8.572 parallel_gemm_fm_cosma 14 10.1 8.431 8.572 8.431 8.572 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.269 8.501 potential_pw2rs 545 10.0 0.107 0.109 7.721 8.433 collocate_single_gaussian 272 10.0 0.039 0.041 7.531 7.756 array2fm 1 7.0 0.000 0.000 6.694 7.235 pw_scatter_s 2720 13.7 4.409 4.571 4.409 4.571 pw_gather_s 2722 13.2 3.863 4.237 3.863 4.237 array2fm_buffer_send 1 8.0 2.967 3.224 2.967 3.224 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=114.931173, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2735.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 0.038 0.050 408.980 408.982 farming_run 1 2.0 407.824 407.845 408.921 408.924 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.229722E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 744 385880. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 183706. 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 0.016 0.052 213.522 213.522 qs_energies 1 2.0 0.000 0.000 213.132 213.139 scf_env_do_scf 1 3.0 0.000 0.000 108.379 108.380 qs_ks_update_qs_env 5 5.0 0.000 0.000 107.122 107.129 rebuild_ks_matrix 4 6.0 0.000 0.000 107.121 107.128 qs_ks_build_kohn_sham_matrix 4 7.0 0.062 0.070 107.121 107.128 hfx_ks_matrix 4 8.0 0.001 0.001 106.631 106.635 integrate_four_center 4 9.0 0.145 0.458 106.630 106.634 mp2_main 1 3.0 0.000 0.000 104.338 104.344 mp2_gpw_main 1 4.0 0.051 0.140 103.173 103.182 integrate_four_center_main 4 10.0 0.104 0.492 96.918 101.038 integrate_four_center_bin 264 11.0 96.814 101.002 96.814 101.002 init_scf_loop 1 4.0 0.000 0.000 93.774 93.775 mp2_ri_gpw_compute_in 1 5.0 0.064 0.066 75.123 76.570 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.763 56.194 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.159 42.270 47.653 integrate_v_rspace 95 8.0 0.397 0.569 28.761 34.141 pw_transfer 2240 10.6 0.145 0.162 29.888 30.296 mp2_ri_gpw_compute_en 1 5.0 0.062 0.108 27.826 29.943 grid_integrate_task_list 95 9.0 23.953 29.464 23.953 29.464 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.916 29.341 ao_to_mo_and_store_B_mult_1 91 7.0 10.815 27.549 10.815 27.549 fft_wrap_pw1pw2_100 730 12.4 1.251 1.458 26.576 26.934 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.826 1.896 25.714 25.725 get_2c_integrals 1 6.0 0.000 0.001 20.253 20.315 compute_2c_integrals 1 7.0 0.003 0.004 19.221 19.241 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.738 19.061 mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.841 18.736 19.059 fft3d_s 1823 13.4 18.399 18.697 18.413 18.711 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.602 14.602 calculate_wavefunction 91 8.0 2.003 2.050 9.725 9.988 mp2_ri_gpw_compute_en_expansio 172 7.0 0.553 0.590 8.894 9.573 mp2_ri_gpw_compute_en_comm 22 7.0 0.510 0.528 8.620 9.277 potential_pw2rs 186 10.0 0.033 0.035 8.698 9.043 local_gemm 172 8.0 8.341 9.013 8.341 9.013 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.182 8.474 collocate_single_gaussian 91 10.0 0.017 0.021 7.829 8.187 calc_potential_gpw 182 9.5 0.002 0.002 7.881 8.098 mp_sendrecv_dm3 2068 8.0 6.625 7.271 6.625 7.271 mp2_ri_gpw_compute_en_ener 172 7.0 6.330 6.407 6.330 6.407 mp_sync 37 10.5 4.255 6.190 4.255 6.190 pw_gather_s 912 13.2 4.907 5.297 4.907 5.297 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=103.174164, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1516.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.149248E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 578578. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 55.193 55.194 qs_mol_dyn_low 1 2.0 0.003 0.003 54.974 54.981 qs_forces 11 3.9 0.003 0.003 54.906 54.908 qs_energies 11 4.9 0.001 0.001 53.422 53.433 scf_env_do_scf 11 5.9 0.000 0.001 47.465 47.466 scf_env_do_scf_inner_loop 108 6.5 0.003 0.040 45.298 45.298 qs_scf_new_mos 108 7.5 0.000 0.001 34.770 35.040 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.769 35.040 dbcsr_multiply_generic 2286 12.5 0.094 0.098 33.975 34.437 ot_scf_mini 108 9.5 0.002 0.002 33.107 33.305 multiply_cannon 2286 13.5 0.186 0.198 26.106 28.054 multiply_cannon_loop 2286 14.5 1.473 1.571 25.339 27.287 velocity_verlet 10 3.0 0.002 0.002 26.406 26.406 ot_mini 108 10.5 0.001 0.001 19.964 20.230 qs_ot_get_derivative 108 11.5 0.001 0.001 16.940 17.118 mp_waitall_1 245248 16.5 8.716 14.871 8.716 14.871 multiply_cannon_metrocomm3 54864 15.5 0.069 0.075 6.092 13.104 multiply_cannon_multrec 54864 15.5 4.210 6.592 7.496 10.923 qs_ot_get_p 119 10.4 0.001 0.001 8.543 8.860 rebuild_ks_matrix 119 8.3 0.000 0.000 8.075 8.223 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.012 8.075 8.222 mp_sum_l 7207 12.9 5.689 7.521 5.689 7.521 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.130 7.266 multiply_cannon_sync_h2d 54864 15.5 5.871 7.147 5.871 7.147 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.793 6.232 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.821 5.919 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.646 5.694 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.786 4.786 init_scf_run 11 5.9 0.000 0.001 4.655 4.655 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.655 4.655 sum_up_and_integrate 119 10.3 0.012 0.015 4.630 4.637 integrate_v_rspace 119 11.3 0.002 0.003 4.618 4.626 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.393 4.539 calculate_rho_elec 119 8.7 0.012 0.017 4.393 4.538 dbcsr_mm_accdrv_process 76910 16.1 1.164 1.877 3.208 4.530 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.528 4.529 cp_fm_redistribute_end 50 14.0 2.312 4.500 2.320 4.503 cp_fm_diag_elpa_base 50 14.0 2.176 4.380 2.181 4.387 multiply_cannon_metrocomm1 54864 15.5 0.054 0.059 1.909 3.246 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.904 3.100 apply_single 119 13.6 0.000 0.000 2.904 3.099 calculate_dm_sparse 119 9.5 0.000 0.001 2.891 3.010 rs_pw_transfer 974 11.9 0.012 0.013 2.845 2.959 ot_diis_step 108 11.5 0.006 0.006 2.713 2.714 jit_kernel_multiply 13 15.8 1.979 2.588 1.979 2.588 calculate_first_density_matrix 1 7.0 0.000 0.000 2.525 2.528 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.419 2.519 density_rs2pw 119 9.7 0.004 0.004 2.359 2.503 acc_transpose_blocks 54864 15.5 0.234 0.260 1.782 2.285 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.273 2.275 init_scf_loop 11 6.9 0.000 0.000 2.148 2.148 grid_integrate_task_list 119 12.3 2.055 2.147 2.055 2.147 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.019 2.072 wfi_extrapolate 11 7.9 0.001 0.001 2.069 2.070 mp_sum_d 4135 12.0 1.379 1.980 1.379 1.980 pw_transfer 1439 11.6 0.053 0.059 1.885 1.970 potential_pw2rs 119 12.3 0.004 0.004 1.950 1.958 make_m2s 4572 13.5 0.054 0.056 1.863 1.912 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.808 1.897 make_images 4572 14.5 0.133 0.139 1.780 1.828 fft3d_ps 1201 14.6 0.368 0.474 1.579 1.660 mp_alltoall_d11v 2130 13.8 1.359 1.616 1.359 1.616 fft_wrap_pw1pw2_140 487 13.2 0.082 0.095 1.359 1.448 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.406 1.425 grid_collocate_task_list 119 9.7 1.296 1.362 1.296 1.362 mp_waitany 12084 13.8 1.188 1.326 1.188 1.326 dbcsr_dot_sd 1205 11.9 0.051 0.063 0.775 1.159 acc_transpose_blocks_kernels 54864 16.5 0.250 0.391 0.803 1.109 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.194000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.272727, yerr=0.962091 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.853504E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1338018. 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 0.044 52.361 52.363 qs_mol_dyn_low 1 2.0 0.003 0.005 51.979 51.986 qs_forces 11 3.9 0.002 0.003 51.871 51.872 qs_energies 11 4.9 0.008 0.020 49.935 49.940 scf_env_do_scf 11 5.9 0.000 0.001 42.301 42.302 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 38.422 38.423 dbcsr_multiply_generic 2286 12.5 0.102 0.106 26.319 26.716 qs_scf_new_mos 108 7.5 0.001 0.001 24.443 24.684 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.443 24.684 velocity_verlet 10 3.0 0.002 0.003 24.501 24.503 ot_scf_mini 108 9.5 0.003 0.003 23.364 23.524 multiply_cannon 2286 13.5 0.210 0.221 19.071 21.033 multiply_cannon_loop 2286 14.5 0.896 0.979 17.467 18.984 mp_waitall_1 200699 16.5 8.922 14.387 8.922 14.387 ot_mini 108 10.5 0.001 0.001 14.139 14.362 qs_ot_get_derivative 108 11.5 0.001 0.001 11.490 11.653 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.924 10.486 rebuild_ks_matrix 119 8.3 0.000 0.000 9.665 9.817 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.018 9.665 9.817 multiply_cannon_multrec 27432 15.5 1.941 4.407 5.972 8.910 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.639 8.778 rs_pw_transfer 974 11.9 0.010 0.011 6.169 6.624 qs_rho_update_rho_low 119 7.7 0.001 0.001 6.415 6.478 calculate_rho_elec 119 8.7 0.021 0.024 6.414 6.477 sum_up_and_integrate 119 10.3 0.024 0.027 6.344 6.352 integrate_v_rspace 119 11.3 0.002 0.003 6.320 6.328 qs_ot_get_p 119 10.4 0.001 0.001 5.890 6.112 init_scf_run 11 5.9 0.000 0.001 6.098 6.099 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.098 6.099 dbcsr_mm_accdrv_process 47894 16.0 3.171 5.513 3.963 5.882 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.308 5.153 density_rs2pw 119 9.7 0.006 0.025 4.628 5.103 make_m2s 4572 13.5 0.053 0.055 4.311 4.714 make_images 4572 14.5 0.202 0.238 4.222 4.622 mp_sum_l 7207 12.9 2.492 4.510 2.492 4.510 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.195 4.267 apply_single 119 13.6 0.000 0.000 3.194 4.267 calculate_first_density_matrix 1 7.0 0.002 0.018 4.012 4.015 potential_pw2rs 119 12.3 0.006 0.006 3.931 3.992 init_scf_loop 11 6.9 0.002 0.013 3.836 3.838 qs_ot_p2m_diag 50 11.0 0.009 0.012 3.634 3.660 calculate_dm_sparse 119 9.5 0.000 0.001 3.546 3.631 pw_transfer 1439 11.6 0.065 0.072 3.026 3.115 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.097 3.099 acc_transpose_blocks 27432 15.5 0.112 0.117 2.311 3.058 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.971 3.056 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.933 3.024 fft3d_ps 1201 14.6 0.520 0.580 2.635 2.726 multiply_cannon_sync_h2d 27432 15.5 2.116 2.692 2.116 2.692 make_images_data 4572 15.5 0.045 0.051 1.736 2.679 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.629 2.642 prepare_preconditioner 11 7.9 0.000 0.000 2.590 2.618 make_preconditioner 11 8.9 0.000 0.001 2.590 2.618 ot_diis_step 108 11.5 0.011 0.011 2.573 2.574 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.428 2.523 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.438 2.442 acc_transpose_blocks_kernels 27432 16.5 0.184 0.273 1.769 2.434 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.415 2.421 jit_kernel_multiply 11 16.0 0.738 2.388 0.738 2.388 cp_fm_redistribute_end 50 14.0 1.228 2.381 1.232 2.385 make_images_sizes 4572 15.5 0.005 0.005 1.754 2.346 mp_alltoall_i44 4572 16.5 1.749 2.341 1.749 2.341 hybrid_alltoall_any 4725 16.4 0.052 0.114 1.447 2.320 cp_fm_diag_elpa_base 50 14.0 1.108 2.250 1.139 2.298 mp_sendrecv_dv 16779 12.7 2.162 2.221 2.162 2.221 jit_kernel_transpose 5 15.5 1.585 2.165 1.585 2.165 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.028 2.068 mp_alltoall_d11v 2130 13.8 1.899 2.057 1.899 2.057 mp_allgather_i34 2286 14.5 1.042 2.012 1.042 2.012 fft_wrap_pw1pw2_140 487 13.2 0.078 0.087 1.907 1.991 grid_integrate_task_list 119 12.3 1.831 1.949 1.831 1.949 wfi_extrapolate 11 7.9 0.001 0.001 1.941 1.941 rs_pw_transfer_PW2RS_50 119 14.3 0.586 0.603 1.539 1.745 mp_alltoall_z22v 1201 16.6 1.432 1.636 1.432 1.636 rs_pw_transfer_RS2PW_50 119 11.7 0.269 0.286 1.440 1.625 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.414 1.453 multiply_cannon_metrocomm1 27432 15.5 0.032 0.037 0.668 1.429 grid_collocate_task_list 119 9.7 1.229 1.371 1.229 1.371 dbcsr_complete_redistribute 329 12.2 0.098 0.119 1.188 1.288 mp_waitany 5720 13.7 0.738 1.230 0.738 1.230 cp_fm_cholesky_invert 11 10.9 1.198 1.204 1.198 1.204 mp_sum_d 4135 12.0 0.755 1.190 0.755 1.190 rs_pw_transfer_RS2PW_140 130 11.5 0.142 0.151 0.714 1.173 qs_energies_init_hamiltonians 11 5.9 0.054 0.080 1.155 1.155 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.100 1.114 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=52.363000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.545455, yerr=1.616035 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 521.846784E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.033 48.884 48.884 qs_mol_dyn_low 1 2.0 0.003 0.004 48.470 48.477 qs_forces 11 3.9 0.002 0.004 45.979 45.981 qs_energies 11 4.9 0.005 0.031 44.096 44.109 scf_env_do_scf 11 5.9 0.001 0.001 38.231 38.232 scf_env_do_scf_inner_loop 108 6.5 0.023 0.164 33.889 33.890 velocity_verlet 10 3.0 0.001 0.002 24.558 24.636 dbcsr_multiply_generic 2286 12.5 0.099 0.101 21.409 22.078 qs_scf_new_mos 108 7.5 0.001 0.001 21.472 21.529 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.471 21.529 ot_scf_mini 108 9.5 0.002 0.003 20.474 20.520 multiply_cannon 2286 13.5 0.200 0.207 15.438 17.560 multiply_cannon_loop 2286 14.5 0.637 0.668 14.105 16.181 ot_mini 108 10.5 0.001 0.001 12.472 12.566 qs_ot_get_derivative 108 11.5 0.001 0.001 10.508 10.562 rebuild_ks_matrix 119 8.3 0.000 0.000 8.932 9.221 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.062 8.931 9.221 mp_waitall_1 158411 16.6 5.593 8.819 5.593 8.819 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.946 8.216 multiply_cannon_multrec 18288 15.5 2.258 3.540 7.489 7.782 dbcsr_mm_accdrv_process 38222 16.0 4.429 6.230 5.149 6.351 sum_up_and_integrate 119 10.3 0.030 0.031 6.117 6.129 integrate_v_rspace 119 11.3 0.003 0.003 6.087 6.100 qs_rho_update_rho_low 119 7.7 0.001 0.003 5.750 5.783 calculate_rho_elec 119 8.7 0.031 0.032 5.749 5.782 rs_pw_transfer 974 11.9 0.009 0.010 5.388 5.674 qs_ot_get_p 119 10.4 0.001 0.001 5.210 5.296 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 2.331 5.010 init_scf_run 11 5.9 0.000 0.001 4.320 4.321 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.320 4.320 init_scf_loop 11 6.9 0.001 0.009 4.310 4.312 density_rs2pw 119 9.7 0.004 0.004 3.997 4.230 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.512 4.140 potential_pw2rs 119 12.3 0.007 0.009 3.671 3.728 mp_sum_l 7207 12.9 2.746 3.682 2.746 3.682 qs_ot_p2m_diag 50 11.0 0.012 0.013 3.400 3.414 make_m2s 4572 13.5 0.045 0.045 2.833 3.141 prepare_preconditioner 11 7.9 0.000 0.001 3.128 3.137 make_preconditioner 11 8.9 0.000 0.001 3.128 3.136 make_images 4572 14.5 0.193 0.205 2.747 3.057 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.039 3.040 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.899 2.995 pw_transfer 1439 11.6 0.066 0.071 2.893 2.969 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.799 2.875 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.183 2.701 apply_single 119 13.6 0.000 0.000 2.183 2.700 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.582 2.596 cp_fm_diag_elpa_base 50 14.0 2.550 2.560 2.580 2.593 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.549 2.582 fft3d_ps 1201 14.6 0.535 0.556 2.483 2.563 mp_sum_dm 438 4.9 2.455 2.539 2.455 2.539 md_write_output 11 3.9 0.002 0.055 0.079 2.473 update_particle_set 20 4.0 0.000 0.000 2.394 2.472 md_output 10 3.0 0.000 0.000 0.080 2.471 calculate_first_density_matrix 1 7.0 0.000 0.002 2.468 2.471 write_trajectory 44 4.9 0.001 0.006 0.076 2.417 write_particle_coordinates 11 5.9 0.075 2.411 0.075 2.411 calculate_dm_sparse 119 9.5 0.000 0.001 2.107 2.125 jit_kernel_multiply 11 16.3 0.666 2.032 0.666 2.032 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.958 1.961 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.850 1.929 grid_integrate_task_list 119 12.3 1.788 1.917 1.788 1.917 ot_diis_step 108 11.5 0.012 0.012 1.825 1.825 make_images_data 4572 15.5 0.045 0.049 1.147 1.796 wfi_extrapolate 11 7.9 0.001 0.001 1.775 1.775 mp_sendrecv_dv 11067 12.7 1.678 1.738 1.678 1.738 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.618 1.702 hybrid_alltoall_any 4725 16.4 0.056 0.114 0.939 1.647 mp_alltoall_d11v 2130 13.8 1.443 1.623 1.443 1.623 mp_alltoall_z22v 1201 16.6 1.474 1.618 1.474 1.618 cp_fm_cholesky_invert 11 10.9 1.568 1.579 1.568 1.579 multiply_cannon_sync_h2d 18288 15.5 1.270 1.450 1.270 1.450 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.343 1.449 multiply_cannon_metrocomm1 18288 15.5 0.030 0.030 0.656 1.426 grid_collocate_task_list 119 9.7 1.226 1.371 1.226 1.371 rs_pw_transfer_PW2RS_50 119 14.3 0.402 0.413 1.158 1.361 acc_transpose_blocks 18288 15.5 0.078 0.079 1.304 1.327 make_images_sizes 4572 15.5 0.005 0.006 0.998 1.271 mp_alltoall_i44 4572 16.5 0.992 1.266 0.992 1.266 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.232 1.255 mp_allgather_i34 2286 14.5 0.787 1.219 0.787 1.219 rs_pw_transfer_RS2PW_50 119 11.7 0.241 0.250 1.071 1.218 mp_sum_d 4135 12.0 0.865 1.157 0.865 1.157 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.064 1.085 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.036 1.038 yz_to_x 487 15.3 0.156 0.165 0.901 0.988 mp_waitany 9880 13.7 0.745 0.986 0.745 0.986 dbcsr_complete_redistribute 329 12.2 0.102 0.117 0.867 0.984 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=48.884000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.818182, yerr=1.748671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 556.101632E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.077 54.329 54.330 qs_mol_dyn_low 1 2.0 0.003 0.004 53.900 53.906 qs_forces 11 3.9 0.003 0.007 52.843 52.846 qs_energies 11 4.9 0.017 0.075 50.773 50.782 scf_env_do_scf 11 5.9 0.000 0.001 42.968 42.969 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 37.352 37.353 velocity_verlet 10 3.0 0.016 0.020 26.836 26.879 dbcsr_multiply_generic 2286 12.5 0.102 0.105 25.704 26.117 qs_scf_new_mos 108 7.5 0.001 0.001 24.574 24.642 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.574 24.642 ot_scf_mini 108 9.5 0.002 0.003 23.332 23.381 multiply_cannon 2286 13.5 0.230 0.270 18.591 19.214 multiply_cannon_loop 2286 14.5 0.939 0.969 16.828 17.807 ot_mini 108 10.5 0.001 0.001 13.743 13.834 qs_ot_get_derivative 108 11.5 0.001 0.001 11.359 11.411 multiply_cannon_multrec 27432 15.5 2.733 3.549 9.404 9.770 rebuild_ks_matrix 119 8.3 0.000 0.000 9.435 9.596 qs_ks_build_kohn_sham_matrix 119 9.3 0.026 0.029 9.434 9.596 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.407 8.556 dbcsr_mm_accdrv_process 47916 15.9 5.656 7.739 6.577 8.232 mp_waitall_1 137007 16.6 6.042 7.763 6.042 7.763 qs_ot_get_p 119 10.4 0.001 0.001 6.205 6.293 init_scf_run 11 5.9 0.002 0.018 6.130 6.131 scf_env_initial_rho_setup 11 6.9 0.002 0.009 6.127 6.130 sum_up_and_integrate 119 10.3 0.035 0.037 6.078 6.097 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.760 6.064 calculate_rho_elec 119 8.7 0.040 0.046 5.760 6.064 integrate_v_rspace 119 11.3 0.003 0.003 6.043 6.062 init_scf_loop 11 6.9 0.001 0.004 5.562 5.567 rs_pw_transfer 974 11.9 0.009 0.010 5.103 5.293 make_m2s 4572 13.5 0.055 0.057 4.387 4.874 make_images 4572 14.5 0.286 0.351 4.277 4.767 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.880 4.343 prepare_preconditioner 11 7.9 0.000 0.000 4.323 4.334 make_preconditioner 11 8.9 0.000 0.001 4.323 4.334 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.831 4.203 density_rs2pw 119 9.7 0.004 0.004 3.980 4.157 calculate_first_density_matrix 1 7.0 0.000 0.002 3.953 3.982 qs_ot_p2m_diag 50 11.0 0.015 0.023 3.888 3.906 potential_pw2rs 119 12.3 0.009 0.009 3.635 3.670 calculate_dm_sparse 119 9.5 0.000 0.000 3.571 3.660 multiply_cannon_metrocomm3 27432 15.5 0.039 0.041 1.902 3.563 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.429 3.432 pw_transfer 1439 11.6 0.066 0.072 3.230 3.298 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 3.136 3.207 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.153 3.186 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.471 3.035 apply_single 119 13.6 0.000 0.000 2.471 3.035 mp_sum_l 7207 12.9 2.299 2.881 2.299 2.881 fft3d_ps 1201 14.6 0.573 0.626 2.811 2.876 make_images_data 4572 15.5 0.045 0.048 2.088 2.860 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.847 2.854 cp_fm_diag_elpa_base 50 14.0 2.802 2.820 2.844 2.851 acc_transpose_blocks 27432 15.5 0.116 0.119 2.531 2.801 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.482 2.515 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.427 2.429 hybrid_alltoall_any 4725 16.4 0.062 0.152 1.681 2.383 fft_wrap_pw1pw2_140 487 13.2 0.086 0.094 2.287 2.361 ot_diis_step 108 11.5 0.012 0.012 2.271 2.271 acc_transpose_blocks_kernels 27432 16.5 0.271 0.278 1.894 2.170 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.020 2.071 wfi_extrapolate 11 7.9 0.001 0.001 2.067 2.068 jit_kernel_multiply 10 16.1 0.859 2.031 0.859 2.031 jit_kernel_transpose 5 15.6 1.624 1.902 1.624 1.902 mp_alltoall_z22v 1201 16.6 1.821 1.881 1.821 1.881 grid_integrate_task_list 119 12.3 1.794 1.875 1.794 1.875 mp_alltoall_d11v 2130 13.8 1.593 1.812 1.593 1.812 make_images_sizes 4572 15.5 0.005 0.005 1.249 1.795 mp_alltoall_i44 4572 16.5 1.244 1.790 1.244 1.790 cp_fm_cholesky_invert 11 10.9 1.731 1.741 1.731 1.741 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.637 1.705 mp_sendrecv_dv 8211 12.7 1.623 1.652 1.623 1.652 dbcsr_complete_redistribute 329 12.2 0.119 0.145 1.343 1.644 mp_allgather_i34 2286 14.5 1.052 1.626 1.052 1.626 grid_collocate_task_list 119 9.7 1.223 1.361 1.223 1.361 cp_fm_upper_to_full 72 14.2 0.908 1.307 0.908 1.307 qs_energies_init_hamiltonians 11 5.9 0.013 0.098 1.240 1.243 multiply_cannon_metrocomm1 27432 15.5 0.035 0.036 0.606 1.231 yz_to_x 606 15.1 0.189 0.223 1.178 1.219 rs_pw_transfer_PW2RS_50 119 14.3 0.311 0.328 1.082 1.216 copy_fm_to_dbcsr 176 11.2 0.002 0.010 0.875 1.185 mp_sum_d 4133 12.0 0.902 1.155 0.902 1.155 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.127 1.141 rs_pw_transfer_RS2PW_50 119 11.7 0.228 0.234 1.058 1.136 mp_sum_dm 438 4.9 1.048 1.104 1.048 1.104 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=54.330000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.090909, yerr=3.703918 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 603.987968E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.070 0.076 47.369 47.369 qs_mol_dyn_low 1 2.0 0.003 0.003 44.413 47.099 qs_forces 11 3.9 0.002 0.002 43.881 43.882 qs_energies 11 4.9 0.001 0.001 41.809 41.813 scf_env_do_scf 11 5.9 0.000 0.001 35.563 35.564 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 30.571 30.572 velocity_verlet 10 3.0 0.002 0.002 23.150 23.171 qs_scf_new_mos 108 7.5 0.001 0.001 18.331 18.400 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.331 18.400 dbcsr_multiply_generic 2286 12.5 0.095 0.098 17.766 17.988 ot_scf_mini 108 9.5 0.002 0.002 17.327 17.381 multiply_cannon 2286 13.5 0.235 0.246 12.436 13.901 multiply_cannon_loop 2286 14.5 0.331 0.344 11.150 11.800 ot_mini 108 10.5 0.001 0.001 9.274 9.343 rebuild_ks_matrix 119 8.3 0.000 0.000 8.750 8.842 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.015 8.749 8.842 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.840 7.923 qs_ot_get_derivative 108 11.5 0.001 0.001 7.538 7.588 multiply_cannon_multrec 9144 15.5 1.808 1.947 6.337 6.571 mp_waitall_1 115863 16.7 5.547 6.491 5.547 6.491 sum_up_and_integrate 119 10.3 0.038 0.041 5.820 5.828 integrate_v_rspace 119 11.3 0.003 0.003 5.782 5.790 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.712 5.728 calculate_rho_elec 119 8.7 0.060 0.061 5.711 5.728 qs_ot_get_p 119 10.4 0.001 0.001 5.555 5.629 init_scf_loop 11 6.9 0.000 0.000 4.943 4.944 init_scf_run 11 5.9 0.000 0.001 4.562 4.563 scf_env_initial_rho_setup 11 6.9 0.002 0.002 4.562 4.562 dbcsr_mm_accdrv_process 12550 15.8 3.282 4.262 4.427 4.547 rs_pw_transfer 974 11.9 0.008 0.009 4.342 4.497 density_rs2pw 119 9.7 0.004 0.004 3.783 3.926 make_m2s 4572 13.5 0.035 0.036 3.632 3.915 prepare_preconditioner 11 7.9 0.000 0.000 3.825 3.834 make_preconditioner 11 8.9 0.000 0.000 3.825 3.834 make_images 4572 14.5 0.268 0.301 3.541 3.825 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.627 3.688 qs_ot_p2m_diag 50 11.0 0.022 0.023 3.648 3.653 pw_transfer 1439 11.6 0.066 0.070 3.413 3.442 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 3.318 3.350 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.334 3.335 potential_pw2rs 119 12.3 0.010 0.011 3.209 3.226 md_write_output 11 3.9 0.020 0.319 0.201 3.191 md_output 10 3.0 0.000 0.000 0.203 3.189 fft3d_ps 1201 14.6 0.586 0.597 2.979 3.009 mp_max_l 33 2.8 2.692 2.872 2.692 2.872 write_trajectory 44 4.9 0.002 0.029 0.180 2.872 write_particle_coordinates 11 5.9 0.178 2.843 0.178 2.843 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.823 2.831 cp_fm_diag_elpa_base 50 14.0 2.784 2.810 2.820 2.828 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.637 2.657 calculate_first_density_matrix 1 7.0 0.000 0.000 2.614 2.615 fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 2.408 2.441 calculate_dm_sparse 119 9.5 0.000 0.000 2.332 2.374 make_images_data 4572 15.5 0.039 0.042 1.822 2.352 hybrid_alltoall_any 4725 16.4 0.063 0.175 1.659 2.258 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 1.851 2.247 cp_fm_cholesky_invert 11 10.9 2.157 2.166 2.157 2.166 jit_kernel_multiply 10 15.7 1.106 2.161 1.106 2.161 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.099 2.130 grid_integrate_task_list 119 12.3 1.928 2.009 1.928 2.009 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.659 1.981 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.965 1.968 mp_alltoall_z22v 1201 16.6 1.845 1.917 1.845 1.917 make_images_sizes 4572 15.5 0.005 0.006 1.148 1.875 mp_alltoall_i44 4572 16.5 1.142 1.870 1.142 1.870 wfi_extrapolate 11 7.9 0.001 0.001 1.859 1.859 mp_alltoall_d11v 2130 13.8 1.661 1.758 1.661 1.758 ot_diis_step 108 11.5 0.013 0.013 1.662 1.663 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.598 1.628 mp_sum_l 7207 12.9 1.275 1.623 1.275 1.623 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.459 1.536 apply_single 119 13.6 0.000 0.000 1.458 1.536 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.472 1.482 grid_collocate_task_list 119 9.7 1.337 1.467 1.337 1.467 mp_allgather_i34 2286 14.5 0.609 1.411 0.609 1.411 mp_sendrecv_dv 5355 12.7 1.347 1.384 1.347 1.384 qs_energies_init_hamiltonians 11 5.9 0.002 0.005 1.301 1.302 yz_to_x 606 15.1 0.256 0.267 1.185 1.219 x_to_yz 595 16.2 0.280 0.291 1.196 1.203 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.092 1.126 dbcsr_complete_redistribute 329 12.2 0.157 0.169 1.035 1.096 cp_fm_cholesky_decompose 22 10.9 1.074 1.078 1.074 1.078 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.042 1.049 acc_transpose_blocks 9144 15.5 0.039 0.039 1.000 1.006 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=47.369000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=571.181818, yerr=4.647936 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 764.841984E+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 0.021 0.048 60.172 60.173 qs_mol_dyn_low 1 2.0 0.003 0.003 59.859 59.865 qs_forces 11 3.9 0.002 0.002 59.777 59.778 qs_energies 11 4.9 0.001 0.001 57.352 57.363 scf_env_do_scf 11 5.9 0.001 0.001 50.139 50.139 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 38.406 38.408 velocity_verlet 10 3.0 0.002 0.002 34.215 34.222 dbcsr_multiply_generic 2286 12.5 0.103 0.105 24.578 25.043 qs_scf_new_mos 108 7.5 0.001 0.001 24.233 24.354 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.232 24.353 ot_scf_mini 108 9.5 0.002 0.002 22.776 22.891 multiply_cannon 2286 13.5 0.316 0.328 17.445 19.360 multiply_cannon_loop 2286 14.5 0.350 0.355 15.490 17.106 ot_mini 108 10.5 0.001 0.001 13.234 13.442 init_scf_loop 11 6.9 0.000 0.000 11.682 11.687 qs_ot_get_derivative 108 11.5 0.001 0.001 10.608 10.726 rebuild_ks_matrix 119 8.3 0.000 0.000 10.287 10.475 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 10.286 10.475 prepare_preconditioner 11 7.9 0.000 0.000 10.293 10.311 make_preconditioner 11 8.9 0.000 0.000 10.293 10.311 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.637 10.100 multiply_cannon_multrec 9144 15.5 3.881 5.189 9.345 9.507 qs_ks_update_qs_env 119 7.6 0.001 0.001 9.268 9.439 mp_waitall_1 94719 16.7 7.226 9.423 7.226 9.423 dbcsr_mm_accdrv_process 12550 15.8 4.213 5.580 5.338 6.697 qs_rho_update_rho_low 119 7.7 0.001 0.001 6.459 6.479 calculate_rho_elec 119 8.7 0.118 0.121 6.459 6.479 sum_up_and_integrate 119 10.3 0.065 0.067 6.034 6.041 integrate_v_rspace 119 11.3 0.003 0.003 5.968 5.975 qs_ot_get_p 119 10.4 0.001 0.001 5.718 5.939 make_m2s 4572 13.5 0.039 0.039 4.671 5.214 make_images 4572 14.5 0.354 0.381 4.550 5.093 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 3.555 5.083 init_scf_run 11 5.9 0.000 0.001 4.900 4.900 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.899 4.900 cp_fm_upper_to_full 72 14.2 3.259 4.776 3.259 4.776 pw_transfer 1439 11.6 0.068 0.069 4.558 4.575 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 4.460 4.476 fft3d_ps 1201 14.6 0.611 0.621 4.084 4.101 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.642 4.073 density_rs2pw 119 9.7 0.004 0.004 4.032 4.045 cp_fm_cholesky_invert 11 10.9 3.736 3.747 3.736 3.747 make_images_data 4572 15.5 0.043 0.046 2.761 3.679 rs_pw_transfer 974 11.9 0.009 0.009 3.537 3.592 qs_ot_p2m_diag 50 11.0 0.043 0.044 3.569 3.573 fft_wrap_pw1pw2_140 487 13.2 0.096 0.098 3.546 3.559 dbcsr_complete_redistribute 329 12.2 0.271 0.277 2.613 3.497 hybrid_alltoall_any 4725 16.4 0.087 0.147 2.505 3.345 mp_sum_l 7207 12.9 1.915 3.309 1.915 3.309 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.137 3.139 potential_pw2rs 119 12.3 0.014 0.014 3.039 3.049 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.065 2.957 calculate_dm_sparse 119 9.5 0.000 0.000 2.837 2.868 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.692 2.860 apply_single 119 13.6 0.000 0.000 2.692 2.860 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.749 2.816 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.597 2.598 cp_fm_diag_elpa_base 50 14.0 2.424 2.485 2.593 2.594 mp_alltoall_i22 627 13.8 1.655 2.588 1.655 2.588 mp_alltoall_z22v 1201 16.6 2.524 2.572 2.524 2.572 calculate_first_density_matrix 1 7.0 0.000 0.000 2.552 2.553 ot_diis_step 108 11.5 0.014 0.015 2.537 2.537 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.651 2.523 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.245 2.246 wfi_extrapolate 11 7.9 0.001 0.001 2.245 2.245 grid_integrate_task_list 119 12.3 2.173 2.185 2.173 2.185 mp_alltoall_d11v 2130 13.8 2.094 2.136 2.094 2.136 jit_kernel_multiply 10 15.8 1.097 2.055 1.097 2.055 mp_allgather_i34 2286 14.5 0.901 2.035 0.901 2.035 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.832 1.881 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.874 1.875 yz_to_x 606 15.1 0.457 0.469 1.822 1.846 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.741 1.807 make_images_sizes 4572 15.5 0.005 0.005 0.959 1.694 mp_alltoall_i44 4572 16.5 0.954 1.689 0.954 1.689 x_to_yz 595 16.2 0.479 0.491 1.638 1.641 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.584 1.602 grid_collocate_task_list 119 9.7 1.571 1.589 1.571 1.589 cp_fm_cholesky_decompose 22 10.9 1.483 1.494 1.483 1.494 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.239 1.255 qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.205 1.222 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=60.173000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=715.727273, yerr=14.796135 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 501.854208E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.071 0.160 112.578 112.579 qs_mol_dyn_low 1 2.0 0.003 0.007 111.917 111.931 qs_forces 11 3.9 0.007 0.035 109.343 109.348 qs_energies 11 4.9 0.005 0.032 105.807 105.830 scf_env_do_scf 11 5.9 0.000 0.001 94.786 94.789 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 84.491 84.493 qs_scf_new_mos 99 7.5 0.000 0.001 59.933 60.068 qs_scf_loop_do_ot 99 8.5 0.001 0.001 59.932 60.067 dbcsr_multiply_generic 2055 12.4 0.117 0.121 57.412 57.850 velocity_verlet 10 3.0 0.001 0.003 57.790 57.817 ot_scf_mini 99 9.5 0.002 0.003 57.195 57.289 multiply_cannon 2055 13.4 0.184 0.191 44.365 45.731 multiply_cannon_loop 2055 14.4 1.514 1.549 42.453 43.587 ot_mini 99 10.5 0.001 0.001 31.040 31.140 qs_ot_get_derivative 99 11.5 0.001 0.002 24.098 24.182 rebuild_ks_matrix 110 8.3 0.000 0.000 18.920 18.988 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.017 18.920 18.987 multiply_cannon_multrec 49320 15.4 11.915 12.554 17.187 17.792 qs_ot_get_p 110 10.4 0.001 0.001 16.761 16.833 mp_waitall_1 220248 16.4 15.503 16.770 15.503 16.770 qs_ks_update_qs_env 110 7.6 0.001 0.001 16.619 16.681 qs_ot_p2m_diag 48 11.0 0.012 0.018 12.182 12.254 qs_rho_update_rho_low 110 7.6 0.001 0.002 10.695 10.828 calculate_rho_elec 110 8.6 0.021 0.026 10.694 10.828 cp_dbcsr_syevd 48 12.0 0.002 0.003 10.681 10.682 sum_up_and_integrate 110 10.3 0.036 0.044 10.349 10.364 integrate_v_rspace 110 11.3 0.003 0.005 10.313 10.334 multiply_cannon_sync_h2d 49320 15.4 9.620 10.253 9.620 10.253 init_scf_loop 11 6.9 0.001 0.007 10.214 10.217 cp_fm_diag_elpa 48 13.0 0.000 0.000 9.461 9.485 cp_fm_diag_elpa_base 48 14.0 9.416 9.448 9.457 9.481 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.226 8.746 init_scf_run 11 5.9 0.000 0.001 8.335 8.336 scf_env_initial_rho_setup 11 6.9 0.001 0.002 8.335 8.335 multiply_cannon_metrocomm3 49320 15.4 0.078 0.080 6.854 8.054 rs_pw_transfer 902 11.9 0.011 0.013 7.410 7.969 density_rs2pw 110 9.6 0.004 0.005 7.347 7.858 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 7.751 7.794 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.310 7.746 apply_single 110 13.6 0.000 0.000 7.309 7.746 prepare_preconditioner 11 7.9 0.000 0.001 7.490 7.503 make_preconditioner 11 8.9 0.000 0.002 7.490 7.503 pw_transfer 1331 11.6 0.056 0.067 7.369 7.499 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 7.280 7.414 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.168 7.247 make_m2s 4110 13.4 0.062 0.064 7.066 7.217 make_images 4110 14.4 0.180 0.193 6.967 7.118 fft3d_ps 1111 14.6 0.777 0.878 6.816 6.939 ot_diis_step 99 11.5 0.006 0.008 6.682 6.682 mp_sum_l 6514 12.8 5.549 6.656 5.549 6.656 fft_wrap_pw1pw2_140 451 13.1 0.164 0.186 5.658 5.797 potential_pw2rs 110 12.3 0.006 0.007 5.638 5.733 multiply_cannon_metrocomm1 49320 15.4 0.063 0.065 3.934 5.458 dbcsr_mm_accdrv_process 87628 16.1 2.007 2.100 5.151 5.433 mp_alltoall_z22v 1111 16.6 4.913 5.236 4.913 5.236 wfi_extrapolate 11 7.9 0.001 0.003 5.207 5.207 calculate_dm_sparse 110 9.5 0.000 0.001 4.209 4.327 cp_fm_cholesky_invert 11 10.9 4.081 4.092 4.081 4.092 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.036 4.044 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.935 3.999 mp_alltoall_d11v 2046 13.8 3.129 3.590 3.129 3.590 make_images_sizes 4110 15.4 0.004 0.005 2.589 3.492 mp_alltoall_i44 4110 16.4 2.584 3.488 2.584 3.488 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.413 3.455 grid_integrate_task_list 110 12.3 3.209 3.419 3.209 3.419 make_images_data 4110 15.4 0.043 0.046 2.994 3.377 calculate_first_density_matrix 1 7.0 0.000 0.003 2.999 3.002 yz_to_x 341 15.4 0.211 0.241 2.710 2.905 hybrid_alltoall_any 4261 16.3 0.081 0.457 2.491 2.894 mp_waitany 14300 13.8 2.307 2.890 2.307 2.890 jit_kernel_multiply 13 15.9 2.860 2.886 2.860 2.886 mp_sum_dm 438 4.9 2.725 2.765 2.725 2.765 x_to_yz 330 15.4 0.262 0.315 2.667 2.689 cp_fm_cholesky_decompose 22 10.9 2.570 2.577 2.570 2.577 update_particle_set 20 4.0 0.000 0.000 2.518 2.545 md_write_output 11 3.9 0.010 0.888 0.029 2.545 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.455 2.470 acc_transpose_blocks 49320 15.4 0.220 0.228 2.234 2.336 grid_collocate_task_list 110 9.6 2.083 2.309 2.083 2.309 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=112.579000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.454545, yerr=2.387986 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 592.412672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2202904. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.091 73.319 73.321 qs_mol_dyn_low 1 2.0 0.004 0.006 72.856 72.866 qs_forces 11 3.9 0.006 0.028 72.776 72.785 qs_energies 11 4.9 0.008 0.040 69.387 69.394 scf_env_do_scf 11 5.9 0.001 0.001 60.143 60.147 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 51.652 51.653 dbcsr_multiply_generic 2055 12.4 0.117 0.121 38.554 38.775 velocity_verlet 10 3.0 0.001 0.003 38.014 38.015 qs_scf_new_mos 99 7.5 0.001 0.001 34.730 34.868 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.729 34.867 ot_scf_mini 99 9.5 0.003 0.004 33.041 33.178 multiply_cannon 2055 13.4 0.223 0.246 31.437 32.875 multiply_cannon_loop 2055 14.4 0.922 0.945 29.984 30.944 ot_mini 99 10.5 0.001 0.001 18.853 18.985 multiply_cannon_multrec 24660 15.4 7.626 9.514 13.862 15.587 rebuild_ks_matrix 110 8.3 0.000 0.000 14.160 14.300 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 14.159 14.300 qs_ot_get_derivative 99 11.5 0.001 0.002 12.979 13.120 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.487 12.612 mp_waitall_1 176588 16.5 7.945 10.628 7.945 10.628 init_scf_loop 11 6.9 0.002 0.012 8.450 8.451 multiply_cannon_metrocomm3 24660 15.4 0.068 0.071 5.308 8.411 multiply_cannon_sync_h2d 24660 15.4 7.045 7.985 7.045 7.985 qs_ot_get_p 110 10.4 0.001 0.001 7.431 7.604 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.555 7.278 apply_single 110 13.6 0.000 0.001 6.554 7.278 sum_up_and_integrate 110 10.3 0.053 0.060 6.893 6.906 integrate_v_rspace 110 11.3 0.003 0.003 6.840 6.854 init_scf_run 11 5.9 0.000 0.001 6.691 6.692 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.691 6.692 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.523 6.535 calculate_rho_elec 110 8.6 0.040 0.048 6.522 6.534 dbcsr_mm_accdrv_process 52282 16.1 4.690 5.679 6.077 6.411 prepare_preconditioner 11 7.9 0.000 0.001 6.363 6.387 make_preconditioner 11 8.9 0.000 0.001 6.363 6.387 make_full_inverse_cholesky 11 9.9 0.000 0.001 5.929 6.086 ot_diis_step 99 11.5 0.011 0.013 5.811 5.812 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.844 5.553 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.326 5.348 make_m2s 4110 13.4 0.057 0.060 4.456 4.965 make_images 4110 14.4 0.399 0.441 4.347 4.853 cp_dbcsr_syevd 48 12.0 0.003 0.005 4.851 4.851 cp_fm_diag_elpa 48 13.0 0.000 0.002 4.165 4.178 cp_fm_diag_elpa_base 48 14.0 4.113 4.130 4.160 4.173 pw_transfer 1331 11.6 0.066 0.074 4.010 4.153 density_rs2pw 110 9.6 0.004 0.006 3.668 4.135 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.903 4.049 rs_pw_transfer 902 11.9 0.012 0.013 3.367 3.896 wfi_extrapolate 11 7.9 0.001 0.001 3.672 3.672 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.616 3.618 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.405 3.474 fft3d_ps 1111 14.6 1.109 1.329 3.254 3.391 grid_integrate_task_list 110 12.3 3.138 3.371 3.138 3.371 fft_wrap_pw1pw2_140 451 13.1 0.203 0.224 3.101 3.253 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.062 3.111 cp_fm_cholesky_invert 11 10.9 3.086 3.095 3.086 3.095 calculate_dm_sparse 110 9.5 0.001 0.001 3.001 3.032 calculate_first_density_matrix 1 7.0 0.001 0.003 2.882 2.885 make_images_data 4110 15.4 0.046 0.050 2.404 2.885 hybrid_alltoall_any 4261 16.3 0.103 0.443 2.136 2.876 potential_pw2rs 110 12.3 0.008 0.009 2.717 2.736 mp_sum_l 6514 12.8 2.032 2.712 2.032 2.712 grid_collocate_task_list 110 9.6 2.052 2.475 2.052 2.475 jit_kernel_multiply 11 16.3 1.033 2.162 1.033 2.162 mp_alltoall_d11v 2046 13.8 1.855 2.158 1.855 2.158 qs_ot_get_orbitals 99 10.5 0.000 0.001 2.027 2.053 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.954 1.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.849 1.861 mp_waitany 10164 13.8 1.304 1.859 1.304 1.859 mp_allgather_i34 2055 14.4 0.779 1.825 0.779 1.825 acc_transpose_blocks 24660 15.4 0.113 0.116 1.631 1.663 multiply_cannon_metrocomm4 22605 15.4 0.078 0.083 0.783 1.659 dbcsr_complete_redistribute 325 12.2 0.285 0.393 1.366 1.641 cp_fm_cholesky_decompose 22 10.9 1.603 1.608 1.603 1.608 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.551 1.560 mp_alltoall_z22v 1111 16.6 1.424 1.542 1.424 1.542 mp_irecv_dv 57340 16.2 0.655 1.537 0.655 1.537 rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.223 1.031 1.535 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.477 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=73.321000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.454545, yerr=7.463409 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 660.516864E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.044 84.405 84.406 qs_mol_dyn_low 1 2.0 0.003 0.003 83.801 83.811 qs_forces 11 3.9 0.003 0.004 83.191 83.192 qs_energies 11 4.9 0.001 0.001 79.515 79.539 scf_env_do_scf 11 5.9 0.000 0.001 70.053 70.053 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 56.104 56.105 velocity_verlet 10 3.0 0.002 0.002 45.667 45.685 dbcsr_multiply_generic 2055 12.4 0.112 0.118 35.967 37.468 qs_scf_new_mos 99 7.5 0.001 0.001 37.160 37.306 qs_scf_loop_do_ot 99 8.5 0.001 0.001 37.159 37.305 ot_scf_mini 99 9.5 0.002 0.003 35.495 35.653 multiply_cannon 2055 13.4 0.215 0.225 25.111 28.752 multiply_cannon_loop 2055 14.4 0.618 0.633 22.988 26.884 ot_mini 99 10.5 0.001 0.001 19.273 19.472 mp_waitall_1 139946 16.5 11.354 17.779 11.354 17.779 rebuild_ks_matrix 110 8.3 0.000 0.000 14.932 15.425 qs_ks_build_kohn_sham_matrix 110 9.3 0.020 0.033 14.932 15.425 qs_ot_get_derivative 99 11.5 0.001 0.001 13.919 14.069 init_scf_loop 11 6.9 0.000 0.000 13.893 13.895 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.141 13.579 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 6.121 12.487 prepare_preconditioner 11 7.9 0.000 0.000 11.787 11.821 make_preconditioner 11 8.9 0.000 0.000 11.787 11.821 make_full_inverse_cholesky 11 9.9 0.000 0.000 11.011 11.457 multiply_cannon_multrec 16440 15.4 3.659 4.977 9.433 10.654 qs_ot_get_p 110 10.4 0.001 0.001 10.399 10.622 sum_up_and_integrate 110 10.3 0.060 0.061 8.517 8.532 integrate_v_rspace 110 11.3 0.003 0.003 8.457 8.472 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.048 8.099 calculate_rho_elec 110 8.6 0.059 0.059 8.048 8.098 qs_ot_p2m_diag 48 11.0 0.042 0.044 7.391 7.417 make_m2s 4110 13.4 0.050 0.053 6.319 6.950 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.836 6.837 make_images 4110 14.4 0.401 0.528 6.202 6.832 init_scf_run 11 5.9 0.000 0.001 6.799 6.799 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.798 6.799 rs_pw_transfer 902 11.9 0.010 0.011 5.117 6.230 density_rs2pw 110 9.6 0.004 0.004 4.880 6.073 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.845 5.855 cp_fm_diag_elpa_base 48 14.0 5.751 5.798 5.843 5.853 cp_fm_cholesky_invert 11 10.9 5.834 5.848 5.834 5.848 dbcsr_mm_accdrv_process 34862 16.1 4.745 5.431 5.640 5.823 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.336 5.707 apply_single 110 13.6 0.000 0.000 5.335 5.707 mp_sum_l 6514 12.8 4.014 5.297 4.014 5.297 ot_diis_step 99 11.5 0.011 0.012 5.108 5.108 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.489 5.089 pw_transfer 1331 11.6 0.066 0.073 4.902 4.940 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.794 4.835 make_images_data 4110 15.4 0.043 0.048 3.492 4.446 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.169 4.244 wfi_extrapolate 11 7.9 0.001 0.001 4.146 4.146 fft3d_ps 1111 14.6 1.098 1.112 4.100 4.140 multiply_cannon_sync_h2d 16440 15.4 3.583 4.139 3.583 4.139 potential_pw2rs 110 12.3 0.011 0.012 3.981 4.001 hybrid_alltoall_any 4261 16.3 0.106 0.375 2.914 3.962 fft_wrap_pw1pw2_140 451 13.1 0.207 0.212 3.657 3.697 grid_integrate_task_list 110 12.3 3.161 3.467 3.161 3.467 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.257 3.260 cp_fm_cholesky_decompose 22 10.9 3.226 3.242 3.226 3.242 mp_alltoall_d11v 2046 13.8 2.744 3.231 2.744 3.231 calculate_dm_sparse 110 9.5 0.001 0.001 3.010 3.054 mp_waitany 17072 13.8 1.727 2.941 1.727 2.941 mp_allgather_i34 2055 14.4 1.436 2.875 1.436 2.875 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.640 2.823 multiply_cannon_metrocomm4 14385 15.4 0.047 0.052 0.910 2.624 dbcsr_complete_redistribute 325 12.2 0.302 0.343 2.060 2.619 calculate_first_density_matrix 1 7.0 0.000 0.000 2.526 2.532 mp_irecv_dv 48980 15.7 0.840 2.497 0.840 2.497 grid_collocate_task_list 110 9.6 2.079 2.445 2.079 2.445 mp_alltoall_z22v 1111 16.6 2.235 2.283 2.235 2.283 make_images_sizes 4110 15.4 0.005 0.005 1.466 2.282 mp_alltoall_i44 4110 16.4 1.461 2.277 1.461 2.277 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.178 1.028 2.198 qs_ot_get_orbitals 99 10.5 0.000 0.001 2.001 2.130 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.996 2.055 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 2.029 2.030 cp_fm_upper_to_full 70 14.2 1.500 1.982 1.500 1.982 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.298 1.854 mp_sum_d 3887 11.9 1.370 1.801 1.370 1.801 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=84.406000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.090909, yerr=8.753748 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 724.004864E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.059 83.534 83.534 qs_mol_dyn_low 1 2.0 0.003 0.003 83.000 83.016 qs_forces 11 3.9 0.003 0.005 82.362 82.363 qs_energies 11 4.9 0.001 0.001 78.577 78.581 scf_env_do_scf 11 5.9 0.000 0.001 69.011 69.014 scf_env_do_scf_inner_loop 99 6.5 0.004 0.042 52.891 52.892 velocity_verlet 10 3.0 0.002 0.002 46.936 46.961 qs_scf_new_mos 99 7.5 0.001 0.001 34.268 34.406 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.268 34.406 dbcsr_multiply_generic 2055 12.4 0.116 0.122 33.406 33.636 ot_scf_mini 99 9.5 0.003 0.003 32.483 32.611 multiply_cannon 2055 13.4 0.244 0.263 23.574 25.082 multiply_cannon_loop 2055 14.4 0.884 0.905 21.745 22.411 ot_mini 99 10.5 0.001 0.001 17.105 17.241 init_scf_loop 11 6.9 0.000 0.000 16.053 16.054 rebuild_ks_matrix 110 8.3 0.000 0.000 14.294 14.423 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.293 14.423 prepare_preconditioner 11 7.9 0.000 0.000 14.077 14.091 make_preconditioner 11 8.9 0.000 0.000 14.077 14.091 multiply_cannon_multrec 24660 15.4 4.130 6.600 12.628 13.794 make_full_inverse_cholesky 11 9.9 0.000 0.000 12.110 13.726 qs_ot_get_derivative 99 11.5 0.001 0.001 12.730 12.855 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.637 12.749 qs_ot_get_p 110 10.4 0.001 0.001 9.863 10.030 mp_waitall_1 121746 16.5 7.015 9.377 7.015 9.377 dbcsr_mm_accdrv_process 52304 16.0 6.873 8.158 8.352 9.244 sum_up_and_integrate 110 10.3 0.067 0.070 8.238 8.257 integrate_v_rspace 110 11.3 0.003 0.003 8.170 8.188 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.092 8.119 calculate_rho_elec 110 8.6 0.077 0.081 8.092 8.119 make_m2s 4110 13.4 0.061 0.063 7.550 7.933 make_images 4110 14.4 0.575 0.694 7.406 7.790 qs_ot_p2m_diag 48 11.0 0.055 0.064 7.105 7.128 init_scf_run 11 5.9 0.000 0.001 6.549 6.550 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.549 6.550 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.469 6.471 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.454 5.464 cp_fm_diag_elpa_base 48 14.0 5.255 5.347 5.450 5.461 density_rs2pw 110 9.6 0.004 0.004 4.790 5.293 cp_fm_upper_to_full 70 14.2 3.597 5.293 3.597 5.293 rs_pw_transfer 902 11.9 0.010 0.011 4.600 5.181 pw_transfer 1331 11.6 0.065 0.074 5.001 5.068 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.895 4.966 cp_fm_cholesky_invert 11 10.9 4.852 4.861 4.852 4.861 dbcsr_complete_redistribute 325 12.2 0.405 0.471 3.352 4.642 make_images_data 4110 15.4 0.046 0.050 3.874 4.592 ot_diis_step 99 11.5 0.011 0.012 4.303 4.303 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.147 4.272 apply_single 110 13.6 0.000 0.000 4.147 4.272 fft3d_ps 1111 14.6 1.101 1.144 4.191 4.250 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.121 4.185 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.100 4.173 hybrid_alltoall_any 4261 16.3 0.121 0.456 3.160 3.928 fft_wrap_pw1pw2_140 451 13.1 0.198 0.209 3.832 3.907 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.542 3.836 wfi_extrapolate 11 7.9 0.001 0.001 3.805 3.806 potential_pw2rs 110 12.3 0.012 0.013 3.650 3.691 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.607 3.506 grid_integrate_task_list 110 12.3 3.213 3.493 3.213 3.493 multiply_cannon_sync_h2d 24660 15.4 3.124 3.333 3.124 3.333 cp_fm_cholesky_decompose 22 10.9 3.291 3.326 3.291 3.326 mp_alltoall_i22 605 13.7 1.918 3.256 1.918 3.256 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.958 3.211 calculate_dm_sparse 110 9.5 0.001 0.001 3.177 3.196 mp_alltoall_d11v 2046 13.8 2.743 3.130 2.743 3.130 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.065 3.068 calculate_first_density_matrix 1 7.0 0.000 0.000 2.606 2.609 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.541 2.582 grid_collocate_task_list 110 9.6 2.182 2.450 2.182 2.450 mp_alltoall_z22v 1111 16.6 2.230 2.367 2.230 2.367 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.339 2.341 make_images_sizes 4110 15.4 0.005 0.005 1.434 2.323 mp_alltoall_i44 4110 16.4 1.430 2.318 1.430 2.318 mp_sum_l 6514 12.8 1.650 2.205 1.650 2.205 mp_allgather_i34 2055 14.4 0.926 2.093 0.926 2.093 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.006 2.032 mp_waitany 13376 13.8 1.534 1.999 1.534 1.999 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.910 1.924 jit_kernel_multiply 10 15.8 1.145 1.907 1.145 1.907 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.600 1.700 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.665 1.678 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=83.534000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.090909, yerr=7.191593 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 820.359168E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.031 76.257 76.258 qs_mol_dyn_low 1 2.0 0.003 0.003 75.896 75.904 qs_forces 11 3.9 0.003 0.003 75.818 75.821 qs_energies 11 4.9 0.001 0.001 71.691 71.699 scf_env_do_scf 11 5.9 0.000 0.001 61.746 61.746 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 49.227 49.228 velocity_verlet 10 3.0 0.002 0.002 42.369 42.372 qs_scf_new_mos 99 7.5 0.001 0.001 30.526 30.602 qs_scf_loop_do_ot 99 8.5 0.001 0.001 30.525 30.601 dbcsr_multiply_generic 2055 12.4 0.108 0.113 29.043 29.397 ot_scf_mini 99 9.5 0.002 0.002 28.923 28.985 multiply_cannon 2055 13.4 0.253 0.267 20.329 21.998 multiply_cannon_loop 2055 14.4 0.322 0.335 18.016 18.873 ot_mini 99 10.5 0.001 0.001 14.709 14.766 rebuild_ks_matrix 110 8.3 0.000 0.000 14.293 14.437 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.292 14.436 mp_waitall_1 103326 16.6 9.752 12.846 9.752 12.846 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.663 12.791 init_scf_loop 11 6.9 0.000 0.000 12.443 12.445 qs_ot_get_derivative 99 11.5 0.001 0.001 10.419 10.477 prepare_preconditioner 11 7.9 0.000 0.000 10.455 10.467 make_preconditioner 11 8.9 0.000 0.000 10.454 10.467 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.870 10.038 qs_ot_get_p 110 10.4 0.001 0.001 9.434 9.519 multiply_cannon_multrec 8220 15.4 3.442 4.700 7.791 8.621 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.310 8.356 calculate_rho_elec 110 8.6 0.116 0.116 8.310 8.355 sum_up_and_integrate 110 10.3 0.080 0.082 8.325 8.340 integrate_v_rspace 110 11.3 0.003 0.003 8.245 8.259 make_m2s 4110 13.4 0.039 0.040 6.423 7.225 make_images 4110 14.4 0.638 0.690 6.290 7.093 qs_ot_p2m_diag 48 11.0 0.081 0.085 6.954 6.963 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.393 6.393 init_scf_run 11 5.9 0.000 0.001 6.382 6.382 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.381 6.382 cp_fm_cholesky_invert 11 10.9 6.040 6.049 6.040 6.049 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.291 5.691 pw_transfer 1331 11.6 0.066 0.071 5.483 5.508 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.452 5.461 cp_fm_diag_elpa_base 48 14.0 5.380 5.411 5.449 5.457 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 5.375 5.399 dbcsr_mm_accdrv_process 17442 15.9 2.777 4.006 4.216 5.392 density_rs2pw 110 9.6 0.004 0.004 4.702 5.103 make_images_data 4110 15.4 0.038 0.044 3.699 4.983 hybrid_alltoall_any 4261 16.3 0.200 0.857 3.399 4.778 fft3d_ps 1111 14.6 1.164 1.210 4.619 4.639 rs_pw_transfer 902 11.9 0.010 0.010 4.006 4.445 fft_wrap_pw1pw2_140 451 13.1 0.215 0.225 4.340 4.369 ot_diis_step 99 11.5 0.012 0.012 4.189 4.189 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.986 4.155 apply_single 110 13.6 0.000 0.000 3.986 4.155 wfi_extrapolate 11 7.9 0.001 0.001 3.910 3.911 grid_integrate_task_list 110 12.3 3.353 3.612 3.353 3.612 mp_alltoall_d11v 2046 13.8 2.942 3.455 2.942 3.455 potential_pw2rs 110 12.3 0.015 0.015 3.436 3.451 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.116 3.150 mp_allgather_i34 2055 14.4 1.484 3.149 1.484 3.149 multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 2.268 3.130 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.010 3.043 calculate_dm_sparse 110 9.5 0.001 0.001 2.911 2.983 multiply_cannon_sync_h2d 8220 15.4 2.862 2.978 2.862 2.978 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.866 2.871 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.829 2.831 cp_fm_cholesky_decompose 22 10.9 2.733 2.745 2.733 2.745 grid_collocate_task_list 110 9.6 2.303 2.594 2.303 2.594 mp_alltoall_z22v 1111 16.6 2.343 2.387 2.343 2.387 make_images_sizes 4110 15.4 0.005 0.005 1.305 2.370 mp_alltoall_i44 4110 16.4 1.300 2.365 1.300 2.365 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.300 2.364 calculate_first_density_matrix 1 7.0 0.000 0.000 2.339 2.342 dbcsr_complete_redistribute 325 12.2 0.538 0.557 2.062 2.217 mp_sum_l 6514 12.8 1.602 2.091 1.602 2.091 mp_waitany 9240 13.8 1.638 2.076 1.638 2.076 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.995 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.970 1.988 jit_kernel_multiply 9 15.8 1.130 1.892 1.130 1.892 rs_gather_matrices 110 12.3 0.326 0.374 1.336 1.840 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.667 1.793 yz_to_x 561 15.1 0.524 0.536 1.736 1.764 x_to_yz 550 16.1 0.575 0.588 1.706 1.727 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.633 1.685 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.614 1.653 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.574 1.595 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=76.258000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=772.454545, yerr=10.003305 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 1.329115E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.038 92.006 92.006 qs_mol_dyn_low 1 2.0 0.003 0.003 91.621 91.648 qs_forces 11 3.9 0.003 0.003 91.391 91.392 qs_energies 11 4.9 0.001 0.001 87.122 87.123 scf_env_do_scf 11 5.9 0.001 0.001 76.684 76.685 velocity_verlet 10 3.0 0.002 0.002 58.481 58.507 scf_env_do_scf_inner_loop 99 6.5 0.004 0.008 46.853 46.855 dbcsr_multiply_generic 2055 12.4 0.120 0.124 29.769 29.835 init_scf_loop 11 6.9 0.000 0.000 29.752 29.754 qs_scf_new_mos 99 7.5 0.001 0.001 27.843 27.876 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.842 27.875 prepare_preconditioner 11 7.9 0.000 0.000 27.655 27.663 make_preconditioner 11 8.9 0.000 0.000 27.655 27.663 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.725 27.121 ot_scf_mini 99 9.5 0.002 0.002 26.054 26.094 multiply_cannon 2055 13.4 0.346 0.364 22.226 23.357 multiply_cannon_loop 2055 14.4 0.342 0.344 20.262 20.643 cp_fm_upper_to_full 70 14.2 12.977 18.627 12.977 18.627 rebuild_ks_matrix 110 8.3 0.001 0.001 14.634 14.665 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.016 14.634 14.665 ot_mini 99 10.5 0.001 0.001 14.319 14.353 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.231 13.259 dbcsr_complete_redistribute 325 12.2 1.024 1.056 7.597 10.911 multiply_cannon_multrec 8220 15.4 4.429 4.630 9.822 9.912 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.511 9.816 qs_ot_get_derivative 99 11.5 0.001 0.001 9.674 9.714 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.915 9.184 mp_waitall_1 84994 16.7 8.160 9.097 8.160 9.097 mp_alltoall_i22 605 13.7 5.540 8.856 5.540 8.856 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.095 8.125 calculate_rho_elec 110 8.6 0.227 0.228 8.094 8.124 sum_up_and_integrate 110 10.3 0.150 0.151 7.637 7.649 integrate_v_rspace 110 11.3 0.004 0.004 7.487 7.500 qs_ot_get_p 110 10.4 0.001 0.001 6.373 6.403 make_m2s 4110 13.4 0.044 0.044 5.680 6.314 init_scf_run 11 5.9 0.000 0.001 6.127 6.127 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.127 6.127 make_images 4110 14.4 0.883 0.939 5.490 6.122 cp_fm_cholesky_invert 11 10.9 5.947 5.952 5.947 5.952 pw_transfer 1331 11.6 0.075 0.076 5.573 5.582 dbcsr_mm_accdrv_process 11614 15.7 3.336 3.640 5.250 5.486 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 5.456 5.465 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 5.009 5.434 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.763 5.208 apply_single 110 13.6 0.000 0.000 4.763 5.207 fft_wrap_pw1pw2_140 451 13.1 0.222 0.224 4.690 4.697 fft3d_ps 1111 14.6 1.301 1.308 4.649 4.663 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.645 4.653 ot_diis_step 99 11.5 0.015 0.016 4.618 4.618 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.169 4.169 density_rs2pw 110 9.6 0.004 0.004 4.061 4.096 hybrid_alltoall_any 4261 16.3 0.258 0.553 3.126 4.041 make_images_data 4110 15.4 0.042 0.045 3.190 4.007 multiply_cannon_sync_h2d 8220 15.4 3.945 3.950 3.945 3.950 grid_integrate_task_list 110 12.3 3.681 3.771 3.681 3.771 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.696 3.697 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.069 3.523 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.517 3.518 cp_fm_diag_elpa_base 48 14.0 2.961 3.172 3.515 3.515 wfi_extrapolate 11 7.9 0.001 0.001 3.454 3.454 calculate_dm_sparse 110 9.5 0.001 0.001 3.265 3.285 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.010 3.011 potential_pw2rs 110 12.3 0.021 0.021 2.693 2.700 grid_collocate_task_list 110 9.6 2.648 2.668 2.648 2.668 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.607 2.626 calculate_first_density_matrix 1 7.0 0.000 0.000 2.544 2.546 rs_pw_transfer 902 11.9 0.011 0.011 2.483 2.512 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.493 2.506 cp_fm_cholesky_decompose 22 10.9 2.279 2.299 2.279 2.299 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.211 2.268 mp_alltoall_d11v 2046 13.8 2.137 2.228 2.137 2.228 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.097 2.177 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.013 2.016 mp_allgather_i34 2055 14.4 0.733 1.958 0.733 1.958 qs_create_task_list 11 7.9 0.001 0.002 1.897 1.943 generate_qs_task_list 11 8.9 0.730 0.781 1.896 1.943 jit_kernel_multiply 10 15.3 1.714 1.934 1.714 1.934 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.854 1.896 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=92.006000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1192.181818, yerr=56.936676 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 630.018048E+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 4002 57767. MP_Allreduce 11004 802. MP_Sync 87 MP_Alltoall 2226 2520936. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.113 251.645 251.646 qs_mol_dyn_low 1 2.0 0.004 0.007 250.991 251.006 qs_forces 11 3.9 0.006 0.014 250.791 250.793 qs_energies 11 4.9 0.015 0.068 244.650 244.664 scf_env_do_scf 11 5.9 0.001 0.002 225.566 225.571 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 195.089 195.091 velocity_verlet 10 3.0 0.004 0.027 149.258 149.269 qs_scf_new_mos 117 7.6 0.001 0.001 147.486 147.706 qs_scf_loop_do_ot 117 8.6 0.001 0.001 147.485 147.705 ot_scf_mini 117 9.6 0.003 0.004 140.695 140.897 dbcsr_multiply_generic 2507 12.6 0.181 0.186 130.473 130.861 multiply_cannon 2507 13.6 0.246 0.256 103.330 104.623 multiply_cannon_loop 2507 14.6 2.074 2.120 100.178 101.265 ot_mini 117 10.6 0.001 0.001 70.764 70.997 qs_ot_get_p 128 10.4 0.001 0.001 47.353 47.562 qs_ot_get_derivative 117 11.6 0.001 0.002 45.874 46.083 multiply_cannon_multrec 60168 15.6 32.835 34.863 41.629 43.561 qs_ot_p2m_diag 83 11.4 0.079 0.091 38.963 39.018 rebuild_ks_matrix 128 8.3 0.001 0.001 38.185 38.456 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.021 38.185 38.455 mp_waitall_1 267128 16.5 34.311 37.408 34.311 37.408 cp_dbcsr_syevd 83 12.4 0.004 0.005 36.054 36.058 qs_ks_update_qs_env 128 7.6 0.001 0.001 34.459 34.736 cp_fm_diag_elpa 83 13.4 0.000 0.000 31.248 31.289 cp_fm_diag_elpa_base 83 14.4 31.063 31.146 31.241 31.280 init_scf_loop 11 6.9 0.006 0.045 30.369 30.371 multiply_cannon_sync_h2d 60168 15.6 26.655 28.504 26.655 28.504 prepare_preconditioner 11 7.9 0.000 0.000 25.215 25.264 make_preconditioner 11 8.9 0.000 0.001 25.215 25.264 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.444 25.030 apply_single 128 13.6 0.001 0.001 24.444 25.029 ot_diis_step 117 11.6 0.009 0.020 24.596 24.603 make_full_inverse_cholesky 11 9.9 0.000 0.000 24.306 24.597 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 21.873 22.000 sum_up_and_integrate 128 10.3 0.089 0.107 18.260 18.276 multiply_cannon_metrocomm3 60168 15.6 0.113 0.118 15.987 18.228 integrate_v_rspace 128 11.3 0.004 0.006 18.170 18.189 qs_rho_update_rho_low 128 7.7 0.001 0.002 17.910 18.061 calculate_rho_elec 128 8.7 0.046 0.065 17.910 18.060 make_m2s 5014 13.6 0.103 0.109 17.116 17.543 make_images 5014 14.6 0.405 0.423 16.935 17.369 cp_fm_cholesky_invert 11 10.9 15.047 15.057 15.047 15.057 density_rs2pw 128 9.7 0.006 0.007 11.141 14.383 init_scf_run 11 5.9 0.000 0.001 14.167 14.168 scf_env_initial_rho_setup 11 6.9 0.001 0.004 14.167 14.168 rs_pw_transfer 1046 11.9 0.016 0.018 10.807 14.067 pw_transfer 1547 11.6 0.077 0.097 10.785 11.194 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 10.578 10.994 wfi_extrapolate 11 7.9 0.001 0.003 10.646 10.646 multiply_cannon_metrocomm1 60168 15.6 0.091 0.095 7.846 10.422 mp_sum_l 7870 13.0 8.813 10.127 8.813 10.127 fft3d_ps 1291 14.7 2.101 2.867 9.381 9.706 make_images_data 5014 15.6 0.066 0.071 8.209 9.312 dbcsr_mm_accdrv_process 124484 16.2 3.219 3.330 8.366 8.864 calculate_dm_sparse 128 9.5 0.001 0.001 8.657 8.764 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.608 8.739 potential_pw2rs 128 12.3 0.009 0.011 8.355 8.546 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.315 8.433 hybrid_alltoall_any 5200 16.5 0.291 2.259 6.932 8.228 fft_wrap_pw1pw2_140 523 13.2 0.428 0.507 7.665 8.120 cp_fm_cholesky_decompose 22 10.9 7.716 7.731 7.716 7.731 grid_integrate_task_list 128 12.3 6.914 7.710 6.914 7.710 mp_alltoall_d11v 2415 14.1 5.426 7.281 5.426 7.281 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.007 7.017 mp_waitany 16020 13.9 3.157 6.329 3.157 6.329 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.966 6.033 make_images_sizes 5014 15.6 0.007 0.008 3.573 5.789 mp_alltoall_i44 5014 16.6 3.566 5.782 3.566 5.782 grid_collocate_task_list 128 9.7 4.552 5.780 4.552 5.780 rs_pw_transfer_RS2PW_140 139 11.5 0.280 0.294 2.281 5.525 mp_alltoall_z22v 1291 16.7 4.864 5.154 4.864 5.154 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=251.646000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.272727, yerr=6.916264 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 827.625472E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58220. MP_Allreduce 11003 967. MP_Sync 87 MP_Alltoall 1969 6097734. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.067 223.403 223.404 qs_mol_dyn_low 1 2.0 0.004 0.009 222.846 222.853 qs_forces 11 3.9 0.007 0.016 222.714 222.718 qs_energies 11 4.9 0.002 0.010 215.451 215.463 scf_env_do_scf 11 5.9 0.001 0.001 197.305 197.315 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 156.366 156.369 velocity_verlet 10 3.0 0.001 0.002 138.790 138.792 qs_scf_new_mos 117 7.6 0.001 0.001 110.514 110.925 qs_scf_loop_do_ot 117 8.6 0.001 0.001 110.514 110.924 ot_scf_mini 117 9.6 0.004 0.004 105.538 106.038 dbcsr_multiply_generic 2507 12.6 0.190 0.197 102.451 103.700 multiply_cannon 2507 13.6 0.480 0.539 78.930 83.825 multiply_cannon_loop 2507 14.6 1.251 1.284 75.143 78.024 ot_mini 117 10.6 0.001 0.001 53.794 54.249 mp_waitall_1 214728 16.6 28.623 42.761 28.623 42.761 init_scf_loop 11 6.9 0.002 0.014 40.830 40.832 rebuild_ks_matrix 128 8.3 0.001 0.001 36.889 37.390 qs_ks_build_kohn_sham_matrix 128 9.3 0.023 0.061 36.888 37.390 multiply_cannon_multrec 30084 15.6 21.845 25.680 31.818 36.040 prepare_preconditioner 11 7.9 0.000 0.000 35.893 35.967 make_preconditioner 11 8.9 0.000 0.000 35.893 35.967 make_full_inverse_cholesky 11 9.9 0.000 0.000 34.301 35.016 qs_ks_update_qs_env 128 7.6 0.001 0.001 33.247 33.696 qs_ot_get_p 128 10.4 0.001 0.001 33.043 33.615 qs_ot_get_derivative 117 11.6 0.001 0.002 31.532 31.996 multiply_cannon_metrocomm3 30084 15.6 0.092 0.097 16.175 29.506 qs_ot_p2m_diag 83 11.4 0.188 0.216 27.237 27.282 cp_dbcsr_syevd 83 12.4 0.005 0.006 25.706 25.709 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.255 23.417 apply_single 128 13.6 0.001 0.001 22.254 23.417 ot_diis_step 117 11.6 0.014 0.015 22.073 22.076 multiply_cannon_sync_h2d 30084 15.6 19.177 21.584 19.177 21.584 cp_fm_diag_elpa 83 13.4 0.000 0.001 21.344 21.364 cp_fm_diag_elpa_base 83 14.4 21.010 21.141 21.335 21.358 cp_fm_cholesky_invert 11 10.9 20.499 20.515 20.499 20.515 make_m2s 5014 13.6 0.089 0.095 17.326 18.795 make_images 5014 14.6 1.153 1.342 17.118 18.586 sum_up_and_integrate 128 10.3 0.121 0.151 17.689 17.721 integrate_v_rspace 128 11.3 0.018 0.062 17.568 17.612 qs_rho_update_rho_low 128 7.7 0.001 0.001 17.296 17.327 calculate_rho_elec 128 8.7 0.088 0.106 17.296 17.326 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 12.557 12.903 density_rs2pw 128 9.7 0.006 0.008 10.488 12.832 init_scf_run 11 5.9 0.000 0.001 12.740 12.741 scf_env_initial_rho_setup 11 6.9 0.001 0.003 12.740 12.741 rs_pw_transfer 1046 11.9 0.014 0.016 10.031 12.315 make_images_data 5014 15.6 0.063 0.071 10.168 12.048 pw_transfer 1547 11.6 0.088 0.105 10.648 10.843 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 10.421 10.622 multiply_cannon_metrocomm4 27577 15.6 0.102 0.118 3.799 10.408 cp_fm_cholesky_decompose 22 10.9 10.195 10.293 10.195 10.293 hybrid_alltoall_any 5200 16.5 0.346 1.512 8.513 10.201 dbcsr_mm_accdrv_process 62242 16.2 4.594 5.470 9.427 10.027 mp_irecv_dv 69486 16.3 3.602 10.011 3.602 10.011 wfi_extrapolate 11 7.9 0.001 0.001 9.405 9.405 fft3d_ps 1291 14.7 2.760 2.933 8.792 8.949 fft_wrap_pw1pw2_140 523 13.2 0.466 0.528 8.526 8.761 potential_pw2rs 128 12.3 0.016 0.019 7.689 7.787 grid_integrate_task_list 128 12.3 7.076 7.705 7.076 7.705 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.776 7.513 calculate_dm_sparse 128 9.5 0.001 0.001 6.675 6.811 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.410 6.418 mp_sum_l 7870 13.0 4.420 6.381 4.420 6.381 mp_alltoall_d11v 2415 14.1 5.198 6.344 5.198 6.344 grid_collocate_task_list 128 9.7 4.709 5.843 4.709 5.843 mp_allgather_i34 2507 14.6 2.352 5.800 2.352 5.800 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.662 5.768 mp_waitany 11748 13.9 3.117 5.599 3.117 5.599 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.423 5.563 dbcsr_complete_redistribute 395 12.7 0.765 0.851 4.002 5.016 rs_pw_transfer_RS2PW_140 139 11.5 0.356 0.386 2.350 4.695 make_images_sizes 5014 15.6 0.007 0.008 2.708 4.672 mp_alltoall_i44 5014 16.6 2.701 4.665 2.701 4.665 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=223.404000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.363636, yerr=2.012359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 946.806784E+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 3992 58357. MP_Allreduce 10977 1007. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.079 187.339 187.341 qs_mol_dyn_low 1 2.0 0.013 0.043 186.572 186.585 qs_forces 11 3.9 0.005 0.013 185.943 185.956 qs_energies 11 4.9 0.003 0.008 179.110 179.135 scf_env_do_scf 11 5.9 0.001 0.001 162.600 162.601 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 125.025 125.027 velocity_verlet 10 3.0 0.002 0.002 120.245 120.263 qs_scf_new_mos 117 7.6 0.001 0.001 84.632 85.002 qs_scf_loop_do_ot 117 8.6 0.001 0.001 84.631 85.001 dbcsr_multiply_generic 2507 12.6 0.181 0.185 82.828 83.846 ot_scf_mini 117 9.6 0.004 0.005 80.446 80.821 multiply_cannon 2507 13.6 0.504 0.525 62.372 67.024 multiply_cannon_loop 2507 14.6 0.855 0.884 58.827 61.264 ot_mini 117 10.6 0.001 0.001 43.557 43.963 init_scf_loop 11 6.9 0.001 0.006 37.464 37.469 mp_waitall_1 170520 16.6 25.790 34.606 25.790 34.606 prepare_preconditioner 11 7.9 0.000 0.000 33.234 33.289 make_preconditioner 11 8.9 0.000 0.001 33.233 33.289 rebuild_ks_matrix 128 8.3 0.001 0.001 31.866 32.351 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 31.866 32.351 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.803 32.217 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.702 29.138 multiply_cannon_multrec 20056 15.6 13.409 16.595 22.103 25.347 multiply_cannon_metrocomm3 20056 15.6 0.059 0.063 15.477 24.338 qs_ot_get_derivative 117 11.6 0.001 0.002 23.609 23.986 qs_ot_get_p 128 10.4 0.001 0.002 22.094 22.568 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.040 21.013 apply_single 128 13.6 0.001 0.001 20.040 21.013 ot_diis_step 117 11.6 0.018 0.018 19.825 19.826 qs_ot_p2m_diag 83 11.4 0.266 0.272 17.633 17.651 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.502 16.504 make_m2s 5014 13.6 0.081 0.085 15.061 16.222 make_images 5014 14.6 1.178 1.269 14.829 15.987 cp_fm_cholesky_invert 11 10.9 15.927 15.937 15.927 15.937 multiply_cannon_sync_h2d 20056 15.6 14.240 15.639 14.240 15.639 sum_up_and_integrate 128 10.3 0.131 0.144 15.547 15.578 integrate_v_rspace 128 11.3 0.004 0.005 15.416 15.445 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.400 15.434 calculate_rho_elec 128 8.7 0.132 0.147 15.399 15.434 cp_fm_diag_elpa 83 13.4 0.000 0.000 13.097 13.107 cp_fm_diag_elpa_base 83 14.4 12.663 12.826 13.092 13.103 init_scf_run 11 5.9 0.000 0.001 11.097 11.097 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.096 11.097 make_images_data 5014 15.6 0.060 0.069 9.218 10.818 pw_transfer 1547 11.6 0.087 0.108 10.043 10.167 density_rs2pw 128 9.7 0.018 0.103 8.161 10.012 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.818 9.949 hybrid_alltoall_any 5200 16.5 0.437 2.001 8.000 9.804 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.290 9.562 multiply_cannon_metrocomm4 17549 15.6 0.065 0.076 3.442 9.285 mp_irecv_dv 50230 16.2 3.318 9.035 3.318 9.035 fft_wrap_pw1pw2_140 523 13.2 0.497 0.662 8.523 8.653 dbcsr_mm_accdrv_process 41502 16.2 4.445 5.263 8.156 8.289 fft3d_ps 1291 14.7 2.681 2.941 8.061 8.183 cp_fm_cholesky_decompose 22 10.9 8.122 8.143 8.122 8.143 rs_pw_transfer 1046 11.9 0.014 0.015 6.187 7.964 grid_integrate_task_list 128 12.3 7.273 7.815 7.273 7.815 wfi_extrapolate 11 7.9 0.001 0.001 7.808 7.808 cp_fm_upper_to_full 105 14.8 5.730 7.266 5.730 7.266 dbcsr_complete_redistribute 395 12.7 1.167 1.222 4.837 6.612 calculate_dm_sparse 128 9.5 0.001 0.001 5.811 5.918 grid_collocate_task_list 128 9.7 4.903 5.787 4.903 5.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.610 5.617 potential_pw2rs 128 12.3 0.020 0.023 5.554 5.573 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.746 5.445 mp_alltoall_d11v 2415 14.1 4.706 5.394 4.706 5.394 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.489 5.258 mp_sum_l 7870 13.0 3.574 5.077 3.574 5.077 mp_allgather_i34 2507 14.6 2.061 5.037 2.061 5.037 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.607 4.724 mp_waitany 11748 13.9 2.492 4.392 2.492 4.392 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.176 4.225 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.411 4.131 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.079 4.090 mp_alltoall_i22 716 14.1 1.987 3.877 1.987 3.877 rs_pw_transfer_RS2PW_140 139 11.5 0.331 0.354 2.006 3.779 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=187.341000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=898.454545, yerr=14.373989 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/18/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 4.387043E+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 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.142968E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57815. MP_Allreduce 11072 1088. MP_Sync 87 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.052 245.727 245.728 qs_mol_dyn_low 1 2.0 0.003 0.003 245.174 245.186 qs_forces 11 3.9 0.004 0.005 244.751 244.760 qs_energies 11 4.9 0.001 0.001 237.012 237.025 scf_env_do_scf 11 5.9 0.001 0.001 217.978 217.984 velocity_verlet 10 3.0 0.002 0.002 160.263 160.279 scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 154.126 154.128 qs_scf_new_mos 118 7.6 0.001 0.001 110.047 110.385 qs_scf_loop_do_ot 118 8.6 0.001 0.001 110.047 110.384 ot_scf_mini 118 9.6 0.003 0.003 105.082 105.405 dbcsr_multiply_generic 2527 12.6 0.191 0.199 89.848 91.326 init_scf_loop 11 6.9 0.000 0.000 63.696 63.698 multiply_cannon 2527 13.6 0.553 0.596 59.270 62.912 prepare_preconditioner 11 7.9 0.000 0.000 58.997 59.046 make_preconditioner 11 8.9 0.000 0.000 58.997 59.046 multiply_cannon_loop 2527 14.6 1.190 1.224 54.279 57.914 make_full_inverse_cholesky 11 9.9 0.000 0.000 52.170 57.577 ot_mini 118 10.6 0.001 0.001 50.441 50.831 qs_ot_get_p 129 10.4 0.001 0.001 39.503 39.865 mp_waitall_1 149060 16.7 24.591 37.456 24.591 37.456 rebuild_ks_matrix 129 8.3 0.001 0.001 34.239 34.720 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.020 34.239 34.720 qs_ot_p2m_diag 83 11.4 0.343 0.390 33.747 33.821 cp_dbcsr_syevd 83 12.4 0.005 0.005 31.900 31.905 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.921 31.364 multiply_cannon_multrec 30324 15.6 13.690 19.306 26.207 31.311 qs_ot_get_derivative 118 11.6 0.001 0.002 29.582 29.894 cp_fm_diag_elpa 83 13.4 0.000 0.000 27.168 27.180 cp_fm_diag_elpa_base 83 14.4 25.901 26.339 27.158 27.168 cp_fm_cholesky_invert 11 10.9 26.291 26.307 26.291 26.307 make_m2s 5054 13.6 0.097 0.100 24.495 26.264 make_images 5054 14.6 1.945 2.275 24.184 25.949 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.806 20.782 apply_single 129 13.6 0.001 0.001 19.806 20.782 ot_diis_step 118 11.6 0.018 0.019 20.636 20.638 multiply_cannon_metrocomm3 30324 15.6 0.048 0.051 8.538 19.916 cp_fm_upper_to_full 105 14.8 12.316 18.265 12.316 18.265 qs_rho_update_rho_low 129 7.7 0.001 0.001 17.897 17.970 calculate_rho_elec 129 8.7 0.177 0.192 17.896 17.970 sum_up_and_integrate 129 10.3 0.141 0.154 17.824 17.850 integrate_v_rspace 129 11.3 0.004 0.004 17.683 17.714 make_images_data 5054 15.6 0.063 0.068 13.856 16.685 hybrid_alltoall_any 5240 16.5 0.532 2.219 11.934 14.783 dbcsr_complete_redistribute 395 12.7 1.494 1.615 10.278 14.377 cp_fm_cholesky_decompose 22 10.9 13.135 13.231 13.135 13.231 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 12.533 12.758 init_scf_run 11 5.9 0.000 0.001 12.727 12.728 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.727 12.728 dbcsr_mm_accdrv_process 62756 16.2 7.498 8.601 12.099 12.687 copy_fm_to_dbcsr 209 11.7 0.002 0.002 8.439 12.547 multiply_cannon_sync_h2d 30324 15.6 11.663 12.438 11.663 12.438 pw_transfer 1559 11.6 0.090 0.108 11.624 11.703 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 11.393 11.478 density_rs2pw 129 9.7 0.006 0.006 9.791 11.064 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.804 10.796 mp_alltoall_i22 718 14.1 6.152 10.208 6.152 10.208 fft3d_ps 1301 14.7 2.808 2.874 9.614 9.678 fft_wrap_pw1pw2_140 527 13.2 0.480 0.489 9.583 9.673 rs_pw_transfer 1054 12.0 0.013 0.014 7.962 9.307 wfi_extrapolate 11 7.9 0.001 0.001 9.187 9.188 mp_alltoall_d11v 2423 14.1 6.922 8.322 6.922 8.322 multiply_cannon_metrocomm4 25270 15.6 0.086 0.101 2.883 8.020 grid_integrate_task_list 129 12.3 7.515 7.931 7.515 7.931 mp_irecv_dv 76685 16.2 2.732 7.745 2.732 7.745 potential_pw2rs 129 12.3 0.023 0.023 7.028 7.060 calculate_dm_sparse 129 9.5 0.001 0.001 6.759 6.876 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.029 6.081 grid_collocate_task_list 129 9.7 5.119 5.905 5.119 5.905 mp_sum_l 7930 13.1 4.157 5.870 4.157 5.870 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 5.563 5.651 mp_allgather_i34 2527 14.6 3.082 5.515 3.082 5.515 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.023 5.099 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=245.728000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1075.818182, yerr=21.216709 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.506533E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3991 58365. MP_Allreduce 10975 1176. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.059 228.183 228.183 qs_mol_dyn_low 1 2.0 0.003 0.003 227.594 227.602 qs_forces 11 3.9 0.004 0.005 227.086 227.090 qs_energies 11 4.9 0.001 0.001 218.931 218.941 scf_env_do_scf 11 5.9 0.001 0.001 199.160 199.164 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 147.088 147.089 velocity_verlet 10 3.0 0.002 0.002 146.265 146.293 qs_scf_new_mos 116 7.6 0.001 0.001 102.100 102.406 qs_scf_loop_do_ot 116 8.6 0.001 0.001 102.100 102.406 ot_scf_mini 116 9.6 0.003 0.004 97.220 97.357 dbcsr_multiply_generic 2485 12.5 0.182 0.194 84.116 84.865 multiply_cannon 2485 13.5 0.583 0.618 59.748 65.692 multiply_cannon_loop 2485 14.5 0.439 0.452 53.692 55.222 init_scf_loop 11 6.9 0.000 0.000 51.858 51.859 prepare_preconditioner 11 7.9 0.000 0.000 47.333 47.379 make_preconditioner 11 8.9 0.000 0.000 47.333 47.379 ot_mini 116 10.6 0.001 0.001 46.973 47.229 make_full_inverse_cholesky 11 9.9 0.000 0.000 44.839 45.254 mp_waitall_1 124680 16.7 33.349 42.069 33.349 42.069 qs_ot_get_p 127 10.4 0.001 0.001 36.109 36.369 rebuild_ks_matrix 127 8.3 0.001 0.001 33.972 34.147 qs_ks_build_kohn_sham_matrix 127 9.3 0.067 0.068 33.972 34.146 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.759 30.916 qs_ot_p2m_diag 82 11.4 0.489 0.495 30.811 30.841 cp_dbcsr_syevd 82 12.4 0.005 0.005 29.093 29.097 cp_fm_cholesky_invert 11 10.9 28.906 28.923 28.906 28.923 qs_ot_get_derivative 116 11.6 0.001 0.002 25.882 25.990 cp_fm_diag_elpa 82 13.4 0.000 0.000 24.427 24.436 cp_fm_diag_elpa_base 82 14.4 24.108 24.240 24.415 24.425 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 14.293 22.667 make_m2s 4970 13.5 0.066 0.071 19.633 22.661 make_images 4970 14.5 2.246 2.788 19.333 22.354 ot_diis_step 116 11.6 0.020 0.020 20.931 20.933 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 20.440 20.852 apply_single 127 13.6 0.001 0.001 20.440 20.851 multiply_cannon_multrec 9940 15.5 10.357 14.307 17.887 20.684 qs_rho_update_rho_low 127 7.7 0.001 0.001 18.852 18.891 calculate_rho_elec 127 8.7 0.257 0.267 18.851 18.891 sum_up_and_integrate 127 10.3 0.180 0.190 18.077 18.124 integrate_v_rspace 127 11.3 0.004 0.004 17.896 17.951 make_images_data 4970 15.5 0.051 0.060 12.177 15.967 hybrid_alltoall_any 5155 16.4 0.815 3.587 11.361 14.759 cp_fm_cholesky_decompose 22 10.9 12.363 12.479 12.363 12.479 pw_transfer 1535 11.6 0.086 0.094 12.382 12.475 init_scf_run 11 5.9 0.000 0.001 12.357 12.357 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.357 12.357 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 12.159 12.260 multiply_cannon_sync_h2d 9940 15.5 11.370 11.764 11.370 11.764 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.863 10.943 density_rs2pw 127 9.7 0.005 0.005 9.788 10.660 multiply_cannon_metrocomm1 9940 15.5 0.029 0.029 6.505 10.456 fft3d_ps 1281 14.7 2.701 2.787 10.340 10.420 fft_wrap_pw1pw2_140 519 13.2 0.487 0.507 10.195 10.288 mp_allgather_i34 2485 14.5 4.260 9.633 4.260 9.633 wfi_extrapolate 11 7.9 0.001 0.001 9.055 9.055 mp_alltoall_d11v 2401 14.1 7.563 8.730 7.563 8.730 grid_integrate_task_list 127 12.3 7.664 8.224 7.664 8.224 rs_pw_transfer 1038 11.9 0.012 0.013 7.102 8.019 dbcsr_mm_accdrv_process 20590 16.1 2.820 3.649 7.178 7.834 dbcsr_complete_redistribute 393 12.7 2.089 2.164 6.432 6.888 calculate_dm_sparse 127 9.5 0.001 0.001 6.699 6.878 potential_pw2rs 127 12.3 0.026 0.026 6.765 6.811 grid_collocate_task_list 127 9.7 5.362 6.014 5.362 6.014 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 5.625 5.633 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.546 5.549 mp_alltoall_z22v 1281 16.7 4.897 5.140 4.897 5.140 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.630 4.692 copy_fm_to_dbcsr 208 11.6 0.001 0.002 4.196 4.649 make_images_sizes 4970 15.5 0.007 0.008 2.219 4.600 mp_alltoall_i44 4970 16.5 2.212 4.593 2.212 4.593 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=228.183000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1406.636364, yerr=46.632553 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410020794368 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 1957875093504 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963540389888 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714619674624 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 11444697722880 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019185291264 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019185291264 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624869085184 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.815908E+12 0.0% 0.0% 100.0% flops max/rank 11.608822E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705793568 0.0% 0.0% 100.0% number of processed stacks 1951120 0.0% 0.0% 100.0% average stack size 0.0 0.0 3436.9 marketing flops 143.527070E+12 ------------------------------------------------------------------------------- # multiplications 2494 max memory usage/rank 3.118965E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99760 MPI messages size (bytes): total size 1.127724E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.304370E+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 45128 35047604224 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108641296 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3956 59805. MP_Allreduce 10887 1517. MP_Sync 87 MP_Alltoall 1700 36954490. 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 0.028 0.064 338.615 338.616 qs_mol_dyn_low 1 2.0 0.003 0.003 338.016 338.024 qs_forces 11 3.9 0.004 0.005 337.882 337.884 qs_energies 11 4.9 0.001 0.001 327.849 327.865 scf_env_do_scf 11 5.9 0.001 0.001 303.050 303.064 velocity_verlet 10 3.0 0.002 0.002 241.038 241.048 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 162.605 162.608 init_scf_loop 11 6.9 0.000 0.000 140.141 140.147 prepare_preconditioner 11 7.9 0.000 0.000 134.517 134.549 make_preconditioner 11 8.9 0.000 0.000 134.517 134.549 make_full_inverse_cholesky 11 9.9 0.000 0.000 109.788 131.509 qs_scf_new_mos 116 7.6 0.001 0.001 105.822 106.003 qs_scf_loop_do_ot 116 8.6 0.001 0.001 105.822 106.002 ot_scf_mini 116 9.6 0.003 0.004 100.809 100.895 dbcsr_multiply_generic 2494 12.5 0.212 0.222 89.121 90.104 cp_fm_upper_to_full 105 14.8 53.313 76.917 53.313 76.917 multiply_cannon 2494 13.5 0.706 0.734 62.417 65.558 multiply_cannon_loop 2494 14.5 0.472 0.502 58.598 60.913 ot_mini 116 10.6 0.001 0.001 49.044 49.270 dbcsr_complete_redistribute 395 12.7 3.991 4.066 31.197 44.526 cp_fm_cholesky_invert 11 10.9 43.412 43.419 43.412 43.419 rebuild_ks_matrix 127 8.3 0.001 0.001 42.178 42.529 qs_ks_build_kohn_sham_matrix 127 9.3 0.019 0.019 42.178 42.528 copy_fm_to_dbcsr 209 11.7 0.002 0.002 27.416 40.744 qs_ks_update_qs_env 127 7.6 0.001 0.001 38.677 38.993 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.684 37.898 qs_ot_get_p 127 10.4 0.001 0.001 35.646 35.959 mp_alltoall_i22 714 14.1 22.477 35.842 22.477 35.842 mp_waitall_1 103128 16.8 31.866 32.970 31.866 32.970 qs_ot_p2m_diag 83 11.4 0.879 0.884 30.668 30.708 cp_dbcsr_syevd 83 12.4 0.006 0.006 28.691 28.694 qs_ot_get_derivative 116 11.6 0.002 0.002 27.825 27.914 cp_fm_diag_elpa 83 13.4 0.000 0.000 24.586 24.587 cp_fm_diag_elpa_base 83 14.4 20.050 21.614 24.581 24.581 qs_rho_update_rho_low 127 7.7 0.001 0.001 23.876 23.910 calculate_rho_elec 127 8.7 0.479 0.479 23.875 23.909 multiply_cannon_metrocomm3 9976 15.5 0.023 0.024 21.304 23.781 sum_up_and_integrate 127 10.3 0.318 0.321 22.440 22.517 integrate_v_rspace 127 11.3 0.004 0.004 22.121 22.198 ot_diis_step 116 11.6 0.022 0.023 21.023 21.023 make_m2s 4988 13.5 0.077 0.080 20.476 21.022 make_images 4988 14.5 3.720 3.832 20.000 20.545 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.834 20.543 apply_single 127 13.6 0.001 0.001 19.834 20.543 multiply_cannon_multrec 9976 15.5 10.911 13.170 19.081 19.155 pw_transfer 1535 11.6 0.092 0.093 15.574 15.618 multiply_cannon_sync_h2d 9976 15.5 15.545 15.559 15.545 15.559 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 15.339 15.385 init_scf_run 11 5.9 0.000 0.001 14.349 14.349 scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.349 14.349 fft_wrap_pw1pw2_140 519 13.2 0.537 0.540 13.421 13.466 fft3d_ps 1281 14.7 2.724 2.739 13.389 13.445 cp_fm_cholesky_decompose 22 10.9 12.900 12.944 12.900 12.944 hybrid_alltoall_any 5174 16.4 1.291 2.998 11.172 12.755 make_images_data 4988 15.5 0.060 0.064 11.098 12.737 mp_alltoall_d11v 2407 14.1 10.707 11.587 10.707 11.587 density_rs2pw 127 9.7 0.005 0.005 10.946 11.073 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.680 10.739 wfi_extrapolate 11 7.9 0.001 0.001 10.587 10.587 dbcsr_mm_accdrv_process 20626 16.0 4.233 6.608 7.929 10.196 grid_integrate_task_list 127 12.3 8.527 8.694 8.527 8.694 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.203 8.205 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.078 7.216 calculate_dm_sparse 127 9.5 0.001 0.001 7.071 7.146 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.685 6.958 rs_scatter_matrices 138 9.7 3.558 4.553 6.680 6.908 potential_pw2rs 127 12.3 0.040 0.040 6.807 6.850 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=338.616000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2780.181818, yerr=177.090536 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 1.262080E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.069 85.536 85.537 qs_energies 1 2.0 0.000 0.000 85.040 85.047 ls_scf 1 3.0 0.000 0.000 84.104 84.112 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.553 72.711 multiply_cannon 111 7.7 0.018 0.020 55.850 57.062 multiply_cannon_loop 111 8.7 0.209 0.225 52.409 53.732 ls_scf_main 1 4.0 0.000 0.000 52.596 52.608 density_matrix_trs4 2 5.0 0.002 0.003 47.041 47.126 ls_scf_init_scf 1 4.0 0.000 0.000 28.489 28.490 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.335 27.388 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.196 25.210 mp_waitall_1 11031 10.9 22.073 25.163 22.073 25.163 multiply_cannon_multrec 2664 9.7 8.190 9.078 15.476 17.364 multiply_cannon_sync_h2d 2664 9.7 13.874 15.705 13.874 15.705 make_m2s 222 7.7 0.008 0.011 13.038 13.579 make_images 222 8.7 0.099 0.109 13.016 13.558 multiply_cannon_metrocomm1 2664 9.7 0.010 0.010 9.467 12.227 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.333 8.555 make_images_data 222 9.7 0.004 0.005 7.576 8.168 hybrid_alltoall_any 227 10.6 0.216 1.843 6.534 7.947 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.624 6.905 7.864 dbcsr_mm_accdrv_process_sort 4760 11.4 6.195 7.109 6.195 7.109 calculate_norms 4752 9.8 5.556 6.236 5.556 6.236 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.949 5.094 mp_sum_l 807 5.4 3.170 4.904 3.170 4.904 arnoldi_extremal 4 6.8 0.000 0.000 3.665 3.690 arnoldi_normal_ev 4 7.8 0.001 0.002 3.665 3.690 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.323 3.580 build_subspace 16 8.4 0.009 0.012 3.561 3.565 make_images_sizes 222 9.7 0.000 0.000 0.772 3.548 mp_alltoall_i44 222 10.7 0.772 3.547 0.772 3.547 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.048 3.490 mp_irecv_dv 6231 10.9 2.030 3.460 2.030 3.460 ls_scf_post 1 4.0 0.000 0.000 3.020 3.027 ls_scf_store_result 1 5.0 0.000 0.000 2.835 2.867 dbcsr_special_finalize 555 9.7 0.005 0.006 2.344 2.733 dbcsr_merge_single_wm 555 10.7 0.453 0.596 2.336 2.724 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.511 2.704 make_images_pack 222 9.7 2.199 2.639 2.201 2.641 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.361 2.463 dbcsr_sort_data 658 11.4 2.142 2.462 2.142 2.462 dbcsr_matrix_vector_mult_local 304 10.0 2.038 2.432 2.040 2.433 buffer_matrices_ensure_size 222 8.7 1.758 2.086 1.758 2.086 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.846 1.848 rebuild_ks_matrix 3 7.3 0.000 0.000 1.837 1.838 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.837 1.838 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.537000, 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/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 2.090303E+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 0.044 0.107 92.956 92.961 qs_energies 1 2.0 0.000 0.000 92.272 92.275 ls_scf 1 3.0 0.000 0.000 90.887 90.890 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.094 76.498 multiply_cannon 111 7.7 0.030 0.046 53.594 57.493 ls_scf_main 1 4.0 0.000 0.000 55.431 55.440 multiply_cannon_loop 111 8.7 0.116 0.123 50.278 53.482 density_matrix_trs4 2 5.0 0.002 0.003 49.531 49.700 ls_scf_init_scf 1 4.0 0.003 0.027 31.952 31.954 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.645 30.775 mp_waitall_1 9105 10.9 21.759 30.016 21.759 30.016 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.862 27.877 multiply_cannon_multrec 1332 9.7 13.064 16.649 22.231 26.932 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 12.138 20.764 make_m2s 222 7.7 0.006 0.007 15.508 16.153 make_images 222 8.7 1.578 1.957 15.478 16.124 dbcsr_mm_accdrv_process 4041 10.4 0.279 0.449 8.767 10.292 make_images_data 222 9.7 0.004 0.004 8.956 9.847 dbcsr_mm_accdrv_process_sort 4041 11.4 8.360 9.845 8.360 9.845 hybrid_alltoall_any 227 10.6 0.523 2.489 8.335 9.197 mp_sum_l 807 5.4 5.716 8.686 5.716 8.686 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.242 7.979 mp_irecv_dv 3311 11.0 3.222 7.902 3.222 7.902 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.192 6.766 calculate_norms 2376 9.8 5.998 6.730 5.998 6.730 multiply_cannon_sync_h2d 1332 9.7 4.774 6.058 4.774 6.058 apply_matrix_preconditioner 6 5.3 0.040 0.318 5.444 5.623 arnoldi_extremal 4 6.8 0.000 0.000 5.166 5.191 arnoldi_normal_ev 4 7.8 0.001 0.005 5.166 5.191 build_subspace 16 8.4 0.014 0.020 4.903 4.906 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.350 3.527 ls_scf_post 1 4.0 0.000 0.000 3.504 3.508 ls_scf_store_result 1 5.0 0.000 0.000 3.256 3.325 dbcsr_matrix_vector_mult_local 304 10.0 2.730 3.216 2.732 3.218 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.265 2.959 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.711 2.800 mp_allgather_i34 111 8.7 1.011 2.573 1.011 2.573 make_images_pack 222 9.7 2.023 2.421 2.025 2.423 dbcsr_sort_data 436 11.2 1.811 2.069 1.811 2.069 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.951 1.953 rebuild_ks_matrix 3 7.3 0.000 0.000 1.938 1.941 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.938 1.941 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.961000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 2.747130E+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 0.060 0.073 95.735 95.737 qs_energies 1 2.0 0.000 0.000 95.078 95.084 ls_scf 1 3.0 0.000 0.001 93.641 93.647 dbcsr_multiply_generic 111 6.7 0.016 0.018 77.362 77.678 ls_scf_main 1 4.0 0.000 0.001 58.503 58.510 multiply_cannon 111 7.7 0.043 0.103 53.690 58.170 multiply_cannon_loop 111 8.7 0.100 0.106 49.969 53.455 density_matrix_trs4 2 5.0 0.002 0.003 52.362 52.517 mp_waitall_1 7281 11.0 24.598 34.485 24.598 34.485 ls_scf_init_scf 1 4.0 0.000 0.003 31.524 31.527 ls_scf_init_matrix_S 1 5.0 0.000 0.001 30.285 30.362 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.872 27.884 multiply_cannon_multrec 888 9.7 12.548 15.097 21.035 24.184 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.754 23.585 make_m2s 222 7.7 0.006 0.007 17.073 18.471 make_images 222 8.7 1.975 2.291 17.034 18.431 make_images_data 222 9.7 0.003 0.004 9.667 10.826 hybrid_alltoall_any 227 10.6 0.618 2.819 9.233 10.730 dbcsr_mm_accdrv_process 3754 10.4 0.258 0.416 8.009 9.190 dbcsr_mm_accdrv_process_sort 3754 11.4 7.639 8.774 7.639 8.774 mp_sum_l 807 5.4 5.045 8.335 5.045 8.335 multiply_cannon_sync_h2d 888 9.7 6.024 7.439 6.024 7.439 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.890 6.760 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.447 6.754 mp_irecv_dv 2335 11.1 2.433 6.711 2.433 6.711 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.786 6.422 arnoldi_extremal 4 6.8 0.000 0.000 5.847 5.862 arnoldi_normal_ev 4 7.8 0.001 0.005 5.847 5.862 build_subspace 16 8.4 0.014 0.020 5.541 5.545 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.000 5.235 calculate_norms 1584 9.8 4.267 4.633 4.267 4.633 mp_allgather_i34 111 8.7 1.549 4.012 1.549 4.012 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.742 3.956 ls_scf_post 1 4.0 0.000 0.001 3.614 3.620 dbcsr_matrix_vector_mult_local 304 10.0 2.998 3.570 3.000 3.572 ls_scf_store_result 1 5.0 0.000 0.000 3.337 3.438 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.942 3.050 make_images_sizes 222 9.7 0.000 0.000 1.143 2.184 mp_alltoall_i44 222 10.7 1.142 2.184 1.142 2.184 make_images_pack 222 9.7 1.817 2.131 1.820 2.134 dbcsr_sort_data 325 11.1 1.833 2.128 1.833 2.128 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.970 1.972 dbcsr_data_release 9322 10.9 1.314 1.954 1.314 1.954 rebuild_ks_matrix 3 7.3 0.000 0.000 1.951 1.953 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.951 1.953 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.737000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2208.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 3.346956E+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 0.032 0.048 97.788 97.788 qs_energies 1 2.0 0.000 0.000 97.079 97.085 ls_scf 1 3.0 0.000 0.000 95.420 95.426 dbcsr_multiply_generic 111 6.7 0.017 0.022 78.387 78.612 ls_scf_main 1 4.0 0.000 0.000 59.028 59.029 multiply_cannon 111 7.7 0.066 0.193 51.651 55.874 density_matrix_trs4 2 5.0 0.002 0.003 52.799 52.916 multiply_cannon_loop 111 8.7 0.115 0.128 46.599 48.715 ls_scf_init_scf 1 4.0 0.000 0.000 33.145 33.147 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.877 31.929 mp_waitall_1 6369 11.0 22.820 29.986 22.820 29.986 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.397 29.409 multiply_cannon_multrec 1332 9.7 14.217 17.642 22.052 25.570 make_m2s 222 7.7 0.007 0.008 21.189 22.574 make_images 222 8.7 3.144 3.610 21.139 22.526 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.175 17.294 make_images_data 222 9.7 0.004 0.004 11.797 13.409 hybrid_alltoall_any 227 10.6 0.798 3.765 11.155 12.761 dbcsr_mm_accdrv_process 3641 10.4 0.221 0.476 7.478 8.970 dbcsr_mm_accdrv_process_sort 3641 11.4 7.086 8.556 7.086 8.556 mp_sum_l 807 5.4 3.965 7.249 3.965 7.249 multiply_cannon_sync_h2d 1332 9.7 5.471 6.161 5.471 6.161 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.064 6.053 mp_irecv_dv 3229 10.9 2.042 5.986 2.042 5.986 arnoldi_extremal 4 6.8 0.000 0.000 5.829 5.840 arnoldi_normal_ev 4 7.8 0.001 0.004 5.828 5.840 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.032 5.662 build_subspace 16 8.4 0.014 0.020 5.478 5.486 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.669 5.149 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.542 4.732 calculate_norms 2376 9.8 4.192 4.523 4.192 4.523 mp_allgather_i34 111 8.7 2.161 4.427 2.161 4.427 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.823 4.112 dbcsr_matrix_vector_mult_local 304 10.0 3.160 3.654 3.162 3.656 dbcsr_sort_data 658 11.4 3.029 3.372 3.029 3.372 ls_scf_post 1 4.0 0.000 0.000 3.246 3.253 dbcsr_special_finalize 555 9.7 0.006 0.007 2.770 3.202 dbcsr_merge_single_wm 555 10.7 0.531 0.663 2.761 3.194 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.124 3.184 ls_scf_store_result 1 5.0 0.000 0.000 2.966 3.040 dbcsr_data_release 10477 10.7 1.581 2.437 1.581 2.437 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.024 2.026 rebuild_ks_matrix 3 7.3 0.000 0.000 2.001 2.002 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.001 2.002 dbcsr_finalize 304 7.8 0.049 0.061 1.799 1.969 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.788000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2768.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 4.609499E+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 0.046 0.064 101.295 101.296 qs_energies 1 2.0 0.000 0.000 100.497 100.502 ls_scf 1 3.0 0.000 0.000 98.535 98.545 dbcsr_multiply_generic 111 6.7 0.018 0.018 78.770 78.983 ls_scf_main 1 4.0 0.000 0.000 63.386 63.387 multiply_cannon 111 7.7 0.093 0.167 55.746 61.007 density_matrix_trs4 2 5.0 0.002 0.003 55.792 55.882 multiply_cannon_loop 111 8.7 0.069 0.077 51.291 53.144 mp_waitall_1 5436 11.0 27.111 31.892 27.111 31.892 ls_scf_init_scf 1 4.0 0.000 0.000 31.499 31.505 ls_scf_init_matrix_S 1 5.0 0.000 0.001 30.117 30.151 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.944 27.959 multiply_cannon_multrec 444 9.7 14.042 16.308 21.042 24.119 make_m2s 222 7.7 0.004 0.005 17.978 20.434 make_images 222 8.7 3.725 4.427 17.917 20.374 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.937 16.510 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.919 15.040 make_images_data 222 9.7 0.003 0.004 10.044 12.554 hybrid_alltoall_any 227 10.6 0.788 3.759 9.864 12.457 multiply_cannon_sync_h2d 444 9.7 6.520 8.416 6.520 8.416 dbcsr_mm_accdrv_process 3003 10.4 0.177 0.340 6.701 7.841 dbcsr_mm_accdrv_process_sort 3003 11.4 6.385 7.491 6.385 7.491 mp_allgather_i34 111 8.7 2.691 6.976 2.691 6.976 arnoldi_extremal 4 6.8 0.000 0.000 6.451 6.468 arnoldi_normal_ev 4 7.8 0.001 0.004 6.451 6.468 build_subspace 16 8.4 0.015 0.019 6.042 6.053 mp_sum_l 807 5.4 3.098 5.715 3.098 5.715 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.662 4.835 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.385 4.599 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.155 4.414 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.654 4.221 mp_irecv_dv 1241 11.2 1.636 4.194 1.636 4.194 dbcsr_matrix_vector_mult_local 304 10.0 3.649 4.128 3.651 4.130 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.916 4.029 make_images_sizes 222 9.7 0.000 0.000 1.285 3.760 mp_alltoall_i44 222 10.7 1.285 3.760 1.285 3.760 calculate_norms 792 9.8 3.552 3.721 3.552 3.721 ls_scf_post 1 4.0 0.000 0.000 3.650 3.654 ls_scf_store_result 1 5.0 0.000 0.000 3.432 3.476 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.380 2.381 rebuild_ks_matrix 3 7.3 0.000 0.000 2.347 2.348 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.347 2.348 dbcsr_finalize 304 7.8 0.062 0.078 2.197 2.262 dbcsr_merge_all 275 8.9 0.473 0.521 2.046 2.106 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=101.296000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3699.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_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 8.769163E+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 0.083 0.099 109.644 109.645 qs_energies 1 2.0 0.000 0.000 108.148 108.163 ls_scf 1 3.0 0.000 0.000 105.185 105.199 dbcsr_multiply_generic 111 6.7 0.024 0.026 77.331 77.407 ls_scf_main 1 4.0 0.000 0.000 66.657 66.658 density_matrix_trs4 2 5.0 0.002 0.003 56.957 57.020 multiply_cannon 111 7.7 0.150 0.218 49.793 51.919 multiply_cannon_loop 111 8.7 0.068 0.071 46.345 47.263 ls_scf_init_scf 1 4.0 0.000 0.000 34.861 34.862 ls_scf_init_matrix_S 1 5.0 0.000 0.001 33.127 33.136 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.236 30.247 mp_waitall_1 4527 11.1 22.179 25.535 22.179 25.535 make_m2s 222 7.7 0.005 0.005 23.905 24.883 make_images 222 8.7 4.589 4.975 23.800 24.775 multiply_cannon_multrec 444 9.7 17.864 18.586 22.452 23.176 hybrid_alltoall_any 227 10.6 1.661 3.623 12.944 15.773 make_images_data 222 9.7 0.003 0.003 13.152 15.542 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.451 10.997 multiply_cannon_sync_h2d 444 9.7 8.828 8.875 8.828 8.875 arnoldi_extremal 4 6.8 0.000 0.000 8.061 8.078 arnoldi_normal_ev 4 7.8 0.002 0.008 8.060 8.077 build_subspace 16 8.4 0.025 0.037 7.507 7.519 dbcsr_matrix_vector_mult 304 9.0 0.016 0.032 5.740 5.757 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.574 5.667 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.079 5.327 dbcsr_matrix_vector_mult_local 304 10.0 4.956 5.253 4.959 5.255 dbcsr_mm_accdrv_process 1814 10.4 0.233 0.321 4.418 4.545 dbcsr_mm_accdrv_process_sort 1814 11.4 4.116 4.251 4.116 4.251 ls_scf_post 1 4.0 0.000 0.000 3.667 3.682 make_images_sizes 222 9.7 0.000 0.000 1.427 3.568 mp_alltoall_i44 222 10.7 1.427 3.567 1.427 3.567 ls_scf_store_result 1 5.0 0.000 0.000 3.414 3.430 mp_allgather_i34 111 8.7 1.089 3.367 1.089 3.367 calculate_norms 792 9.8 3.259 3.296 3.259 3.296 dbcsr_finalize 304 7.8 0.082 0.089 3.079 3.165 dbcsr_complete_redistribute 5 7.6 1.436 1.460 2.840 2.957 dbcsr_merge_all 275 8.9 0.891 0.920 2.866 2.945 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.933 2.933 dbcsr_data_release 12724 10.6 2.339 2.868 2.339 2.868 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.787 2.788 rebuild_ks_matrix 3 7.3 0.000 0.000 2.720 2.721 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.720 2.721 matrix_ls_to_qs 2 6.0 0.000 0.000 2.454 2.588 dbcsr_sort_data 325 11.1 2.439 2.492 2.439 2.492 dbcsr_new_transposed 4 7.5 0.243 0.250 2.371 2.384 mp_alltoall_d11v 48 9.2 2.215 2.300 2.215 2.300 dbcsr_frobenius_norm 74 6.6 2.055 2.132 2.195 2.235 dbcsr_add_d 103 6.2 0.000 0.000 2.130 2.203 dbcsr_add_anytype 103 7.2 0.859 0.890 2.130 2.202 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.645000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6892.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8dec69c104b2b8517eae2bf2d36d0236dd8cf48c_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 590.512128E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 898682614. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.149 371.344 371.345 qs_mol_dyn_low 1 2.0 0.004 0.027 369.920 369.940 qs_forces 5 3.8 0.009 0.170 369.653 369.736 qs_energies 5 4.8 0.002 0.033 365.548 365.603 scf_env_do_scf 5 5.8 0.000 0.008 347.162 347.164 scf_env_do_scf_inner_loop 105 6.6 0.016 0.099 298.047 298.061 qs_scf_new_mos 105 7.6 0.000 0.001 234.204 234.842 qs_scf_loop_do_ot 105 8.6 0.001 0.001 234.203 234.842 ot_scf_mini 105 9.6 0.003 0.019 223.462 223.977 dbcsr_multiply_generic 1445 12.2 0.126 0.134 146.517 148.929 velocity_verlet 4 3.0 0.010 0.042 140.376 140.377 multiply_cannon 1445 13.2 0.285 0.297 120.390 126.799 qs_ot_get_p 112 10.4 0.001 0.001 123.894 124.380 multiply_cannon_loop 1445 14.2 2.374 2.505 116.664 122.761 qs_ot_p2m_diag 40 11.0 0.020 0.030 109.645 109.751 cp_dbcsr_syevd 40 12.0 0.002 0.002 105.789 105.793 cp_fm_syevd 40 13.0 0.000 0.001 98.007 98.167 cp_fm_redistribute_end 40 14.0 45.856 91.457 45.873 91.472 cp_fm_syevd_base 40 14.0 45.565 91.195 45.565 91.195 ot_mini 105 10.6 0.001 0.018 67.228 67.435 mp_waitall_1 488190 16.1 46.371 62.961 46.371 62.961 init_scf_loop 7 6.6 0.000 0.000 49.043 49.048 multiply_cannon_metrocomm3 69360 15.2 0.190 0.200 29.238 48.629 qs_ot_get_derivative 55 11.6 0.002 0.028 45.017 45.366 multiply_cannon_multrec 69360 15.2 30.611 36.631 38.864 44.836 prepare_preconditioner 7 7.6 0.000 0.000 42.289 42.329 make_preconditioner 7 8.6 0.000 0.000 42.289 42.329 rebuild_ks_matrix 110 8.4 0.000 0.000 39.505 39.810 qs_ks_build_kohn_sham_matrix 110 9.4 0.014 0.025 39.505 39.809 qs_ks_update_qs_env 112 7.6 0.001 0.001 36.342 36.613 multiply_cannon_sync_h2d 69360 15.2 28.745 34.052 28.745 34.052 qs_rho_update_rho_low 110 7.6 0.001 0.005 32.603 32.864 calculate_rho_elec 110 8.6 0.029 0.033 32.603 32.863 make_full_inverse_cholesky 7 9.6 0.000 0.000 31.524 31.592 rs_pw_transfer 690 11.5 0.011 0.012 29.215 30.578 density_rs2pw 110 9.6 0.005 0.006 25.216 26.479 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.335 23.585 apply_single 62 13.6 0.000 0.000 23.335 23.585 ot_new_cg_direction 55 11.6 0.003 0.079 21.396 21.400 cp_fm_cholesky_invert 7 10.6 21.101 21.133 21.101 21.133 multiply_cannon_metrocomm1 69360 15.2 0.094 0.100 6.240 18.587 pw_transfer 1645 12.4 0.078 0.095 17.203 17.631 fft_wrap_pw1pw2 1425 13.5 0.011 0.014 17.066 17.490 qs_ot_get_orbitals 105 10.6 0.001 0.001 16.714 17.244 mp_sum_l 4684 12.4 14.254 16.472 14.254 16.472 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 16.159 16.439 sum_up_and_integrate 60 10.3 0.028 0.034 15.765 15.777 integrate_v_rspace 60 11.3 0.002 0.003 15.736 15.748 init_scf_run 5 5.8 0.000 0.001 15.173 15.174 scf_env_initial_rho_setup 5 6.8 0.001 0.003 15.173 15.174 fft_wrap_pw1pw2_240 915 15.0 0.408 0.452 14.274 14.682 fft3d_pb 915 16.0 2.293 2.672 13.132 13.576 mp_sendrecv_dv 168740 12.6 13.244 13.542 13.244 13.542 rs_pw_transfer_RS2PW_30 110 11.6 1.543 1.638 12.129 13.199 qs_vxc_create 110 10.4 0.002 0.025 13.116 13.169 check_diag 80 13.5 8.583 8.857 12.906 13.084 calculate_dm_sparse 110 9.5 0.000 0.001 12.405 12.802 make_m2s 2890 13.2 0.077 0.083 11.596 12.241 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 12.100 12.223 make_images 2890 14.2 0.246 0.266 11.491 12.136 potential_pw2rs 60 12.3 0.003 0.003 11.123 11.254 make_full_single_inverse 7 9.6 0.001 0.001 10.215 10.256 cp_fm_cholesky_decompose 14 10.2 9.796 9.808 9.796 9.808 mp_alltoall_z22v 2340 17.7 8.571 9.603 8.571 9.603 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 9.268 9.285 xc_rho_set_and_dset_create 110 12.4 0.084 0.105 8.780 9.117 xc_vxc_pw_create 60 11.3 0.041 0.065 8.975 9.029 dbcsr_mm_accdrv_process 154766 15.8 4.103 4.282 8.132 8.938 calculate_first_density_matrix 1 7.0 0.000 0.002 8.853 8.869 acc_transpose_blocks 69360 15.2 0.369 0.385 8.314 8.754 xc_pw_derive 510 13.4 0.005 0.006 8.522 8.635 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 8.561 8.627 mp_alltoall_d11v 1300 13.8 6.713 7.528 6.713 7.528 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=371.345000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.800000, yerr=3.655133 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 8dec69c104b2b8517eae2bf2d36d0236dd8cf48c Summary: empty Status: OK