=== 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: add1d782d4cf8a170dc56f38a7f741b509b6e743 ################# 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 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (12.01.2023) # # \ 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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/01 job id: 44549293 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/02 job id: 44549294 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/03 job id: 44549295 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/04 job id: 44549296 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/05 job id: 44549297 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/06 job id: 44549298 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/07 job id: 44549299 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/08 job id: 44549300 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/09 job id: 44549301 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/10 job id: 44549302 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/11 job id: 44549303 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/12 job id: 44549304 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/13 job id: 44549305 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/14 job id: 44549306 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/15 job id: 44549307 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/16 job id: 44549308 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/17 job id: 44549309 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/18 job id: 44549310 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/19 job id: 44549311 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/20 job id: 44549312 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/21 job id: 44549313 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/22 job id: 44549316 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/23 job id: 44549317 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/24 job id: 44549318 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/25 job id: 44549320 --- 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/26 job id: 44549321 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 0.035 134.237 134.238 farming_run 1 2.0 133.787 133.788 134.204 134.209 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.464418E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 115.030 115.031 qs_energies 1 2.0 0.000 0.000 114.823 114.825 mp2_main 1 3.0 0.000 0.000 112.819 112.821 mp2_gpw_main 1 4.0 0.042 0.078 111.921 111.923 mp2_ri_gpw_compute_in 1 5.0 0.178 0.184 93.375 93.454 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.336 55.417 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.168 41.651 46.571 get_2c_integrals 1 6.0 0.001 0.008 37.281 37.856 integrate_v_rspace 273 8.0 0.433 0.453 25.029 29.604 pw_transfer 6555 10.6 0.374 0.385 27.382 27.612 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.057 26.244 grid_integrate_task_list 273 9.0 20.853 25.884 20.853 25.884 fft_wrap_pw1pw2_100 2178 12.4 1.186 1.264 23.575 23.797 compute_2c_integrals 1 7.0 0.003 0.003 19.288 19.316 compute_2c_integrals_loop_lm 1 8.0 0.010 0.011 18.902 19.033 mp2_eri_2c_integrate_gpw 1 9.0 2.392 2.428 18.893 19.030 rpa_ri_compute_en 1 5.0 0.001 0.001 18.386 18.527 cp_fm_cholesky_decompose 12 8.2 17.969 18.515 17.969 18.515 cholesky_decomp 1 7.0 0.000 0.000 16.841 17.394 fft3d_s 5443 13.4 16.132 16.376 16.154 16.397 ao_to_mo_and_store_B_mult_1 272 7.0 10.846 15.562 10.846 15.562 calculate_wavefunction 272 8.0 5.436 5.513 12.542 13.192 rpa_num_int 1 6.0 0.000 0.001 10.559 10.559 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.540 10.544 calc_mat_Q 8 8.0 0.000 0.000 9.369 9.460 contract_S_to_Q 8 9.0 0.000 0.000 8.789 8.882 calc_potential_gpw 544 9.5 0.005 0.006 8.221 8.620 parallel_gemm_fm 14 9.1 0.000 0.000 8.364 8.456 parallel_gemm_fm_cosma 14 10.1 8.364 8.456 8.364 8.456 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.208 8.435 potential_pw2rs 545 10.0 0.107 0.110 7.708 8.377 collocate_single_gaussian 272 10.0 0.039 0.040 7.472 7.714 create_integ_mat 1 6.0 0.022 0.027 7.648 7.648 array2fm 1 7.0 0.000 0.000 6.576 7.071 pw_scatter_s 2720 13.7 4.444 4.704 4.444 4.704 pw_gather_s 2722 13.2 3.884 4.231 3.884 4.231 array2fm_buffer_send 1 8.0 2.944 3.159 2.944 3.159 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.922725, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2736.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.041 398.549 398.551 farming_run 1 2.0 397.546 397.550 398.501 398.505 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.221288E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.041 210.098 210.099 qs_energies 1 2.0 0.000 0.000 209.660 209.673 scf_env_do_scf 1 3.0 0.000 0.000 106.770 106.770 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.833 105.841 rebuild_ks_matrix 4 6.0 0.000 0.000 105.831 105.840 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.066 105.831 105.839 hfx_ks_matrix 4 8.0 0.001 0.001 105.429 105.433 integrate_four_center 4 9.0 0.143 0.454 105.429 105.432 mp2_main 1 3.0 0.000 0.000 102.595 102.608 mp2_gpw_main 1 4.0 0.035 0.053 101.667 101.683 integrate_four_center_main 4 10.0 0.106 0.552 96.696 99.786 integrate_four_center_bin 266 11.0 96.589 99.784 96.589 99.784 init_scf_loop 1 4.0 0.000 0.000 92.549 92.549 mp2_ri_gpw_compute_in 1 5.0 0.065 0.072 74.903 75.927 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.539 55.569 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.161 42.175 47.318 integrate_v_rspace 95 8.0 0.398 0.569 28.560 33.517 pw_transfer 2240 10.6 0.143 0.163 29.939 30.398 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.953 29.384 grid_integrate_task_list 95 9.0 23.836 29.016 23.836 29.016 mp2_ri_gpw_compute_en 1 5.0 0.063 0.076 26.614 28.362 ao_to_mo_and_store_B_mult_1 91 7.0 10.681 27.268 10.681 27.268 fft_wrap_pw1pw2_100 730 12.4 1.272 1.410 26.667 27.123 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.850 1.904 24.707 24.720 get_2c_integrals 1 6.0 0.000 0.000 20.250 20.302 compute_2c_integrals 1 7.0 0.003 0.004 19.230 19.239 compute_2c_integrals_loop_lm 1 8.0 0.002 0.005 18.881 19.104 mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.849 18.879 19.103 fft3d_s 1823 13.4 18.415 18.809 18.428 18.821 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.219 14.219 calculate_wavefunction 91 8.0 2.025 2.059 9.748 9.964 potential_pw2rs 186 10.0 0.033 0.035 8.655 9.230 mp2_ri_gpw_compute_en_expansio 172 7.0 0.554 0.575 8.769 9.107 local_gemm 172 8.0 8.215 8.552 8.215 8.552 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.234 8.547 collocate_single_gaussian 91 10.0 0.016 0.020 7.900 8.127 calc_potential_gpw 182 9.5 0.002 0.002 7.898 8.113 mp2_ri_gpw_compute_en_comm 22 7.0 0.507 0.531 7.701 8.038 mp2_ri_gpw_compute_en_ener 172 7.0 6.341 6.431 6.341 6.431 mp_sendrecv_dm3 2068 8.0 5.718 6.007 5.718 6.007 mp_sync 38 10.4 3.427 5.775 3.427 5.775 pw_gather_s 912 13.2 4.944 5.453 4.944 5.453 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.667689, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1506.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 452.685824E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 578641. 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 0.014 0.034 57.679 57.681 qs_mol_dyn_low 1 2.0 0.003 0.003 57.121 57.133 qs_forces 11 3.9 0.002 0.002 57.053 57.054 qs_energies 11 4.9 0.001 0.002 55.548 55.566 scf_env_do_scf 11 5.9 0.000 0.001 47.365 47.365 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 45.173 45.174 dbcsr_multiply_generic 2286 12.5 0.095 0.099 37.734 38.176 qs_scf_new_mos 108 7.5 0.000 0.001 34.521 34.831 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.521 34.831 ot_scf_mini 108 9.5 0.002 0.002 32.833 33.039 multiply_cannon 2286 13.5 0.180 0.186 29.457 30.901 multiply_cannon_loop 2286 14.5 1.491 1.572 28.694 30.149 velocity_verlet 10 3.0 0.001 0.001 26.553 26.554 ot_mini 108 10.5 0.001 0.001 21.234 21.471 qs_ot_get_derivative 108 11.5 0.001 0.001 18.130 18.334 mp_waitall_1 245248 16.5 10.574 17.650 10.574 17.650 multiply_cannon_metrocomm3 54864 15.5 0.068 0.075 7.249 15.659 multiply_cannon_multrec 54864 15.5 4.147 6.451 8.983 13.383 rebuild_ks_matrix 119 8.3 0.000 0.000 8.176 8.322 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.176 8.322 mp_sum_l 7207 12.9 6.119 7.738 6.119 7.738 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.222 7.359 dbcsr_mm_accdrv_process 76910 16.1 1.203 1.858 4.759 7.146 multiply_cannon_sync_h2d 54864 15.5 5.777 7.025 5.777 7.025 init_scf_run 11 5.9 0.000 0.001 6.948 6.948 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.948 6.948 qs_ot_get_p 119 10.4 0.001 0.001 6.675 6.945 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.247 6.673 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.896 6.012 jit_kernel_multiply 13 15.8 3.494 5.258 3.494 5.258 calculate_first_density_matrix 1 7.0 0.001 0.001 4.727 4.735 sum_up_and_integrate 119 10.3 0.012 0.015 4.724 4.731 integrate_v_rspace 119 11.3 0.002 0.002 4.711 4.720 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.485 4.606 calculate_rho_elec 119 8.7 0.011 0.017 4.484 4.605 multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 2.527 4.575 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.000 4.002 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.789 3.855 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.724 3.766 calculate_dm_sparse 119 9.5 0.000 0.001 3.398 3.560 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.901 3.132 apply_single 119 13.6 0.000 0.000 2.901 3.132 rs_pw_transfer 974 11.9 0.011 0.012 2.953 3.079 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.911 2.911 ot_diis_step 108 11.5 0.006 0.006 2.773 2.773 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.700 2.760 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.657 2.658 cp_fm_redistribute_end 50 14.0 2.415 2.632 2.421 2.634 acc_transpose_blocks 54864 15.5 0.235 0.255 1.973 2.571 density_rs2pw 119 9.7 0.004 0.004 2.441 2.569 cp_fm_diag_elpa_base 50 14.0 0.210 2.542 0.211 2.550 init_scf_loop 11 6.9 0.000 0.000 2.173 2.173 wfi_extrapolate 11 7.9 0.001 0.001 2.161 2.161 grid_integrate_task_list 119 12.3 2.027 2.152 2.027 2.152 pw_transfer 1439 11.6 0.053 0.059 1.989 2.070 potential_pw2rs 119 12.3 0.004 0.004 2.049 2.065 mp_sum_d 4129 12.0 1.434 2.058 1.434 2.058 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.913 1.996 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.871 1.911 make_m2s 4572 13.5 0.053 0.056 1.842 1.892 make_images 4572 14.5 0.132 0.138 1.760 1.809 fft3d_ps 1201 14.6 0.370 0.473 1.684 1.763 fft_wrap_pw1pw2_140 487 13.2 0.082 0.094 1.477 1.564 mp_alltoall_d11v 2130 13.8 1.421 1.541 1.421 1.541 acc_transpose_blocks_kernels 54864 16.5 0.256 0.386 0.970 1.418 mp_waitany 12084 13.8 1.241 1.368 1.241 1.368 grid_collocate_task_list 119 9.7 1.286 1.345 1.286 1.345 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.855 1.235 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=57.681000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 488.062976E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1999032. 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 0.141 0.247 41.106 41.108 qs_mol_dyn_low 1 2.0 0.005 0.013 40.229 40.237 qs_forces 11 3.9 0.005 0.015 40.145 40.146 qs_energies 11 4.9 0.009 0.031 38.360 38.364 scf_env_do_scf 11 5.9 0.001 0.001 32.657 32.658 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 30.012 30.015 dbcsr_multiply_generic 2286 12.5 0.101 0.103 21.974 22.338 qs_scf_new_mos 108 7.5 0.001 0.001 20.429 20.670 qs_scf_loop_do_ot 108 8.5 0.001 0.002 20.428 20.669 ot_scf_mini 108 9.5 0.003 0.004 19.526 19.695 velocity_verlet 10 3.0 0.001 0.001 18.760 18.761 multiply_cannon 2286 13.5 0.207 0.220 16.738 18.308 multiply_cannon_loop 2286 14.5 0.901 0.975 15.588 16.894 ot_mini 108 10.5 0.001 0.001 12.057 12.286 mp_waitall_1 200699 16.5 5.942 11.163 5.942 11.163 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.278 9.862 qs_ot_get_derivative 108 11.5 0.001 0.001 9.575 9.749 multiply_cannon_multrec 27432 15.5 1.969 4.324 6.105 9.231 rebuild_ks_matrix 119 8.3 0.000 0.000 7.491 7.637 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.029 7.491 7.637 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.577 6.709 dbcsr_mm_accdrv_process 47894 16.0 3.210 5.320 4.067 6.069 qs_ot_get_p 119 10.4 0.001 0.002 4.589 4.827 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.739 4.602 sum_up_and_integrate 119 10.3 0.024 0.027 4.443 4.452 integrate_v_rspace 119 11.3 0.002 0.003 4.418 4.429 init_scf_run 11 5.9 0.000 0.001 4.355 4.355 scf_env_initial_rho_setup 11 6.9 0.013 0.044 4.354 4.355 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.071 4.177 apply_single 119 13.6 0.000 0.000 3.071 4.177 mp_sum_l 7207 12.9 2.116 4.081 2.116 4.081 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.998 4.031 calculate_rho_elec 119 8.7 0.021 0.024 3.997 4.031 rs_pw_transfer 974 11.9 0.010 0.011 2.898 3.329 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.986 3.005 make_m2s 4572 13.5 0.052 0.054 2.692 2.925 multiply_cannon_sync_h2d 27432 15.5 2.191 2.869 2.191 2.869 make_images 4572 14.5 0.199 0.235 2.603 2.835 calculate_first_density_matrix 1 7.0 0.003 0.011 2.798 2.815 density_rs2pw 119 9.7 0.004 0.004 2.321 2.772 init_scf_loop 11 6.9 0.001 0.007 2.616 2.623 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.532 2.532 ot_diis_step 108 11.5 0.011 0.011 2.431 2.432 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.209 2.300 calculate_dm_sparse 119 9.5 0.000 0.001 2.206 2.284 potential_pw2rs 119 12.3 0.006 0.006 2.149 2.162 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.160 2.160 cp_fm_redistribute_end 50 14.0 1.787 2.134 1.791 2.136 pw_transfer 1439 11.6 0.065 0.071 2.096 2.133 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.084 2.087 cp_fm_diag_elpa_base 50 14.0 0.330 2.021 0.343 2.072 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.004 2.045 jit_kernel_multiply 9 16.2 0.805 1.989 0.805 1.989 grid_integrate_task_list 119 12.3 1.839 1.943 1.839 1.943 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.875 1.914 fft3d_ps 1201 14.6 0.512 0.563 1.706 1.744 prepare_preconditioner 11 7.9 0.000 0.000 1.640 1.667 make_preconditioner 11 8.9 0.000 0.002 1.640 1.667 make_images_data 4572 15.5 0.044 0.050 1.196 1.616 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.538 1.597 acc_transpose_blocks 27432 15.5 0.111 0.115 1.248 1.586 fft_wrap_pw1pw2_140 487 13.2 0.079 0.086 1.511 1.550 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.040 1.488 wfi_extrapolate 11 7.9 0.001 0.001 1.488 1.488 mp_alltoall_d11v 2130 13.8 1.246 1.482 1.246 1.482 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.415 1.424 grid_collocate_task_list 119 9.7 1.230 1.363 1.230 1.363 mp_allgather_i34 2286 14.5 0.594 1.352 0.594 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.197 1.247 mp_sum_d 4129 12.0 0.671 1.131 0.671 1.131 mp_waitany 5720 13.7 0.557 0.997 0.557 0.997 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.975 0.989 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 0.975 0.977 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.148 0.558 0.976 make_images_sizes 4572 15.5 0.005 0.005 0.682 0.971 mp_alltoall_i44 4572 16.5 0.678 0.966 0.678 0.966 acc_transpose_blocks_kernels 27432 16.5 0.183 0.271 0.712 0.956 mp_alltoall_z22v 1201 16.6 0.759 0.872 0.759 0.872 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.607 0.813 0.845 dbcsr_dot_sd 1205 11.9 0.072 0.089 0.446 0.839 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.108000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 521.904128E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 2436885. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.078 34.617 34.636 qs_mol_dyn_low 1 2.0 0.003 0.004 34.273 34.281 qs_forces 11 3.9 0.003 0.006 33.500 33.501 qs_energies 11 4.9 0.002 0.004 31.911 31.914 scf_env_do_scf 11 5.9 0.001 0.002 26.840 26.840 scf_env_do_scf_inner_loop 108 6.5 0.007 0.041 24.199 24.200 dbcsr_multiply_generic 2286 12.5 0.095 0.098 17.250 17.316 velocity_verlet 10 3.0 0.004 0.029 16.443 16.466 qs_scf_new_mos 108 7.5 0.001 0.001 15.475 15.492 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.474 15.491 ot_scf_mini 108 9.5 0.002 0.003 14.743 14.757 multiply_cannon 2286 13.5 0.196 0.203 13.825 14.598 multiply_cannon_loop 2286 14.5 0.635 0.664 13.023 13.821 ot_mini 108 10.5 0.001 0.001 9.289 9.310 qs_ot_get_derivative 108 11.5 0.001 0.001 7.795 7.809 multiply_cannon_multrec 18288 15.5 1.948 2.866 6.927 7.353 rebuild_ks_matrix 119 8.3 0.000 0.000 6.638 6.652 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.637 6.652 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.887 5.900 dbcsr_mm_accdrv_process 38222 16.0 4.281 5.591 4.895 5.860 mp_waitall_1 158411 16.6 3.294 4.522 3.294 4.522 sum_up_and_integrate 119 10.3 0.029 0.030 4.171 4.175 integrate_v_rspace 119 11.3 0.002 0.003 4.142 4.149 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.252 3.869 init_scf_run 11 5.9 0.000 0.001 3.859 3.860 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.859 3.859 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.760 3.772 calculate_rho_elec 119 8.7 0.030 0.031 3.759 3.771 qs_ot_get_p 119 10.4 0.001 0.001 3.265 3.280 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.863 2.923 rs_pw_transfer 974 11.9 0.009 0.010 2.550 2.828 init_scf_loop 11 6.9 0.001 0.003 2.623 2.623 calculate_first_density_matrix 1 7.0 0.001 0.002 2.583 2.584 density_rs2pw 119 9.7 0.004 0.004 2.221 2.507 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.026 2.339 apply_single 119 13.6 0.000 0.000 2.026 2.339 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.145 2.149 pw_transfer 1439 11.6 0.066 0.071 2.099 2.112 make_m2s 4572 13.5 0.044 0.045 1.959 2.107 jit_kernel_multiply 10 16.3 0.563 2.033 0.563 2.033 make_images 4572 14.5 0.189 0.202 1.873 2.021 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 2.005 2.018 calculate_dm_sparse 119 9.5 0.000 0.000 1.938 1.946 potential_pw2rs 119 12.3 0.007 0.008 1.909 1.917 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.882 1.884 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.876 1.876 grid_integrate_task_list 119 12.3 1.795 1.871 1.795 1.871 prepare_preconditioner 11 7.9 0.000 0.000 1.819 1.821 make_preconditioner 11 8.9 0.000 0.002 1.818 1.821 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.669 1.755 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.723 1.730 fft3d_ps 1201 14.6 0.524 0.543 1.684 1.697 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.634 1.635 acc_transpose_blocks 18288 15.5 0.078 0.079 1.380 1.615 cp_fm_redistribute_end 50 14.0 1.218 1.612 1.219 1.613 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.591 1.598 multiply_cannon_sync_h2d 18288 15.5 1.387 1.595 1.387 1.595 fft_wrap_pw1pw2_140 487 13.2 0.091 0.095 1.572 1.585 cp_fm_diag_elpa_base 50 14.0 0.377 1.532 0.391 1.578 ot_diis_step 108 11.5 0.011 0.012 1.474 1.474 mp_sum_l 7207 12.9 1.096 1.407 1.096 1.407 grid_collocate_task_list 119 9.7 1.212 1.371 1.212 1.371 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.302 1.306 wfi_extrapolate 11 7.9 0.001 0.001 1.225 1.225 acc_transpose_blocks_kernels 18288 16.5 0.211 0.219 0.935 1.166 make_images_data 4572 15.5 0.044 0.048 0.890 1.089 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.757 0.977 qs_energies_init_hamiltonians 11 5.9 0.005 0.007 0.971 0.973 jit_kernel_transpose 5 15.6 0.725 0.957 0.725 0.957 mp_alltoall_d11v 2130 13.8 0.778 0.897 0.778 0.897 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.875 0.896 mp_alltoall_z22v 1201 16.6 0.753 0.851 0.753 0.851 mp_waitany 9880 13.7 0.541 0.841 0.541 0.841 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.822 0.824 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.123 0.532 0.815 mp_sum_dm 438 4.9 0.756 0.785 0.756 0.785 cp_fm_cholesky_invert 11 10.9 0.767 0.771 0.767 0.771 update_particle_set 20 4.0 0.000 0.000 0.731 0.758 md_write_output 11 3.9 0.014 0.438 0.025 0.742 md_output 10 3.0 0.000 0.000 0.026 0.738 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.664 0.727 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.636000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.454545, yerr=2.016461 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 544.911360E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.176 37.956 38.008 qs_mol_dyn_low 1 2.0 0.003 0.005 37.568 37.576 qs_forces 11 3.9 0.002 0.003 37.350 37.351 qs_energies 11 4.9 0.007 0.045 35.602 35.610 scf_env_do_scf 11 5.9 0.050 0.398 29.854 29.858 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 25.816 25.817 dbcsr_multiply_generic 2286 12.5 0.102 0.110 19.281 19.427 velocity_verlet 10 3.0 0.001 0.001 18.524 18.532 qs_scf_new_mos 108 7.5 0.001 0.001 16.830 16.881 qs_scf_loop_do_ot 108 8.5 0.002 0.010 16.830 16.880 multiply_cannon 2286 13.5 0.234 0.277 15.466 16.059 ot_scf_mini 108 9.5 0.003 0.004 15.888 15.938 multiply_cannon_loop 2286 14.5 0.931 0.966 14.487 14.905 ot_mini 108 10.5 0.001 0.001 9.917 9.983 multiply_cannon_multrec 27432 15.5 2.632 3.558 8.972 9.488 qs_ot_get_derivative 108 11.5 0.001 0.001 8.108 8.160 dbcsr_mm_accdrv_process 47916 15.9 5.448 7.339 6.248 7.729 rebuild_ks_matrix 119 8.3 0.000 0.000 6.901 6.953 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.901 6.953 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.162 6.201 init_scf_run 11 5.9 0.000 0.002 4.318 4.319 scf_env_initial_rho_setup 11 6.9 0.000 0.002 4.318 4.318 sum_up_and_integrate 119 10.3 0.035 0.038 4.048 4.054 integrate_v_rspace 119 11.3 0.002 0.003 4.013 4.019 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.832 3.865 calculate_rho_elec 119 8.7 0.040 0.046 3.832 3.864 init_scf_loop 11 6.9 0.003 0.024 3.622 3.625 qs_ot_get_p 119 10.4 0.001 0.001 3.328 3.404 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.720 3.190 mp_waitall_1 137007 16.6 2.412 3.140 2.412 3.140 calculate_first_density_matrix 1 7.0 0.001 0.002 2.884 2.886 prepare_preconditioner 11 7.9 0.000 0.000 2.684 2.692 make_preconditioner 11 8.9 0.007 0.057 2.684 2.692 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.286 2.618 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.104 2.582 apply_single 119 13.6 0.000 0.000 2.104 2.581 rs_pw_transfer 974 11.9 0.009 0.009 2.335 2.535 make_m2s 4572 13.5 0.054 0.056 2.337 2.460 density_rs2pw 119 9.7 0.004 0.004 2.234 2.426 make_images 4572 14.5 0.269 0.330 2.229 2.350 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.337 2.338 pw_transfer 1439 11.6 0.066 0.072 2.268 2.306 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.175 2.218 calculate_dm_sparse 119 9.5 0.000 0.000 2.082 2.144 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.125 2.140 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.024 2.033 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.950 1.976 acc_transpose_blocks 27432 15.5 0.113 0.115 1.724 1.920 grid_integrate_task_list 119 12.3 1.815 1.913 1.815 1.913 fft3d_ps 1201 14.6 0.565 0.616 1.849 1.890 jit_kernel_multiply 10 16.0 0.740 1.831 0.740 1.831 fft_wrap_pw1pw2_140 487 13.2 0.089 0.097 1.763 1.809 potential_pw2rs 119 12.3 0.008 0.009 1.777 1.782 ot_diis_step 108 11.5 0.012 0.012 1.768 1.768 mp_sum_l 7207 12.9 1.138 1.735 1.138 1.735 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.707 1.708 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.446 1.447 cp_fm_redistribute_end 50 14.0 0.955 1.417 0.956 1.419 cp_fm_diag_elpa_base 50 14.0 0.439 1.347 0.459 1.386 wfi_extrapolate 11 7.9 0.001 0.001 1.380 1.380 grid_collocate_task_list 119 9.7 1.221 1.360 1.221 1.360 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.906 1.330 acc_transpose_blocks_kernels 27432 16.5 0.269 0.278 1.096 1.293 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.262 1.273 mp_alltoall_i22 627 13.8 0.792 1.142 0.792 1.142 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.133 1.134 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.112 1.130 cp_fm_upper_to_full 72 13.5 0.810 1.119 0.810 1.119 dbcsr_complete_redistribute 329 12.2 0.123 0.172 0.833 1.105 make_images_data 4572 15.5 0.045 0.049 0.942 1.079 multiply_cannon_sync_h2d 27432 15.5 0.987 1.038 0.987 1.038 jit_kernel_transpose 5 15.6 0.827 1.028 0.827 1.028 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.806 1.024 multiply_cannon_metrocomm1 27432 15.5 0.033 0.034 0.453 0.953 mp_alltoall_d11v 2130 13.8 0.814 0.918 0.814 0.918 mp_alltoall_z22v 1201 16.6 0.868 0.910 0.868 0.910 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.611 0.877 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.874 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.782 0.856 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.847 0.852 cp_fm_cholesky_invert 11 10.9 0.802 0.805 0.802 0.805 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.008000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=517.454545, yerr=2.310594 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 615.182336E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.047 29.776 29.777 qs_mol_dyn_low 1 2.0 0.003 0.003 29.461 29.469 qs_forces 11 3.9 0.002 0.002 29.398 29.399 qs_energies 11 4.9 0.001 0.002 27.658 27.661 scf_env_do_scf 11 5.9 0.000 0.001 22.394 22.394 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 19.716 19.717 velocity_verlet 10 3.0 0.001 0.001 14.910 14.913 dbcsr_multiply_generic 2286 12.5 0.093 0.095 12.972 13.097 qs_scf_new_mos 108 7.5 0.001 0.001 11.444 11.471 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.444 11.470 multiply_cannon 2286 13.5 0.229 0.235 10.305 10.824 ot_scf_mini 108 9.5 0.002 0.002 10.757 10.784 multiply_cannon_loop 2286 14.5 0.330 0.343 9.395 9.626 multiply_cannon_multrec 9144 15.5 1.698 1.938 6.194 6.392 rebuild_ks_matrix 119 8.3 0.000 0.000 6.190 6.215 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.190 6.215 ot_mini 108 10.5 0.001 0.001 6.021 6.054 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.527 5.550 qs_ot_get_derivative 108 11.5 0.001 0.001 4.723 4.752 dbcsr_mm_accdrv_process 12550 15.8 3.362 4.426 4.395 4.476 sum_up_and_integrate 119 10.3 0.038 0.040 3.811 3.814 init_scf_run 11 5.9 0.000 0.001 3.807 3.807 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.807 3.807 integrate_v_rspace 119 11.3 0.003 0.003 3.773 3.777 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.676 3.682 calculate_rho_elec 119 8.7 0.060 0.061 3.675 3.682 qs_ot_get_p 119 10.4 0.001 0.001 2.943 2.982 init_scf_loop 11 6.9 0.000 0.000 2.657 2.658 calculate_first_density_matrix 1 7.0 0.001 0.001 2.596 2.598 pw_transfer 1439 11.6 0.066 0.070 2.203 2.212 density_rs2pw 119 9.7 0.004 0.004 2.056 2.189 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.109 2.120 mp_waitall_1 115863 16.7 1.645 2.104 1.645 2.104 calculate_dm_sparse 119 9.5 0.000 0.000 2.009 2.026 rs_pw_transfer 974 11.9 0.008 0.008 1.899 2.019 make_m2s 4572 13.5 0.034 0.035 1.840 1.991 grid_integrate_task_list 119 12.3 1.844 1.939 1.844 1.939 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.910 1.912 make_images 4572 14.5 0.267 0.301 1.751 1.901 prepare_preconditioner 11 7.9 0.000 0.000 1.867 1.871 make_preconditioner 11 8.9 0.000 0.000 1.867 1.871 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.750 1.781 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.777 1.778 fft3d_ps 1201 14.6 0.564 0.574 1.768 1.777 jit_kernel_multiply 9 15.5 0.995 1.745 0.995 1.745 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.708 1.720 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.695 1.696 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.614 1.630 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.611 1.621 potential_pw2rs 119 12.3 0.010 0.011 1.535 1.538 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.444 1.445 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.424 1.430 cp_fm_redistribute_end 50 14.0 0.719 1.414 0.720 1.414 grid_collocate_task_list 119 9.7 1.274 1.397 1.274 1.397 cp_fm_diag_elpa_base 50 14.0 0.648 1.335 0.692 1.393 ot_diis_step 108 11.5 0.013 0.013 1.280 1.280 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.223 1.224 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.181 1.195 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.151 1.175 apply_single 119 13.6 0.000 0.000 1.151 1.175 acc_transpose_blocks 9144 15.5 0.039 0.040 1.160 1.166 wfi_extrapolate 11 7.9 0.001 0.001 1.154 1.154 make_images_data 4572 15.5 0.038 0.041 0.850 1.048 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.759 1.007 cp_fm_cholesky_invert 11 10.9 0.938 0.941 0.938 0.941 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.931 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.916 0.919 mp_alltoall_d11v 2130 13.8 0.690 0.820 0.690 0.820 jit_kernel_transpose 5 15.6 0.798 0.799 0.798 0.799 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.787 0.789 multiply_cannon_sync_h2d 9144 15.5 0.701 0.780 0.701 0.780 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.748 0.756 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.677 0.725 mp_alltoall_z22v 1201 16.6 0.652 0.710 0.652 0.710 mp_allgather_i34 2286 14.5 0.245 0.644 0.245 0.644 yz_to_x 606 15.1 0.265 0.275 0.601 0.621 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.344 0.599 x_to_yz 595 16.2 0.276 0.287 0.591 0.598 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.777000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=582.000000, yerr=5.656854 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 761.851904E+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 0.075 0.103 44.166 44.170 qs_mol_dyn_low 1 2.0 0.003 0.003 43.852 43.862 qs_forces 11 3.9 0.002 0.002 43.786 43.787 qs_energies 11 4.9 0.001 0.001 41.762 41.765 scf_env_do_scf 11 5.9 0.001 0.001 34.252 34.252 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.245 26.246 velocity_verlet 10 3.0 0.001 0.001 23.701 23.707 dbcsr_multiply_generic 2286 12.5 0.101 0.102 18.767 18.999 qs_scf_new_mos 108 7.5 0.001 0.001 16.197 16.279 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.196 16.279 multiply_cannon 2286 13.5 0.302 0.309 14.824 15.797 ot_scf_mini 108 9.5 0.002 0.002 15.100 15.189 multiply_cannon_loop 2286 14.5 0.344 0.351 13.548 14.491 multiply_cannon_multrec 9144 15.5 3.377 4.739 9.511 9.671 ot_mini 108 10.5 0.001 0.001 8.961 9.066 init_scf_loop 11 6.9 0.000 0.000 7.979 7.983 rebuild_ks_matrix 119 8.3 0.000 0.000 7.568 7.698 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.568 7.697 dbcsr_mm_accdrv_process 12550 15.8 4.159 6.112 6.011 7.378 qs_ot_get_derivative 108 11.5 0.001 0.001 6.964 7.052 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.851 6.967 prepare_preconditioner 11 7.9 0.000 0.000 6.904 6.916 make_preconditioner 11 8.9 0.000 0.000 6.904 6.916 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.475 6.794 init_scf_run 11 5.9 0.000 0.001 5.455 5.455 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.455 5.455 cp_fm_upper_to_full 72 14.2 3.149 4.524 3.149 4.524 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.373 4.381 calculate_rho_elec 119 8.7 0.118 0.121 4.372 4.380 sum_up_and_integrate 119 10.3 0.065 0.067 4.103 4.108 integrate_v_rspace 119 11.3 0.003 0.003 4.038 4.044 calculate_first_density_matrix 1 7.0 0.001 0.001 3.952 3.956 mp_waitall_1 94719 16.7 2.537 3.517 2.537 3.517 qs_ot_get_p 119 10.4 0.001 0.001 3.351 3.479 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.602 3.033 pw_transfer 1439 11.6 0.069 0.070 2.895 2.900 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.796 2.800 dbcsr_complete_redistribute 329 12.2 0.287 0.292 2.000 2.797 jit_kernel_multiply 10 15.6 1.825 2.753 1.825 2.753 calculate_dm_sparse 119 9.5 0.000 0.000 2.714 2.736 make_m2s 4572 13.5 0.038 0.038 2.371 2.560 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.173 2.477 apply_single 119 13.6 0.000 0.000 2.173 2.476 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.665 2.464 make_images 4572 14.5 0.350 0.380 2.249 2.439 fft3d_ps 1201 14.6 0.597 0.605 2.418 2.423 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.418 2.419 fft_wrap_pw1pw2_140 487 13.2 0.096 0.098 2.349 2.356 density_rs2pw 119 9.7 0.004 0.004 2.281 2.298 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.348 2.272 mp_alltoall_i22 627 13.8 1.402 2.239 1.402 2.239 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.424 2.217 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.156 2.197 grid_integrate_task_list 119 12.3 2.058 2.069 2.058 2.069 qs_ot_p2m_diag 50 11.0 0.042 0.043 2.063 2.064 ot_diis_step 108 11.5 0.014 0.014 1.971 1.971 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.786 1.786 mp_sum_l 7207 12.9 1.037 1.784 1.037 1.784 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.781 1.782 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.767 1.775 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.703 1.748 rs_pw_transfer 974 11.9 0.009 0.010 1.518 1.545 cp_fm_cholesky_invert 11 10.9 1.529 1.532 1.529 1.532 grid_collocate_task_list 119 9.7 1.491 1.501 1.491 1.501 potential_pw2rs 119 12.3 0.014 0.014 1.489 1.492 hybrid_alltoall_any 4725 16.4 0.087 0.146 1.218 1.480 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.459 1.459 cp_fm_diag_elpa_base 50 14.0 1.313 1.365 1.457 1.457 wfi_extrapolate 11 7.9 0.001 0.001 1.431 1.431 make_images_data 4572 15.5 0.042 0.045 1.155 1.394 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.158 1.176 mp_alltoall_d11v 2130 13.8 1.127 1.146 1.127 1.146 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.120 1.137 acc_transpose_blocks 9144 15.5 0.039 0.039 1.118 1.135 make_basis_sm 11 9.8 0.000 0.000 1.080 1.080 multiply_cannon_sync_h2d 9144 15.5 1.043 1.047 1.043 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.981 1.013 yz_to_x 606 15.1 0.460 0.473 0.974 0.986 qs_create_task_list 11 7.9 0.001 0.001 0.944 0.957 generate_qs_task_list 11 8.9 0.370 0.389 0.943 0.957 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.930 0.943 parallel_gemm_fm 81 9.0 0.000 0.000 0.922 0.923 parallel_gemm_fm_cosma 81 10.0 0.922 0.923 0.922 0.923 mp_alltoall_z22v 1201 16.6 0.868 0.920 0.868 0.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.170000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=711.181818, yerr=14.376864 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.218752E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.068 86.725 86.727 qs_mol_dyn_low 1 2.0 0.003 0.005 86.355 86.366 qs_forces 11 3.9 0.003 0.006 86.066 86.067 qs_energies 11 4.9 0.011 0.020 83.147 83.169 scf_env_do_scf 11 5.9 0.000 0.001 73.452 73.455 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 67.602 67.603 dbcsr_multiply_generic 2055 12.4 0.109 0.112 53.980 54.302 qs_scf_new_mos 99 7.5 0.000 0.001 49.887 50.071 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.886 50.070 ot_scf_mini 99 9.5 0.002 0.002 47.432 47.546 multiply_cannon 2055 13.4 0.174 0.181 43.981 44.983 velocity_verlet 10 3.0 0.001 0.001 43.704 43.707 multiply_cannon_loop 2055 14.4 1.547 1.591 42.974 43.677 ot_mini 99 10.5 0.001 0.001 28.915 29.022 qs_ot_get_derivative 99 11.5 0.001 0.001 22.010 22.144 multiply_cannon_multrec 49320 15.4 12.072 13.091 18.114 18.942 rebuild_ks_matrix 110 8.3 0.000 0.000 14.800 14.940 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.800 14.940 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.990 13.123 mp_waitall_1 220248 16.4 12.067 12.899 12.067 12.899 multiply_cannon_sync_h2d 49320 15.4 9.896 10.612 9.896 10.612 qs_ot_get_p 110 10.4 0.001 0.002 9.907 10.035 multiply_cannon_metrocomm3 49320 15.4 0.078 0.083 7.196 8.112 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.535 8.067 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.202 7.790 apply_single 110 13.6 0.000 0.001 7.202 7.790 init_scf_run 11 5.9 0.000 0.001 7.429 7.430 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.429 7.429 sum_up_and_integrate 110 10.3 0.037 0.043 7.250 7.266 integrate_v_rspace 110 11.3 0.003 0.004 7.213 7.238 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.777 6.909 calculate_rho_elec 110 8.6 0.021 0.026 6.776 6.909 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.795 6.859 ot_diis_step 99 11.5 0.005 0.006 6.557 6.557 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.482 6.520 dbcsr_mm_accdrv_process 87628 16.1 2.114 2.225 5.921 6.278 mp_sum_l 6514 12.8 5.463 6.232 5.463 6.232 init_scf_loop 11 6.9 0.000 0.001 5.822 5.823 cp_dbcsr_syevd 48 12.0 0.002 0.002 5.448 5.448 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.929 4.932 cp_fm_redistribute_end 48 14.0 4.299 4.900 4.303 4.902 cp_fm_diag_elpa_base 48 14.0 0.591 4.745 0.595 4.773 rs_pw_transfer 902 11.9 0.011 0.013 3.865 4.661 calculate_dm_sparse 110 9.5 0.000 0.001 4.280 4.399 density_rs2pw 110 9.6 0.004 0.005 3.600 4.394 make_m2s 4110 13.4 0.061 0.067 4.090 4.188 make_images 4110 14.4 0.177 0.190 3.994 4.097 wfi_extrapolate 11 7.9 0.001 0.001 4.089 4.090 multiply_cannon_metrocomm1 49320 15.4 0.059 0.064 2.905 3.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.723 3.727 jit_kernel_multiply 13 15.9 3.524 3.651 3.524 3.651 prepare_preconditioner 11 7.9 0.000 0.000 3.601 3.620 make_preconditioner 11 8.9 0.000 0.000 3.601 3.620 pw_transfer 1331 11.6 0.054 0.064 3.473 3.538 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.385 3.453 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.390 3.445 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.367 3.418 grid_integrate_task_list 110 12.3 3.236 3.394 3.236 3.394 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.324 3.359 calculate_first_density_matrix 1 7.0 0.001 0.002 3.242 3.252 fft3d_ps 1111 14.6 0.781 0.879 2.901 2.962 fft_wrap_pw1pw2_140 451 13.1 0.183 0.210 2.826 2.906 potential_pw2rs 110 12.3 0.006 0.007 2.807 2.836 mp_waitany 14300 13.8 1.815 2.618 1.815 2.618 mp_alltoall_d11v 2046 13.8 2.099 2.534 2.099 2.534 acc_transpose_blocks 49320 15.4 0.227 0.243 2.256 2.392 grid_collocate_task_list 110 9.6 2.082 2.320 2.082 2.320 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.118 2.155 mp_sum_d 3883 11.9 1.594 2.081 1.594 2.081 cp_fm_cholesky_invert 11 10.9 1.986 1.990 1.986 1.990 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.952 1.972 make_images_data 4110 15.4 0.042 0.044 1.813 1.952 hybrid_alltoall_any 4261 16.3 0.081 0.478 1.598 1.881 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=86.727000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.374103 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 590.741504E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 1327077. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.030 72.154 72.155 qs_mol_dyn_low 1 2.0 0.003 0.004 71.809 71.819 qs_forces 11 3.9 0.002 0.002 71.687 71.688 qs_energies 11 4.9 0.001 0.002 68.324 68.327 scf_env_do_scf 11 5.9 0.000 0.001 57.996 58.000 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.045 50.045 dbcsr_multiply_generic 2055 12.4 0.129 0.146 39.545 39.685 velocity_verlet 10 3.0 0.001 0.001 37.049 37.051 multiply_cannon 2055 13.4 0.223 0.246 32.766 34.078 qs_scf_new_mos 99 7.5 0.001 0.001 33.218 33.328 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.218 33.328 multiply_cannon_loop 2055 14.4 0.928 0.947 31.430 32.357 ot_scf_mini 99 9.5 0.003 0.003 31.554 31.673 ot_mini 99 10.5 0.001 0.001 18.691 18.815 multiply_cannon_multrec 24660 15.4 7.637 9.662 14.683 16.970 rebuild_ks_matrix 110 8.3 0.000 0.001 14.132 14.232 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 14.131 14.231 qs_ot_get_derivative 99 11.5 0.001 0.001 12.894 13.014 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.450 12.539 mp_waitall_1 176588 16.5 8.006 10.757 8.006 10.757 multiply_cannon_metrocomm3 24660 15.4 0.069 0.071 5.423 8.579 multiply_cannon_sync_h2d 24660 15.4 7.094 8.086 7.094 8.086 init_scf_run 11 5.9 0.000 0.001 7.936 7.937 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.936 7.937 init_scf_loop 11 6.9 0.000 0.000 7.911 7.912 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.498 7.232 apply_single 110 13.6 0.000 0.001 6.498 7.231 dbcsr_mm_accdrv_process 52282 16.1 5.420 6.609 6.886 7.188 sum_up_and_integrate 110 10.3 0.051 0.058 6.845 6.859 integrate_v_rspace 110 11.3 0.002 0.003 6.794 6.810 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.407 6.420 calculate_rho_elec 110 8.6 0.040 0.047 6.407 6.419 qs_ot_get_p 110 10.4 0.001 0.001 6.204 6.364 prepare_preconditioner 11 7.9 0.000 0.000 5.803 5.821 make_preconditioner 11 8.9 0.000 0.000 5.803 5.821 ot_diis_step 99 11.5 0.010 0.010 5.750 5.750 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.945 5.696 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.390 5.556 make_m2s 4110 13.4 0.057 0.059 4.361 4.894 make_images 4110 14.4 0.395 0.440 4.251 4.781 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.247 4.267 calculate_first_density_matrix 1 7.0 0.001 0.001 4.250 4.251 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.221 4.223 pw_transfer 1331 11.6 0.066 0.075 3.936 4.078 density_rs2pw 110 9.6 0.004 0.004 3.494 4.022 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.829 3.974 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.835 3.869 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.811 3.811 rs_pw_transfer 902 11.9 0.012 0.013 3.086 3.638 wfi_extrapolate 11 7.9 0.001 0.001 3.595 3.595 calculate_dm_sparse 110 9.5 0.001 0.001 3.370 3.401 fft_wrap_pw1pw2_140 451 13.1 0.204 0.221 3.228 3.378 grid_integrate_task_list 110 12.3 3.163 3.367 3.163 3.367 fft3d_ps 1111 14.6 1.103 1.328 3.179 3.316 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.235 3.303 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.258 3.261 cp_fm_redistribute_end 48 14.0 2.436 3.232 2.438 3.232 cp_fm_diag_elpa_base 48 14.0 0.759 3.084 0.790 3.171 make_images_data 4110 15.4 0.046 0.050 2.421 2.945 hybrid_alltoall_any 4261 16.3 0.101 0.444 2.157 2.897 cp_fm_cholesky_invert 11 10.9 2.696 2.703 2.696 2.703 potential_pw2rs 110 12.3 0.008 0.009 2.557 2.572 grid_collocate_task_list 110 9.6 2.050 2.476 2.050 2.476 mp_sum_l 6514 12.8 1.776 2.362 1.776 2.362 mp_alltoall_d11v 2046 13.8 1.924 2.222 1.924 2.222 jit_kernel_multiply 9 16.4 1.115 2.200 1.115 2.200 acc_transpose_blocks 24660 15.4 0.113 0.116 2.081 2.101 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.967 1.988 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.945 1.955 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.870 1.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.846 1.860 mp_waitany 10164 13.8 1.235 1.796 1.235 1.796 mp_allgather_i34 2055 14.4 0.665 1.690 0.665 1.690 multiply_cannon_metrocomm4 22605 15.4 0.074 0.079 0.774 1.609 rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.219 0.966 1.521 dbcsr_complete_redistribute 325 12.2 0.279 0.344 1.235 1.510 mp_alltoall_z22v 1111 16.6 1.395 1.504 1.395 1.504 mp_irecv_dv 57340 16.2 0.649 1.491 0.649 1.491 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.474 acc_transpose_blocks_kernels 24660 16.4 0.309 0.318 1.460 1.471 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=72.155000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.181818, yerr=7.565690 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 656.285696E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.042 61.710 61.711 qs_mol_dyn_low 1 2.0 0.003 0.003 61.350 61.361 qs_forces 11 3.9 0.011 0.055 61.240 61.242 qs_energies 11 4.9 0.001 0.002 57.993 58.004 scf_env_do_scf 11 5.9 0.000 0.001 49.326 49.326 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.602 40.603 velocity_verlet 10 3.0 0.001 0.001 32.994 32.997 dbcsr_multiply_generic 2055 12.4 0.109 0.113 29.498 29.740 qs_scf_new_mos 99 7.5 0.001 0.001 25.392 25.478 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.392 25.477 multiply_cannon 2055 13.4 0.210 0.221 23.164 24.382 ot_scf_mini 99 9.5 0.002 0.003 24.167 24.267 multiply_cannon_loop 2055 14.4 0.615 0.628 21.967 23.060 ot_mini 99 10.5 0.001 0.001 13.944 14.044 rebuild_ks_matrix 110 8.3 0.000 0.000 12.479 12.604 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.478 12.603 multiply_cannon_multrec 16440 15.4 3.902 4.942 10.688 11.616 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.993 11.110 mp_waitall_1 139946 16.5 7.019 9.728 7.019 9.728 qs_ot_get_derivative 99 11.5 0.001 0.001 9.486 9.585 init_scf_loop 11 6.9 0.000 0.000 8.688 8.689 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.338 6.948 prepare_preconditioner 11 7.9 0.000 0.000 6.916 6.930 make_preconditioner 11 8.9 0.000 0.000 6.916 6.930 dbcsr_mm_accdrv_process 34862 16.1 5.290 6.360 6.640 6.895 sum_up_and_integrate 110 10.3 0.059 0.060 6.629 6.644 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.247 6.597 integrate_v_rspace 110 11.3 0.003 0.003 6.569 6.585 init_scf_run 11 5.9 0.000 0.001 6.232 6.232 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.231 6.232 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.060 6.068 calculate_rho_elec 110 8.6 0.058 0.059 6.059 6.068 qs_ot_get_p 110 10.4 0.001 0.001 5.409 5.547 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.991 5.406 apply_single 110 13.6 0.000 0.000 4.991 5.405 make_m2s 4110 13.4 0.050 0.052 4.160 4.465 ot_diis_step 99 11.5 0.011 0.011 4.427 4.427 density_rs2pw 110 9.6 0.004 0.004 3.168 4.361 make_images 4110 14.4 0.389 0.506 4.045 4.350 multiply_cannon_sync_h2d 16440 15.4 3.683 4.240 3.683 4.240 rs_pw_transfer 902 11.9 0.010 0.011 2.786 3.982 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.155 3.796 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.786 3.790 pw_transfer 1331 11.6 0.066 0.073 3.724 3.731 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.617 3.626 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.447 3.448 grid_integrate_task_list 110 12.3 3.172 3.390 3.172 3.390 calculate_first_density_matrix 1 7.0 0.001 0.001 3.171 3.172 fft_wrap_pw1pw2_140 451 13.1 0.214 0.218 3.105 3.116 calculate_dm_sparse 110 9.5 0.001 0.001 3.037 3.071 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.991 2.993 wfi_extrapolate 11 7.9 0.001 0.001 2.978 2.978 fft3d_ps 1111 14.6 1.090 1.099 2.916 2.924 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.918 2.919 cp_fm_redistribute_end 48 14.0 1.821 2.891 1.823 2.892 cp_fm_diag_elpa_base 48 14.0 1.006 2.741 1.065 2.848 make_images_data 4110 15.4 0.043 0.047 2.411 2.808 cp_fm_cholesky_invert 11 10.9 2.739 2.745 2.739 2.745 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.175 2.736 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.666 2.712 mp_waitany 17072 13.8 1.229 2.482 1.229 2.482 grid_collocate_task_list 110 9.6 2.077 2.473 2.077 2.473 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.367 2.421 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.874 2.385 potential_pw2rs 110 12.3 0.011 0.011 2.373 2.383 mp_alltoall_d11v 2046 13.8 1.759 2.314 1.759 2.314 mp_irecv_dv 48980 15.7 0.803 2.256 0.803 2.256 mp_sum_l 6514 12.8 1.559 2.158 1.559 2.158 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.181 0.919 2.101 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.994 2.006 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.996 2.005 jit_kernel_multiply 6 16.5 0.961 2.002 0.961 2.002 dbcsr_complete_redistribute 325 12.2 0.326 0.356 1.452 1.908 cp_fm_upper_to_full 70 13.6 1.398 1.876 1.398 1.876 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.686 1.699 cp_fm_cholesky_decompose 22 10.9 1.648 1.666 1.648 1.666 mp_allgather_i34 2055 14.4 0.525 1.583 0.525 1.583 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.490 rs_gather_matrices 110 12.3 0.234 0.258 0.947 1.443 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.975 1.422 acc_transpose_blocks 16440 15.4 0.074 0.076 1.264 1.285 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.265 1.271 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.711000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=621.818182, yerr=7.625533 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 728.997888E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.191 0.220 67.383 67.384 qs_mol_dyn_low 1 2.0 0.003 0.005 66.855 66.866 qs_forces 11 3.9 0.002 0.002 66.784 66.786 qs_energies 11 4.9 0.002 0.006 63.342 63.345 scf_env_do_scf 11 5.9 0.001 0.007 53.785 53.788 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 41.797 41.798 velocity_verlet 10 3.0 0.001 0.001 37.591 37.593 dbcsr_multiply_generic 2055 12.4 0.505 0.508 30.164 30.335 qs_scf_new_mos 99 7.5 0.001 0.001 26.446 26.569 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.445 26.569 ot_scf_mini 99 9.5 0.003 0.003 24.827 24.956 multiply_cannon 2055 13.4 0.242 0.268 22.857 23.807 multiply_cannon_loop 2055 14.4 0.879 0.902 21.337 21.894 multiply_cannon_multrec 24660 15.4 4.213 6.833 12.930 14.282 ot_mini 99 10.5 0.001 0.001 14.067 14.217 rebuild_ks_matrix 110 8.3 0.000 0.000 12.403 12.533 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.402 12.533 init_scf_loop 11 6.9 0.001 0.006 11.947 11.947 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.963 11.075 prepare_preconditioner 11 7.9 0.000 0.000 10.174 10.189 make_preconditioner 11 8.9 0.002 0.018 10.174 10.189 qs_ot_get_derivative 99 11.5 0.001 0.001 9.922 10.055 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.389 9.869 dbcsr_mm_accdrv_process 52304 16.0 7.017 8.619 8.571 9.555 sum_up_and_integrate 110 10.3 0.066 0.069 6.655 6.668 integrate_v_rspace 110 11.3 0.003 0.003 6.588 6.602 init_scf_run 11 5.9 0.000 0.001 6.490 6.491 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.490 6.491 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.272 6.281 calculate_rho_elec 110 8.6 0.077 0.081 6.271 6.281 mp_waitall_1 121746 16.5 4.323 6.274 4.323 6.274 qs_ot_get_p 110 10.4 0.001 0.001 5.751 5.926 make_m2s 4110 13.4 0.060 0.061 5.295 5.743 make_images 4110 14.4 0.573 0.695 5.154 5.597 cp_fm_upper_to_full 70 13.8 3.302 4.703 3.302 4.703 ot_diis_step 99 11.5 0.011 0.011 4.107 4.107 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.016 4.107 apply_single 110 13.6 0.000 0.000 4.016 4.106 pw_transfer 1331 11.6 0.065 0.074 3.949 3.980 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.924 3.939 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.843 3.877 dbcsr_complete_redistribute 325 12.2 0.442 0.487 2.721 3.874 density_rs2pw 110 9.6 0.004 0.005 3.196 3.707 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.475 3.496 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.447 3.448 grid_integrate_task_list 110 12.3 3.274 3.438 3.274 3.438 calculate_first_density_matrix 1 7.0 0.001 0.002 3.376 3.379 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.367 3.369 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.302 3.362 multiply_cannon_sync_h2d 24660 15.4 3.170 3.338 3.170 3.338 fft_wrap_pw1pw2_140 451 13.1 0.204 0.214 3.285 3.320 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.170 3.316 calculate_dm_sparse 110 9.5 0.001 0.001 3.157 3.187 fft3d_ps 1111 14.6 1.092 1.128 3.133 3.158 hybrid_alltoall_any 4261 16.3 0.119 0.459 2.316 3.122 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.007 3.074 rs_pw_transfer 902 11.9 0.010 0.011 2.549 3.069 make_images_data 4110 15.4 0.046 0.050 2.612 3.062 wfi_extrapolate 11 7.9 0.001 0.001 3.022 3.022 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.969 3.015 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.774 2.905 cp_fm_cholesky_invert 11 10.9 2.889 2.898 2.889 2.898 mp_alltoall_i22 605 13.7 1.664 2.830 1.664 2.830 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.826 2.828 cp_fm_redistribute_end 48 14.0 1.414 2.798 1.416 2.800 cp_fm_diag_elpa_base 48 14.0 1.301 2.659 1.380 2.770 grid_collocate_task_list 110 9.6 2.181 2.438 2.181 2.438 potential_pw2rs 110 12.3 0.012 0.013 2.318 2.325 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.276 2.277 jit_kernel_multiply 10 15.8 1.223 2.125 1.223 2.125 mp_alltoall_d11v 2046 13.8 1.774 2.104 1.774 2.104 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.777 1.790 cp_fm_cholesky_decompose 22 10.9 1.733 1.788 1.733 1.788 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.711 1.741 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.688 1.704 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.597 1.692 mp_waitany 13376 13.8 1.086 1.605 1.086 1.605 acc_transpose_blocks 24660 15.4 0.108 0.110 1.505 1.525 multiply_cannon_metrocomm4 20550 15.4 0.058 0.060 0.850 1.515 mp_irecv_dv 62702 16.1 0.750 1.438 0.750 1.438 mp_sum_l 6514 12.8 0.941 1.434 0.941 1.434 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.384000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.727273, yerr=7.978276 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 834.834432E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.120 61.267 61.270 qs_mol_dyn_low 1 2.0 0.003 0.003 58.345 60.884 qs_forces 11 3.9 0.002 0.002 57.620 57.620 qs_energies 11 4.9 0.002 0.002 53.885 53.892 scf_env_do_scf 11 5.9 0.000 0.001 44.199 44.200 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.257 36.258 velocity_verlet 10 3.0 0.001 0.001 32.255 32.288 dbcsr_multiply_generic 2055 12.4 0.106 0.107 23.658 23.809 qs_scf_new_mos 99 7.5 0.001 0.001 20.702 20.748 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.702 20.748 ot_scf_mini 99 9.5 0.002 0.002 19.451 19.472 multiply_cannon 2055 13.4 0.244 0.259 18.060 19.399 multiply_cannon_loop 2055 14.4 0.321 0.333 16.712 16.958 rebuild_ks_matrix 110 8.3 0.000 0.000 12.249 12.279 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.249 12.279 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.885 10.911 ot_mini 99 10.5 0.001 0.001 10.538 10.552 multiply_cannon_multrec 8220 15.4 3.268 4.669 7.798 8.771 init_scf_loop 11 6.9 0.000 0.000 7.895 7.896 mp_waitall_1 103326 16.6 6.116 7.816 6.116 7.816 qs_ot_get_derivative 99 11.5 0.001 0.001 6.754 6.773 sum_up_and_integrate 110 10.3 0.079 0.080 6.699 6.710 integrate_v_rspace 110 11.3 0.003 0.003 6.620 6.631 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.589 6.602 calculate_rho_elec 110 8.6 0.116 0.116 6.589 6.602 prepare_preconditioner 11 7.9 0.000 0.000 6.151 6.156 make_preconditioner 11 8.9 0.000 0.000 6.151 6.156 init_scf_run 11 5.9 0.000 0.001 5.985 5.985 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.984 5.984 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.740 5.820 dbcsr_mm_accdrv_process 17442 15.9 2.949 4.065 4.400 5.397 qs_ot_get_p 110 10.4 0.001 0.001 4.963 4.980 make_m2s 4110 13.4 0.038 0.040 4.321 4.598 make_images 4110 14.4 0.634 0.690 4.191 4.468 pw_transfer 1331 11.6 0.066 0.071 4.413 4.426 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.969 4.380 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.305 4.323 ot_diis_step 99 11.5 0.012 0.013 3.762 3.763 fft_wrap_pw1pw2_140 451 13.1 0.241 0.289 3.725 3.744 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.677 3.698 apply_single 110 13.6 0.000 0.000 3.677 3.698 density_rs2pw 110 9.6 0.004 0.004 3.280 3.654 qs_ot_p2m_diag 48 11.0 0.081 0.085 3.602 3.606 grid_integrate_task_list 110 12.3 3.338 3.566 3.338 3.566 fft3d_ps 1111 14.6 1.145 1.159 3.525 3.553 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.297 3.298 md_write_output 11 3.9 0.181 2.880 0.204 3.243 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.242 3.242 md_output 10 3.0 0.000 0.000 0.206 3.241 calculate_first_density_matrix 1 7.0 0.001 0.001 3.067 3.068 calculate_dm_sparse 110 9.5 0.001 0.001 3.006 3.049 multiply_cannon_sync_h2d 8220 15.4 2.928 3.044 2.928 3.044 cp_fm_cholesky_invert 11 10.9 2.954 2.957 2.954 2.957 make_images_data 4110 15.4 0.038 0.043 2.481 2.909 rs_pw_transfer 902 11.9 0.010 0.010 2.507 2.906 hybrid_alltoall_any 4261 16.3 0.199 0.860 2.394 2.869 wfi_extrapolate 11 7.9 0.001 0.001 2.821 2.822 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.785 2.785 cp_fm_redistribute_end 48 14.0 0.710 2.758 0.714 2.759 cp_fm_diag_elpa_base 48 14.0 1.857 2.563 2.035 2.727 mp_max_l 33 2.8 2.541 2.711 2.541 2.711 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.692 2.692 grid_collocate_task_list 110 9.6 2.278 2.538 2.278 2.538 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.324 2.336 potential_pw2rs 110 12.3 0.015 0.015 2.221 2.225 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.074 2.193 mp_alltoall_d11v 2046 13.8 1.730 2.000 1.730 2.000 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.771 2.000 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.978 1.992 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.959 1.973 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.838 1.845 cp_fm_cholesky_decompose 22 10.9 1.754 1.777 1.754 1.777 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.699 1.704 mp_allgather_i34 2055 14.4 0.535 1.673 0.535 1.673 jit_kernel_multiply 8 15.7 1.144 1.652 1.144 1.652 dbcsr_complete_redistribute 325 12.2 0.559 0.597 1.479 1.565 mp_waitany 9240 13.8 1.082 1.500 1.082 1.500 rs_pw_transfer_RS2PW_140 121 11.5 0.396 0.401 1.040 1.442 acc_transpose_blocks 8220 15.4 0.036 0.037 1.323 1.349 qs_create_task_list 11 7.9 0.001 0.001 1.236 1.342 generate_qs_task_list 11 8.9 0.379 0.446 1.235 1.341 mp_alltoall_z22v 1111 16.6 1.265 1.314 1.265 1.314 rs_gather_matrices 110 12.3 0.325 0.363 0.967 1.249 yz_to_x 561 15.1 0.527 0.538 1.216 1.242 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=61.270000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=787.636364, yerr=11.656233 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 1.390178E+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 0.102 0.473 90.104 90.106 qs_mol_dyn_low 1 2.0 0.003 0.003 89.186 89.195 qs_forces 11 3.9 0.002 0.003 89.117 89.118 qs_energies 11 4.9 0.001 0.001 84.914 84.917 scf_env_do_scf 11 5.9 0.001 0.001 74.351 74.351 velocity_verlet 10 3.0 0.001 0.001 56.743 56.749 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.417 45.419 dbcsr_multiply_generic 2055 12.4 0.130 0.132 29.264 29.321 init_scf_loop 11 6.9 0.000 0.000 28.856 28.858 qs_scf_new_mos 99 7.5 0.001 0.001 26.840 26.870 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.839 26.870 prepare_preconditioner 11 7.9 0.000 0.000 26.803 26.806 make_preconditioner 11 8.9 0.000 0.000 26.803 26.806 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.918 26.276 ot_scf_mini 99 9.5 0.002 0.002 25.087 25.106 multiply_cannon 2055 13.4 0.339 0.374 21.873 22.960 multiply_cannon_loop 2055 14.4 0.342 0.345 20.044 20.855 cp_fm_upper_to_full 70 14.2 12.754 18.355 12.754 18.355 rebuild_ks_matrix 110 8.3 0.001 0.001 14.341 14.363 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.340 14.362 ot_mini 99 10.5 0.001 0.001 14.088 14.109 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.999 13.019 dbcsr_complete_redistribute 325 12.2 1.022 1.047 7.490 10.765 multiply_cannon_multrec 8220 15.4 4.370 4.669 9.926 10.105 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.454 9.715 qs_ot_get_derivative 99 11.5 0.001 0.001 9.587 9.606 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.870 9.097 mp_alltoall_i22 605 13.7 5.501 8.751 5.501 8.751 mp_waitall_1 84994 16.7 7.614 8.470 7.614 8.470 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.872 7.909 calculate_rho_elec 110 8.6 0.227 0.227 7.872 7.908 sum_up_and_integrate 110 10.3 0.150 0.151 7.495 7.509 integrate_v_rspace 110 11.3 0.004 0.004 7.345 7.359 init_scf_run 11 5.9 0.000 0.001 6.240 6.240 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.240 6.240 qs_ot_get_p 110 10.4 0.001 0.001 5.836 5.867 make_m2s 4110 13.4 0.043 0.043 5.296 5.809 dbcsr_mm_accdrv_process 11614 15.7 3.373 3.675 5.414 5.655 make_images 4110 14.4 0.878 0.932 5.107 5.620 cp_fm_cholesky_invert 11 10.9 5.519 5.523 5.519 5.523 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.886 5.370 apply_single 110 13.6 0.000 0.000 4.886 5.370 pw_transfer 1331 11.6 0.075 0.075 5.360 5.364 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.758 5.337 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.243 5.248 fft_wrap_pw1pw2_140 451 13.1 0.223 0.225 4.549 4.559 ot_diis_step 99 11.5 0.015 0.016 4.478 4.478 fft3d_ps 1111 14.6 1.296 1.307 4.436 4.442 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.225 4.232 multiply_cannon_sync_h2d 8220 15.4 3.947 3.955 3.947 3.955 density_rs2pw 110 9.6 0.004 0.004 3.894 3.912 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.772 3.772 grid_integrate_task_list 110 12.3 3.669 3.738 3.669 3.738 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.011 3.714 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.701 3.702 hybrid_alltoall_any 4261 16.3 0.256 0.550 2.931 3.634 make_images_data 4110 15.4 0.041 0.044 2.890 3.550 calculate_dm_sparse 110 9.5 0.001 0.001 3.350 3.374 wfi_extrapolate 11 7.9 0.001 0.001 3.342 3.342 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.163 3.163 cp_fm_diag_elpa_base 48 14.0 2.631 2.827 3.161 3.161 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.978 2.981 calculate_first_density_matrix 1 7.0 0.001 0.001 2.773 2.773 grid_collocate_task_list 110 9.6 2.641 2.670 2.641 2.670 potential_pw2rs 110 12.3 0.021 0.021 2.591 2.595 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.462 2.480 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.435 2.445 rs_pw_transfer 902 11.9 0.011 0.011 2.396 2.436 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.230 2.292 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.097 2.165 cp_fm_cholesky_decompose 22 10.9 2.130 2.147 2.130 2.147 mp_sum_l 6514 12.8 1.539 2.127 1.539 2.127 jit_kernel_multiply 10 15.3 1.841 2.113 1.841 2.113 mp_alltoall_d11v 2046 13.8 1.997 2.090 1.997 2.090 qs_create_task_list 11 7.9 0.001 0.001 1.918 1.967 generate_qs_task_list 11 8.9 0.736 0.788 1.917 1.966 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.949 1.952 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.898 1.912 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.784 1.803 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.106000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1236.272727, yerr=70.931582 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.424704E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56513. MP_Allreduce 11298 784. MP_Sync 170 MP_Alltoall 2226 2520935. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.069 0.105 205.024 205.026 qs_mol_dyn_low 1 2.0 0.003 0.004 203.909 203.923 qs_forces 11 3.9 0.003 0.006 203.824 203.825 qs_energies 11 4.9 0.002 0.008 198.230 198.245 scf_env_do_scf 11 5.9 0.003 0.021 181.369 181.373 scf_env_do_scf_inner_loop 117 6.6 0.004 0.012 160.559 160.565 dbcsr_multiply_generic 2507 12.6 0.180 0.184 123.731 124.479 velocity_verlet 10 3.0 0.001 0.001 123.125 123.126 qs_scf_new_mos 117 7.6 0.001 0.001 120.216 120.447 qs_scf_loop_do_ot 117 8.6 0.001 0.002 120.216 120.446 ot_scf_mini 117 9.6 0.003 0.004 113.682 113.896 multiply_cannon 2507 13.6 0.236 0.245 100.878 102.739 multiply_cannon_loop 2507 14.6 2.106 2.184 98.731 100.232 ot_mini 117 10.6 0.001 0.001 65.367 65.629 multiply_cannon_multrec 60168 15.6 33.101 35.202 41.951 44.457 qs_ot_get_derivative 117 11.6 0.001 0.001 40.611 40.846 rebuild_ks_matrix 128 8.3 0.001 0.001 33.847 34.062 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 33.847 34.061 mp_waitall_1 267128 16.5 27.981 31.207 27.981 31.207 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.417 30.618 multiply_cannon_sync_h2d 60168 15.6 27.274 29.869 27.274 29.869 qs_ot_get_p 128 10.4 0.001 0.002 26.609 26.983 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.116 24.951 apply_single 128 13.6 0.001 0.001 24.116 24.951 ot_diis_step 117 11.6 0.007 0.008 24.435 24.436 init_scf_loop 11 6.9 0.001 0.005 20.728 20.740 qs_ot_p2m_diag 83 11.4 0.077 0.092 19.743 19.792 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.478 18.676 multiply_cannon_metrocomm3 60168 15.6 0.114 0.121 15.339 18.416 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.290 17.291 prepare_preconditioner 11 7.9 0.000 0.001 15.964 16.007 make_preconditioner 11 8.9 0.000 0.004 15.964 16.007 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.186 15.367 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.401 14.406 sum_up_and_integrate 128 10.3 0.090 0.107 14.366 14.383 cp_fm_redistribute_end 83 14.4 11.390 14.332 11.401 14.333 integrate_v_rspace 128 11.3 0.004 0.005 14.276 14.299 make_m2s 5014 13.6 0.105 0.112 13.811 14.269 make_images 5014 14.6 0.398 0.417 13.629 14.097 cp_fm_diag_elpa_base 83 14.4 2.891 13.954 2.921 14.073 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.917 14.030 calculate_rho_elec 128 8.7 0.045 0.064 13.916 14.029 init_scf_run 11 5.9 0.000 0.001 12.685 12.686 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.685 12.685 density_rs2pw 128 9.7 0.006 0.007 7.278 10.404 dbcsr_mm_accdrv_process 124484 16.2 3.328 3.503 8.406 9.150 wfi_extrapolate 11 7.9 0.001 0.001 9.141 9.141 cp_fm_cholesky_invert 11 10.9 9.076 9.084 9.076 9.084 rs_pw_transfer 1046 11.9 0.016 0.018 5.840 9.028 mp_sum_l 7870 13.0 7.777 8.719 7.777 8.719 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.367 8.466 calculate_dm_sparse 128 9.5 0.001 0.001 8.371 8.463 pw_transfer 1547 11.6 0.076 0.097 8.062 8.307 multiply_cannon_metrocomm1 60168 15.6 0.087 0.094 6.122 8.270 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.857 8.105 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.794 7.886 make_images_data 5014 15.6 0.066 0.071 6.750 7.727 grid_integrate_task_list 128 12.3 7.054 7.546 7.054 7.546 fft_wrap_pw1pw2_140 523 13.2 0.445 0.513 6.763 7.071 hybrid_alltoall_any 5200 16.5 0.289 2.254 5.925 7.016 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.938 6.947 fft3d_ps 1291 14.7 2.105 2.887 6.643 6.803 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.063 6.183 mp_waitany 16020 13.9 2.673 5.847 2.673 5.847 grid_collocate_task_list 128 9.7 4.554 5.804 4.554 5.804 mp_alltoall_d11v 2415 14.1 4.165 5.586 4.165 5.586 rs_pw_transfer_RS2PW_140 139 11.5 0.279 0.296 2.114 5.280 potential_pw2rs 128 12.3 0.009 0.011 4.784 4.808 cp_fm_cholesky_decompose 22 10.9 4.704 4.720 4.704 4.720 mp_sum_d 4473 12.2 3.755 4.511 3.755 4.511 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.026000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.454545, yerr=6.065755 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 829.247488E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4087 57173. MP_Allreduce 11257 946. MP_Sync 168 MP_Alltoall 1955 5616447. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.075 192.938 192.939 qs_mol_dyn_low 1 2.0 0.003 0.003 192.414 192.427 qs_forces 11 3.9 0.003 0.003 192.331 192.332 qs_energies 11 4.9 0.006 0.038 185.477 185.489 scf_env_do_scf 11 5.9 0.003 0.016 167.860 167.872 scf_env_do_scf_inner_loop 116 6.6 0.006 0.024 134.127 134.131 velocity_verlet 10 3.0 0.001 0.002 120.125 120.127 dbcsr_multiply_generic 2485 12.5 0.195 0.208 97.641 98.724 qs_scf_new_mos 116 7.6 0.001 0.001 93.853 94.197 qs_scf_loop_do_ot 116 8.6 0.003 0.020 93.852 94.196 ot_scf_mini 116 9.6 0.004 0.006 89.108 89.546 multiply_cannon 2485 13.5 0.475 0.526 77.894 82.011 multiply_cannon_loop 2485 14.5 1.251 1.294 74.568 77.121 ot_mini 116 10.6 0.001 0.001 49.491 49.849 multiply_cannon_multrec 29820 15.5 22.120 27.297 32.411 38.143 mp_waitall_1 212858 16.6 24.064 37.633 24.064 37.633 rebuild_ks_matrix 127 8.3 0.001 0.001 33.530 34.048 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.020 33.530 34.047 init_scf_loop 11 6.9 0.014 0.115 33.639 33.641 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.139 30.615 prepare_preconditioner 11 7.9 0.000 0.001 29.068 29.118 make_preconditioner 11 8.9 0.001 0.012 29.068 29.118 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.737 28.260 qs_ot_get_derivative 116 11.6 0.001 0.002 27.735 28.157 multiply_cannon_metrocomm3 29820 15.5 0.093 0.100 15.332 28.117 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.808 22.882 apply_single 127 13.6 0.001 0.001 21.807 22.882 multiply_cannon_sync_h2d 29820 15.5 19.441 22.127 19.441 22.127 qs_ot_get_p 127 10.4 0.001 0.001 21.405 21.835 ot_diis_step 116 11.6 0.014 0.015 21.580 21.581 cp_fm_cholesky_invert 11 10.9 16.976 16.989 16.976 16.989 qs_ot_p2m_diag 82 11.4 0.185 0.213 16.626 16.661 make_m2s 4970 13.5 0.089 0.097 14.078 15.694 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.493 15.494 make_images 4970 14.5 1.134 1.332 13.868 15.482 sum_up_and_integrate 127 10.3 0.113 0.131 14.864 14.894 integrate_v_rspace 127 11.3 0.003 0.004 14.751 14.788 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.172 14.209 calculate_rho_elec 127 8.7 0.087 0.104 14.171 14.209 init_scf_run 11 5.9 0.000 0.001 12.370 12.372 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.370 12.372 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.358 12.367 cp_fm_redistribute_end 82 14.4 7.213 12.288 7.226 12.290 cp_fm_diag_elpa_base 82 14.4 4.829 11.780 5.046 12.135 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.782 11.066 multiply_cannon_metrocomm4 27335 15.5 0.095 0.110 3.630 10.426 dbcsr_mm_accdrv_process 61726 16.2 4.764 5.954 9.746 10.359 make_images_data 4970 15.5 0.062 0.071 8.529 10.345 density_rs2pw 127 9.7 0.006 0.006 7.612 10.039 mp_irecv_dv 68888 16.3 3.439 10.033 3.439 10.033 hybrid_alltoall_any 5155 16.4 0.339 1.497 7.294 9.502 pw_transfer 1535 11.6 0.086 0.100 9.016 9.098 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 8.792 8.874 rs_pw_transfer 1038 11.9 0.014 0.016 6.002 8.460 wfi_extrapolate 11 7.9 0.001 0.001 8.452 8.452 fft_wrap_pw1pw2_140 519 13.2 0.469 0.525 7.711 7.806 grid_integrate_task_list 127 12.3 7.136 7.582 7.136 7.582 cp_fm_cholesky_decompose 22 10.9 7.142 7.250 7.142 7.250 fft3d_ps 1281 14.7 2.734 2.899 7.168 7.203 calculate_dm_sparse 127 9.5 0.001 0.001 6.971 7.131 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.286 7.028 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.257 6.267 grid_collocate_task_list 127 9.7 4.672 5.827 4.672 5.827 mp_sum_l 7804 13.0 3.921 5.738 3.921 5.738 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.448 5.567 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.278 5.359 potential_pw2rs 127 12.3 0.015 0.017 5.200 5.221 mp_waitany 11660 13.9 2.596 5.136 2.596 5.136 mp_allgather_i34 2485 14.5 1.911 4.882 1.911 4.882 mp_alltoall_d11v 2401 14.1 4.070 4.752 4.070 4.752 rs_pw_transfer_RS2PW_140 138 11.5 0.352 0.386 2.174 4.607 mp_sum_d 4447 12.1 2.812 4.168 2.812 4.168 dbcsr_complete_redistribute 393 12.7 0.771 0.850 3.276 4.147 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.939000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.545455, yerr=1.437399 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 965.320704E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56898. MP_Allreduce 11306 983. MP_Sync 170 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_comm_split 83 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.059 180.491 180.492 qs_mol_dyn_low 1 2.0 0.003 0.004 180.043 180.056 qs_forces 11 3.9 0.008 0.020 179.091 179.097 qs_energies 11 4.9 0.002 0.007 172.408 172.422 scf_env_do_scf 11 5.9 0.005 0.034 156.138 156.138 scf_env_do_scf_inner_loop 118 6.6 0.005 0.026 120.653 120.658 velocity_verlet 10 3.0 0.001 0.001 115.964 115.993 dbcsr_multiply_generic 2527 12.6 0.184 0.188 82.637 83.713 qs_scf_new_mos 118 7.6 0.001 0.001 81.460 81.850 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.459 81.849 ot_scf_mini 118 9.6 0.004 0.005 77.251 77.686 multiply_cannon 2527 13.6 0.502 0.549 62.392 66.844 multiply_cannon_loop 2527 14.6 0.862 0.893 59.508 61.966 ot_mini 118 10.6 0.001 0.001 43.002 43.445 mp_waitall_1 171878 16.6 25.806 35.529 25.806 35.529 init_scf_loop 11 6.9 0.001 0.007 35.378 35.379 rebuild_ks_matrix 129 8.3 0.001 0.001 31.409 31.886 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.019 31.408 31.886 prepare_preconditioner 11 7.9 0.000 0.001 31.298 31.361 make_preconditioner 11 8.9 0.000 0.002 31.298 31.361 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.901 30.288 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.319 28.757 multiply_cannon_metrocomm3 20216 15.6 0.060 0.064 15.735 25.336 multiply_cannon_multrec 20216 15.6 13.446 16.556 22.267 25.277 qs_ot_get_derivative 118 11.6 0.002 0.002 22.947 23.382 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.149 21.163 apply_single 129 13.6 0.001 0.001 20.149 21.163 qs_ot_get_p 129 10.4 0.001 0.001 19.499 19.999 ot_diis_step 118 11.6 0.018 0.018 19.943 19.944 multiply_cannon_sync_h2d 20216 15.6 14.245 16.263 14.245 16.263 make_m2s 5054 13.6 0.082 0.085 15.059 15.683 make_images 5054 14.6 1.167 1.271 14.822 15.439 qs_ot_p2m_diag 83 11.4 0.266 0.273 15.202 15.213 sum_up_and_integrate 129 10.3 0.132 0.144 15.018 15.048 integrate_v_rspace 129 11.3 0.004 0.005 14.886 14.911 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.723 14.764 calculate_rho_elec 129 8.7 0.133 0.148 14.723 14.763 cp_fm_cholesky_invert 11 10.9 14.608 14.617 14.608 14.617 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.173 14.175 init_scf_run 11 5.9 0.000 0.001 11.198 11.198 scf_env_initial_rho_setup 11 6.9 0.000 0.002 11.197 11.198 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.018 11.019 cp_fm_redistribute_end 83 14.4 4.168 10.953 4.182 10.956 cp_fm_diag_elpa_base 83 14.4 6.345 10.355 6.751 10.818 make_images_data 5054 15.6 0.060 0.068 9.394 10.424 density_rs2pw 129 9.7 0.006 0.006 7.516 9.696 hybrid_alltoall_any 5240 16.5 0.437 2.008 8.146 9.638 multiply_cannon_metrocomm4 17689 15.6 0.063 0.073 3.534 9.614 pw_transfer 1559 11.6 0.087 0.111 9.397 9.516 mp_irecv_dv 50625 16.2 3.409 9.364 3.409 9.364 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.169 9.295 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.914 9.221 dbcsr_mm_accdrv_process 41830 16.2 4.502 5.426 8.281 8.442 fft_wrap_pw1pw2_140 527 13.2 0.481 0.521 8.073 8.216 grid_integrate_task_list 129 12.3 7.312 7.880 7.312 7.880 rs_pw_transfer 1054 12.0 0.014 0.015 5.363 7.570 cp_fm_upper_to_full 105 14.5 5.787 7.545 5.787 7.545 fft3d_ps 1301 14.7 2.690 2.923 7.421 7.503 cp_fm_cholesky_decompose 22 10.9 7.424 7.480 7.424 7.480 wfi_extrapolate 11 7.9 0.001 0.001 7.435 7.435 dbcsr_complete_redistribute 395 12.7 1.171 1.197 4.692 6.479 calculate_dm_sparse 129 9.5 0.001 0.001 5.827 5.907 grid_collocate_task_list 129 9.7 4.941 5.845 4.941 5.845 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.778 5.784 mp_alltoall_d11v 2423 14.1 4.487 5.415 4.487 5.415 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.648 5.335 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.445 5.237 potential_pw2rs 129 12.3 0.020 0.022 5.017 5.040 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.893 5.024 mp_sum_l 7930 13.1 3.367 4.752 3.367 4.752 mp_waitany 11836 13.9 2.404 4.581 2.404 4.581 mp_allgather_i34 2527 14.6 1.404 4.448 1.404 4.448 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.377 4.158 rs_pw_transfer_RS2PW_140 140 11.5 0.335 0.354 1.961 4.140 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.093 4.130 mp_alltoall_i22 718 14.1 1.934 3.900 1.934 3.900 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.812 3.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.609 3.653 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.492000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=913.272727, yerr=14.447969 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 4.353791E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.147871E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4093 57084. MP_Allreduce 11271 1067. MP_Sync 170 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.081 190.145 190.149 qs_mol_dyn_low 1 2.0 0.003 0.005 188.798 188.811 qs_forces 11 3.9 0.003 0.011 188.164 188.173 qs_energies 11 4.9 0.004 0.021 180.949 180.961 scf_env_do_scf 11 5.9 0.015 0.057 163.748 163.755 velocity_verlet 10 3.0 0.001 0.001 125.600 125.624 scf_env_do_scf_inner_loop 117 6.6 0.011 0.035 116.865 116.875 dbcsr_multiply_generic 2507 12.6 0.191 0.195 79.310 80.034 qs_scf_new_mos 117 7.6 0.001 0.001 78.953 79.234 qs_scf_loop_do_ot 117 8.6 0.001 0.002 78.952 79.233 ot_scf_mini 117 9.6 0.004 0.005 74.460 74.791 multiply_cannon 2507 13.6 0.553 0.585 54.977 57.893 multiply_cannon_loop 2507 14.6 1.173 1.201 51.138 52.814 init_scf_loop 11 6.9 0.003 0.021 46.731 46.732 prepare_preconditioner 11 7.9 0.004 0.034 42.612 42.641 make_preconditioner 11 8.9 0.000 0.002 42.608 42.637 ot_mini 117 10.6 0.001 0.001 42.086 42.418 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.221 41.257 multiply_cannon_multrec 30084 15.6 14.120 19.716 26.299 31.293 rebuild_ks_matrix 128 8.3 0.001 0.001 30.120 30.407 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 30.119 30.406 mp_waitall_1 147882 16.7 17.042 27.808 17.042 27.808 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.125 27.376 qs_ot_get_derivative 117 11.6 0.001 0.002 22.471 22.800 make_m2s 5014 13.6 0.096 0.100 20.000 21.295 make_images 5014 14.6 1.935 2.263 19.691 20.988 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.035 19.549 apply_single 128 13.6 0.001 0.001 19.034 19.548 ot_diis_step 117 11.6 0.017 0.019 19.482 19.483 qs_ot_get_p 128 10.4 0.001 0.001 18.652 18.993 cp_fm_cholesky_invert 11 10.9 16.391 16.399 16.391 16.399 cp_fm_upper_to_full 105 14.7 11.091 16.358 11.091 16.358 multiply_cannon_metrocomm3 30084 15.6 0.046 0.049 6.362 15.206 sum_up_and_integrate 128 10.3 0.140 0.153 14.919 14.948 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.910 14.947 calculate_rho_elec 128 8.7 0.175 0.190 14.909 14.946 integrate_v_rspace 128 11.3 0.004 0.005 14.779 14.814 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.644 14.693 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.369 13.371 multiply_cannon_sync_h2d 30084 15.6 11.689 12.831 11.689 12.831 dbcsr_complete_redistribute 395 12.7 1.511 1.649 8.976 12.739 make_images_data 5014 15.6 0.063 0.067 10.763 12.659 dbcsr_mm_accdrv_process 62264 16.2 7.254 8.015 11.751 12.255 hybrid_alltoall_any 5200 16.5 0.523 2.201 9.749 11.877 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.614 11.364 init_scf_run 11 5.9 0.001 0.004 11.311 11.313 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.311 11.313 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.312 10.315 cp_fm_redistribute_end 83 14.4 1.784 10.247 1.797 10.252 cp_fm_diag_elpa_base 83 14.4 7.851 9.648 8.424 10.128 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.364 10.038 pw_transfer 1547 11.6 0.088 0.107 9.557 9.643 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.279 9.504 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.329 9.422 mp_alltoall_i22 716 14.1 5.538 9.293 5.538 9.293 density_rs2pw 128 9.7 0.006 0.006 7.302 8.802 fft_wrap_pw1pw2_140 523 13.2 0.484 0.492 8.273 8.382 grid_integrate_task_list 128 12.3 7.488 7.875 7.488 7.875 wfi_extrapolate 11 7.9 0.001 0.001 7.710 7.710 cp_fm_cholesky_decompose 22 10.9 7.585 7.667 7.585 7.667 fft3d_ps 1291 14.7 2.780 2.874 7.551 7.611 multiply_cannon_metrocomm4 25070 15.6 0.076 0.087 2.785 7.399 mp_irecv_dv 76098 16.2 2.639 7.128 2.639 7.128 calculate_dm_sparse 128 9.5 0.001 0.001 6.264 6.365 rs_pw_transfer 1046 11.9 0.013 0.014 4.808 6.357 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.758 5.817 grid_collocate_task_list 128 9.7 5.092 5.726 5.092 5.726 mp_alltoall_d11v 2415 14.1 4.994 5.699 4.994 5.699 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.682 4.750 potential_pw2rs 128 12.3 0.023 0.023 4.716 4.734 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.356 4.455 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.449 4.452 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.188 4.250 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.149000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1077.545455, yerr=21.389733 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.511035E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526746E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592214928 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848081. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.065 178.697 178.707 qs_mol_dyn_low 1 2.0 0.003 0.003 177.999 178.011 qs_forces 11 3.9 0.049 0.074 177.898 177.906 qs_energies 11 4.9 0.001 0.002 170.283 170.331 scf_env_do_scf 11 5.9 0.001 0.001 152.257 152.265 velocity_verlet 10 3.0 0.001 0.001 116.049 116.053 scf_env_do_scf_inner_loop 118 6.6 0.255 0.337 115.482 115.483 dbcsr_multiply_generic 2529 12.6 0.185 0.191 75.828 76.586 qs_scf_new_mos 118 7.6 0.001 0.001 75.771 75.973 qs_scf_loop_do_ot 118 8.6 0.001 0.001 75.770 75.972 ot_scf_mini 118 9.6 0.004 0.004 71.330 71.527 multiply_cannon 2529 13.6 0.587 0.616 55.770 60.002 multiply_cannon_loop 2529 14.6 0.448 0.458 51.038 52.101 ot_mini 118 10.6 0.001 0.001 40.681 40.878 init_scf_loop 11 6.9 0.000 0.000 36.628 36.629 mp_waitall_1 126876 16.7 26.567 34.260 26.567 34.260 prepare_preconditioner 11 7.9 0.000 0.000 32.042 32.068 make_preconditioner 11 8.9 0.000 0.000 32.041 32.068 rebuild_ks_matrix 129 8.3 0.001 0.001 30.774 30.891 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 30.773 30.891 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.853 30.133 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.029 28.138 multiply_cannon_multrec 10116 15.6 10.504 16.326 18.129 22.385 qs_ot_get_derivative 118 11.6 0.002 0.002 20.404 20.605 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.837 20.458 apply_single 129 13.6 0.001 0.001 19.837 20.458 ot_diis_step 118 11.6 0.020 0.021 20.210 20.210 multiply_cannon_metrocomm3 10116 15.6 0.024 0.025 12.899 19.901 make_m2s 5058 13.6 0.066 0.071 16.233 18.558 cp_fm_cholesky_invert 11 10.9 18.322 18.328 18.322 18.328 make_images 5058 14.6 2.287 2.797 15.923 18.246 qs_ot_get_p 129 10.4 0.001 0.001 17.833 17.983 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.689 15.718 calculate_rho_elec 129 8.7 0.261 0.271 15.688 15.717 sum_up_and_integrate 129 10.3 0.181 0.192 15.315 15.364 integrate_v_rspace 129 11.3 0.004 0.004 15.134 15.191 qs_ot_p2m_diag 84 11.4 0.502 0.507 13.779 13.796 cp_dbcsr_syevd 84 12.4 0.005 0.005 12.635 12.637 make_images_data 5058 15.6 0.051 0.060 9.900 12.448 multiply_cannon_sync_h2d 10116 15.6 11.612 12.313 11.612 12.313 hybrid_alltoall_any 5245 16.5 0.826 3.631 9.706 12.291 init_scf_run 11 5.9 0.000 0.001 10.666 10.666 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.666 10.666 pw_transfer 1559 11.6 0.087 0.100 10.120 10.179 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.894 9.955 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.585 9.593 cp_fm_diag_elpa_base 84 14.4 9.335 9.413 9.574 9.583 fft_wrap_pw1pw2_140 527 13.2 0.536 0.557 8.722 8.809 grid_integrate_task_list 129 12.3 7.779 8.338 7.779 8.338 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 8.079 8.164 cp_fm_cholesky_decompose 22 10.9 7.977 8.071 7.977 8.071 density_rs2pw 129 9.7 0.005 0.006 7.192 8.070 fft3d_ps 1301 14.7 2.729 2.807 8.004 8.024 dbcsr_mm_accdrv_process 20934 16.1 2.770 3.625 7.254 7.936 multiply_cannon_metrocomm1 10116 15.6 0.028 0.029 4.526 7.668 wfi_extrapolate 11 7.9 0.001 0.001 7.414 7.415 mp_allgather_i34 2529 14.6 2.914 7.207 2.914 7.207 calculate_dm_sparse 129 9.5 0.001 0.001 6.283 6.357 mp_alltoall_d11v 2429 14.1 5.197 6.256 5.197 6.256 grid_collocate_task_list 129 9.7 5.428 6.107 5.428 6.107 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.842 5.889 multiply_cannon_metrocomm4 7587 15.6 0.024 0.028 1.897 5.663 mp_irecv_dv 29102 15.9 1.859 5.574 1.859 5.574 dbcsr_complete_redistribute 397 12.7 2.119 2.181 5.189 5.542 rs_pw_transfer 1054 12.0 0.012 0.013 4.595 5.482 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.268 5.280 potential_pw2rs 129 12.3 0.027 0.028 4.642 4.655 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.206 4.239 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.789 3.990 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.568 3.863 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.801 3.851 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.421 3.716 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.657 3.666 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.445 3.649 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.543 3.607 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=178.707000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1412.909091, yerr=47.189087 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243758E+12 0.0% 0.0% 100.0% flops max/rank 11.787404E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547744 0.0% 0.0% 100.0% number of processed stacks 1982128 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.0 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 3.037983E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101360 MPI messages size (bytes): total size 1.145137E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.297725E+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 45848 35601252352 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592466352 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58564. MP_Allreduce 11104 1511. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.072 303.937 303.944 qs_mol_dyn_low 1 2.0 0.003 0.003 303.380 303.395 qs_forces 11 3.9 0.003 0.003 303.281 303.282 qs_energies 11 4.9 0.002 0.002 293.825 293.831 scf_env_do_scf 11 5.9 0.001 0.001 271.207 271.217 velocity_verlet 10 3.0 0.001 0.001 218.533 218.541 scf_env_do_scf_inner_loop 118 6.6 0.010 0.015 145.277 145.278 init_scf_loop 11 6.9 0.000 0.000 125.669 125.672 prepare_preconditioner 11 7.9 0.000 0.000 120.460 120.494 make_preconditioner 11 8.9 0.000 0.000 120.460 120.494 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.012 117.596 qs_scf_new_mos 118 7.6 0.001 0.001 93.244 93.436 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.243 93.435 ot_scf_mini 118 9.6 0.004 0.004 88.367 88.481 dbcsr_multiply_generic 2534 12.6 0.217 0.224 86.244 87.171 cp_fm_upper_to_full 106 14.8 53.104 76.552 53.104 76.552 multiply_cannon 2534 13.6 0.715 0.771 60.299 60.914 multiply_cannon_loop 2534 14.6 0.477 0.490 56.501 58.234 ot_mini 118 10.6 0.001 0.001 46.809 46.954 dbcsr_complete_redistribute 397 12.7 3.978 4.017 30.111 43.387 copy_fm_to_dbcsr 210 11.7 0.002 0.002 26.727 39.935 rebuild_ks_matrix 129 8.3 0.001 0.001 39.324 39.476 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 39.324 39.476 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.403 37.462 qs_ks_update_qs_env 129 7.6 0.001 0.001 36.228 36.370 mp_alltoall_i22 720 14.1 22.205 35.264 22.205 35.264 mp_waitall_1 104780 16.8 29.233 33.733 29.233 33.733 cp_fm_cholesky_invert 11 10.9 33.711 33.718 33.711 33.718 qs_ot_get_p 129 10.4 0.001 0.001 25.881 26.024 qs_ot_get_derivative 118 11.6 0.002 0.002 25.781 25.895 qs_ot_p2m_diag 84 11.4 0.889 0.895 21.779 21.820 make_m2s 5068 13.6 0.076 0.079 20.306 21.371 multiply_cannon_metrocomm3 10136 15.6 0.024 0.024 19.511 21.354 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.593 21.095 apply_single 129 13.6 0.001 0.001 20.593 21.095 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.033 21.056 calculate_rho_elec 129 8.7 0.486 0.487 21.032 21.055 ot_diis_step 118 11.6 0.022 0.023 20.986 20.986 make_images 5068 14.6 3.807 4.001 19.821 20.889 sum_up_and_integrate 129 10.3 0.322 0.324 20.177 20.259 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.027 20.031 integrate_v_rspace 129 11.3 0.004 0.004 19.855 19.935 multiply_cannon_multrec 10136 15.6 10.795 12.870 18.577 19.035 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.810 16.812 cp_fm_diag_elpa_base 84 14.4 12.330 13.892 16.806 16.807 multiply_cannon_sync_h2d 10136 15.6 15.784 15.810 15.784 15.810 hybrid_alltoall_any 5255 16.5 1.308 3.049 11.136 13.099 make_images_data 5068 15.6 0.060 0.065 10.939 12.784 pw_transfer 1559 11.6 0.093 0.094 12.534 12.545 init_scf_run 11 5.9 0.000 0.001 12.537 12.539 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.537 12.538 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 12.297 12.306 fft_wrap_pw1pw2_140 527 13.2 0.547 0.549 10.927 10.938 fft3d_ps 1301 14.7 2.764 2.775 10.320 10.331 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.599 9.691 dbcsr_mm_accdrv_process 20954 16.1 3.766 5.729 7.541 9.396 mp_alltoall_d11v 2429 14.1 8.506 9.358 8.506 9.358 wfi_extrapolate 11 7.9 0.001 0.001 9.127 9.128 cp_fm_cholesky_decompose 22 10.9 9.010 9.031 9.010 9.031 grid_integrate_task_list 129 12.3 8.625 8.858 8.625 8.858 density_rs2pw 129 9.7 0.005 0.005 8.488 8.630 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.061 8.062 calculate_dm_sparse 129 9.5 0.001 0.001 6.778 6.870 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.502 6.571 grid_collocate_task_list 129 9.7 6.409 6.466 6.409 6.466 rs_scatter_matrices 140 9.7 3.710 4.618 6.108 6.337 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.080 6.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=303.944000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2691.454545, yerr=176.002770 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 1.262207E+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 0.028 0.077 85.709 85.710 qs_energies 1 2.0 0.000 0.000 84.989 84.995 ls_scf 1 3.0 0.000 0.000 83.778 83.784 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.412 72.678 multiply_cannon 111 7.7 0.017 0.020 55.705 56.787 multiply_cannon_loop 111 8.7 0.211 0.225 52.279 53.579 ls_scf_main 1 4.0 0.000 0.000 52.266 52.266 density_matrix_trs4 2 5.0 0.002 0.003 46.674 46.764 ls_scf_init_scf 1 4.0 0.000 0.001 28.197 28.198 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.022 27.070 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.941 24.965 mp_waitall_1 11031 10.9 22.224 24.744 22.224 24.744 multiply_cannon_multrec 2664 9.7 8.099 8.860 15.399 17.204 multiply_cannon_sync_h2d 2664 9.7 13.880 15.980 13.880 15.980 make_m2s 222 7.7 0.008 0.011 13.165 13.650 make_images 222 8.7 0.098 0.109 13.144 13.630 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.445 12.734 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.388 8.813 make_images_data 222 9.7 0.004 0.005 7.716 8.361 hybrid_alltoall_any 227 10.6 0.215 1.843 6.627 8.258 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.611 6.921 7.929 dbcsr_mm_accdrv_process_sort 4760 11.4 6.207 7.141 6.207 7.141 calculate_norms 4752 9.8 5.549 6.262 5.549 6.262 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.013 5.264 mp_sum_l 807 5.4 3.041 4.460 3.041 4.460 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.028 3.708 make_images_sizes 222 9.7 0.000 0.000 0.830 3.685 mp_alltoall_i44 222 10.7 0.830 3.685 0.830 3.685 mp_irecv_dv 6231 10.9 2.010 3.677 2.010 3.677 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.194 3.465 ls_scf_post 1 4.0 0.000 0.000 3.316 3.322 arnoldi_extremal 4 6.8 0.000 0.000 3.257 3.288 arnoldi_normal_ev 4 7.8 0.001 0.003 3.257 3.288 build_subspace 16 8.4 0.009 0.012 3.154 3.156 ls_scf_store_result 1 5.0 0.000 0.000 2.859 2.897 dbcsr_special_finalize 555 9.7 0.005 0.006 2.265 2.757 dbcsr_merge_single_wm 555 10.7 0.456 0.578 2.258 2.749 make_images_pack 222 9.7 2.209 2.640 2.211 2.642 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.323 2.579 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.357 2.488 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.477 2.071 2.479 dbcsr_sort_data 658 11.4 2.060 2.478 2.060 2.478 buffer_matrices_ensure_size 222 8.7 1.759 2.056 1.759 2.056 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.861 1.862 rebuild_ks_matrix 3 7.3 0.000 0.000 1.851 1.852 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.851 1.852 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.710000, 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/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 2.104508E+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 0.076 0.121 91.471 91.473 qs_energies 1 2.0 0.000 0.000 90.820 90.826 ls_scf 1 3.0 0.000 0.001 89.484 89.490 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.380 75.671 multiply_cannon 111 7.7 0.067 0.346 53.245 56.798 ls_scf_main 1 4.0 0.000 0.000 54.838 54.843 multiply_cannon_loop 111 8.7 0.116 0.123 49.979 52.738 density_matrix_trs4 2 5.0 0.002 0.003 49.130 49.331 ls_scf_init_scf 1 4.0 0.000 0.002 31.089 31.090 mp_waitall_1 9105 10.9 21.275 30.447 21.275 30.447 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.842 29.968 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.388 27.400 multiply_cannon_multrec 1332 9.7 13.112 16.575 22.298 26.901 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.853 21.329 make_m2s 222 7.7 0.006 0.007 15.393 16.078 make_images 222 8.7 1.580 1.957 15.363 16.050 dbcsr_mm_accdrv_process 4041 10.4 0.276 0.461 8.782 10.273 make_images_data 222 9.7 0.004 0.005 8.846 9.849 dbcsr_mm_accdrv_process_sort 4041 11.4 8.374 9.849 8.374 9.849 hybrid_alltoall_any 227 10.6 0.518 2.470 8.313 9.218 mp_sum_l 807 5.4 5.459 8.094 5.459 8.094 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.241 7.539 mp_irecv_dv 3311 11.0 3.222 7.491 3.222 7.491 calculate_norms 2376 9.8 5.998 6.771 5.998 6.771 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.226 6.639 multiply_cannon_sync_h2d 1332 9.7 4.812 5.687 4.812 5.687 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.005 5.194 arnoldi_extremal 4 6.8 0.000 0.000 4.630 4.656 arnoldi_normal_ev 4 7.8 0.001 0.004 4.630 4.656 build_subspace 16 8.4 0.014 0.021 4.353 4.357 ls_scf_post 1 4.0 0.001 0.021 3.557 3.565 ls_scf_store_result 1 5.0 0.000 0.000 3.237 3.381 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.120 3.352 dbcsr_matrix_vector_mult_local 304 10.0 2.727 3.206 2.729 3.207 ls_scf_dm_to_ks 2 5.0 0.000 0.004 2.607 2.687 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.207 2.637 make_images_pack 222 9.7 2.028 2.400 2.030 2.402 mp_allgather_i34 111 8.7 0.932 2.357 0.932 2.357 dbcsr_sort_data 436 11.2 1.810 2.068 1.810 2.068 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.898 1.900 rebuild_ks_matrix 3 7.3 0.000 0.000 1.885 1.888 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.885 1.888 dbcsr_data_new 4174 10.1 1.614 1.838 1.614 1.838 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.473000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 2.700546E+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 1.030 1.120 95.446 95.497 qs_energies 1 2.0 0.000 0.000 93.582 93.585 ls_scf 1 3.0 0.000 0.001 92.170 92.174 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.262 76.571 ls_scf_main 1 4.0 0.000 0.000 57.596 57.601 multiply_cannon 111 7.7 0.038 0.119 52.416 56.342 multiply_cannon_loop 111 8.7 0.100 0.110 48.823 52.679 density_matrix_trs4 2 5.0 0.002 0.003 51.366 51.529 mp_waitall_1 7281 11.0 23.567 33.830 23.567 33.830 ls_scf_init_scf 1 4.0 0.001 0.007 30.764 30.767 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.569 29.623 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.088 27.101 multiply_cannon_multrec 888 9.7 12.626 15.423 21.120 24.509 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.737 22.805 make_m2s 222 7.7 0.006 0.007 17.223 18.464 make_images 222 8.7 1.972 2.281 17.185 18.424 hybrid_alltoall_any 227 10.6 0.620 2.857 9.534 10.984 make_images_data 222 9.7 0.003 0.004 9.880 10.908 dbcsr_mm_accdrv_process 3754 10.4 0.242 0.420 8.029 9.249 dbcsr_mm_accdrv_process_sort 3754 11.4 7.656 8.828 7.656 8.828 mp_sum_l 807 5.4 5.092 8.245 5.092 8.245 multiply_cannon_sync_h2d 888 9.7 6.044 7.645 6.044 7.645 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.437 7.099 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.569 7.055 mp_irecv_dv 2335 11.1 2.421 7.050 2.421 7.050 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.924 6.588 arnoldi_extremal 4 6.8 0.000 0.000 5.129 5.143 arnoldi_normal_ev 4 7.8 0.002 0.005 5.129 5.143 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.949 5.137 build_subspace 16 8.4 0.014 0.020 4.829 4.836 calculate_norms 1584 9.8 4.301 4.643 4.301 4.643 mp_allgather_i34 111 8.7 1.401 3.857 1.401 3.857 ls_scf_post 1 4.0 0.000 0.001 3.809 3.814 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.455 3.809 dbcsr_matrix_vector_mult_local 304 10.0 2.999 3.569 3.002 3.571 ls_scf_store_result 1 5.0 0.000 0.000 3.286 3.381 ls_scf_dm_to_ks 2 5.0 0.059 0.260 3.082 3.182 make_images_sizes 222 9.7 0.000 0.000 1.018 2.317 mp_alltoall_i44 222 10.7 1.018 2.317 1.018 2.317 make_images_pack 222 9.7 1.818 2.143 1.821 2.146 dbcsr_sort_data 325 11.1 1.883 2.141 1.883 2.141 dbcsr_data_release 9322 10.9 1.303 1.947 1.303 1.947 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.943 1.945 rebuild_ks_matrix 3 7.3 0.000 0.000 1.925 1.926 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.925 1.926 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.497000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2196.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 3.327971E+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 0.068 0.144 97.733 97.795 qs_energies 1 2.0 0.000 0.000 96.526 96.556 ls_scf 1 3.0 0.000 0.001 94.872 94.899 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.351 78.654 ls_scf_main 1 4.0 0.000 0.000 58.752 58.753 multiply_cannon 111 7.7 0.065 0.178 51.551 56.019 density_matrix_trs4 2 5.0 0.002 0.003 52.548 52.684 multiply_cannon_loop 111 8.7 0.115 0.126 46.435 48.922 ls_scf_init_scf 1 4.0 0.001 0.003 32.888 32.890 ls_scf_init_matrix_S 1 5.0 0.000 0.004 31.389 31.464 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.917 28.930 mp_waitall_1 6369 11.0 22.654 28.910 22.654 28.910 multiply_cannon_multrec 1332 9.7 14.162 17.177 22.023 24.985 make_m2s 222 7.7 0.007 0.008 21.082 22.566 make_images 222 8.7 3.138 3.604 21.032 22.518 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.165 17.087 make_images_data 222 9.7 0.004 0.004 11.794 13.387 hybrid_alltoall_any 227 10.6 0.798 3.850 11.133 12.963 dbcsr_mm_accdrv_process 3641 10.4 0.251 0.505 7.493 8.973 dbcsr_mm_accdrv_process_sort 3641 11.4 7.086 8.552 7.086 8.552 mp_sum_l 807 5.4 4.143 7.556 4.143 7.556 multiply_cannon_sync_h2d 1332 9.7 5.503 6.261 5.503 6.261 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.084 6.051 mp_irecv_dv 3229 10.9 2.061 5.962 2.061 5.962 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.130 5.883 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.527 5.264 arnoldi_extremal 4 6.8 0.000 0.000 5.221 5.231 arnoldi_normal_ev 4 7.8 0.001 0.005 5.221 5.231 build_subspace 16 8.4 0.014 0.021 4.883 4.891 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.603 4.802 mp_allgather_i34 111 8.7 2.232 4.626 2.232 4.626 calculate_norms 2376 9.8 4.190 4.528 4.190 4.528 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.578 3.897 dbcsr_matrix_vector_mult_local 304 10.0 3.168 3.676 3.170 3.678 dbcsr_sort_data 658 11.4 3.087 3.575 3.087 3.575 ls_scf_post 1 4.0 0.006 0.062 3.231 3.262 dbcsr_special_finalize 555 9.7 0.006 0.007 2.825 3.230 dbcsr_merge_single_wm 555 10.7 0.537 0.665 2.817 3.222 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.053 3.092 ls_scf_store_result 1 5.0 0.000 0.000 2.978 3.029 dbcsr_data_release 10477 10.7 1.587 2.471 1.587 2.471 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.130 2.132 rebuild_ks_matrix 3 7.3 0.000 0.000 2.107 2.109 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.017 2.107 2.109 dbcsr_finalize 304 7.8 0.049 0.062 1.811 2.104 dbcsr_merge_all 275 8.9 0.316 0.365 1.692 1.977 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.795000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2731.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 4.582375E+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 0.045 0.060 99.936 99.937 qs_energies 1 2.0 0.000 0.000 98.899 98.903 ls_scf 1 3.0 0.000 0.000 96.938 96.944 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.682 77.854 ls_scf_main 1 4.0 0.000 0.000 62.177 62.178 multiply_cannon 111 7.7 0.096 0.189 55.284 60.530 density_matrix_trs4 2 5.0 0.002 0.003 54.840 54.946 multiply_cannon_loop 111 8.7 0.069 0.078 50.688 52.190 ls_scf_init_scf 1 4.0 0.307 0.325 31.113 31.118 mp_waitall_1 5436 11.0 26.198 31.114 26.198 31.114 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.426 29.474 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.143 27.155 multiply_cannon_multrec 444 9.7 14.084 16.269 21.090 23.911 make_m2s 222 7.7 0.004 0.005 17.452 20.003 make_images 222 8.7 3.716 4.425 17.391 19.944 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.001 16.187 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.233 14.088 make_images_data 222 9.7 0.003 0.004 9.766 12.206 hybrid_alltoall_any 227 10.6 0.789 3.770 9.490 12.013 multiply_cannon_sync_h2d 444 9.7 6.573 8.545 6.573 8.545 dbcsr_mm_accdrv_process 3003 10.4 0.188 0.342 6.707 7.821 dbcsr_mm_accdrv_process_sort 3003 11.4 6.392 7.475 6.392 7.475 mp_allgather_i34 111 8.7 2.833 6.983 2.833 6.983 arnoldi_extremal 4 6.8 0.000 0.000 5.848 5.862 arnoldi_normal_ev 4 7.8 0.002 0.005 5.848 5.862 build_subspace 16 8.4 0.015 0.019 5.456 5.465 mp_sum_l 807 5.4 3.012 5.172 3.012 5.172 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.583 4.726 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.119 4.338 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.613 4.286 mp_irecv_dv 1241 11.2 1.594 4.258 1.594 4.258 dbcsr_matrix_vector_mult_local 304 10.0 3.617 4.096 3.619 4.098 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.034 3.876 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.751 3.837 calculate_norms 792 9.8 3.536 3.665 3.536 3.665 ls_scf_post 1 4.0 0.000 0.000 3.648 3.651 ls_scf_store_result 1 5.0 0.000 0.000 3.413 3.472 make_images_sizes 222 9.7 0.000 0.000 1.046 3.322 mp_alltoall_i44 222 10.7 1.046 3.322 1.046 3.322 dbcsr_finalize 304 7.8 0.062 0.077 2.197 2.278 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.255 2.257 rebuild_ks_matrix 3 7.3 0.000 0.000 2.223 2.225 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.223 2.225 dbcsr_merge_all 275 8.9 0.474 0.531 2.046 2.112 dbcsr_data_release 10123 10.8 1.323 2.006 1.323 2.006 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.937000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3616.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/add1d782d4cf8a170dc56f38a7f741b509b6e743_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 8.794558E+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 0.080 0.099 108.480 108.480 qs_energies 1 2.0 0.000 0.000 106.805 106.826 ls_scf 1 3.0 0.000 0.000 103.394 103.415 dbcsr_multiply_generic 111 6.7 0.023 0.028 76.930 77.058 ls_scf_main 1 4.0 0.000 0.000 65.504 65.504 density_matrix_trs4 2 5.0 0.002 0.003 56.216 56.269 multiply_cannon 111 7.7 0.152 0.206 49.390 51.088 multiply_cannon_loop 111 8.7 0.067 0.070 45.938 46.986 ls_scf_init_scf 1 4.0 0.001 0.001 34.225 34.226 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.566 32.582 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.733 29.742 mp_waitall_1 4527 11.1 21.816 25.563 21.816 25.563 make_m2s 222 7.7 0.005 0.005 23.907 24.890 make_images 222 8.7 4.583 4.965 23.801 24.783 multiply_cannon_multrec 444 9.7 17.818 18.728 22.408 23.101 hybrid_alltoall_any 227 10.6 1.662 3.632 12.892 15.949 make_images_data 222 9.7 0.003 0.003 13.160 15.619 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.085 10.774 multiply_cannon_sync_h2d 444 9.7 8.851 8.895 8.851 8.895 arnoldi_extremal 4 6.8 0.000 0.000 7.225 7.236 arnoldi_normal_ev 4 7.8 0.003 0.009 7.225 7.236 build_subspace 16 8.4 0.026 0.036 6.673 6.684 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.315 5.443 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.251 5.340 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.025 5.279 dbcsr_matrix_vector_mult_local 304 10.0 4.891 5.167 4.893 5.170 dbcsr_mm_accdrv_process 1814 10.4 0.209 0.321 4.413 4.533 dbcsr_mm_accdrv_process_sort 1814 11.4 4.114 4.243 4.114 4.243 ls_scf_post 1 4.0 0.000 0.000 3.665 3.685 make_images_sizes 222 9.7 0.000 0.000 1.434 3.543 mp_alltoall_i44 222 10.7 1.433 3.542 1.433 3.542 mp_allgather_i34 111 8.7 1.094 3.431 1.094 3.431 ls_scf_store_result 1 5.0 0.000 0.000 3.412 3.423 qs_energies_init_hamiltonians 1 3.0 0.003 0.018 3.381 3.381 calculate_norms 792 9.8 3.237 3.275 3.237 3.275 dbcsr_finalize 304 7.8 0.082 0.089 3.077 3.120 dbcsr_data_release 12724 10.6 2.332 2.901 2.332 2.901 dbcsr_merge_all 275 8.9 0.888 0.910 2.860 2.900 dbcsr_complete_redistribute 5 7.6 1.434 1.477 2.755 2.876 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.582 2.584 matrix_ls_to_qs 2 6.0 0.000 0.000 2.407 2.544 rebuild_ks_matrix 3 7.3 0.000 0.000 2.516 2.518 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.516 2.518 dbcsr_sort_data 325 11.1 2.443 2.509 2.443 2.509 dbcsr_new_transposed 4 7.5 0.244 0.253 2.302 2.316 dbcsr_frobenius_norm 74 6.6 2.055 2.136 2.199 2.245 dbcsr_add_d 103 6.2 0.000 0.000 2.153 2.224 dbcsr_add_anytype 103 7.2 0.860 0.895 2.153 2.224 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.480000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6884.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: add1d782d4cf8a170dc56f38a7f741b509b6e743 Summary: empty Status: OK