=== 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: cdd1f471827113d909df2ed3821d2ca6a431fa7c ################# 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 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (19.04.2023) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/01 job id: 46398303 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/02 job id: 46398304 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/03 job id: 46398306 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/04 job id: 46398307 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/05 job id: 46398308 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/06 job id: 46398309 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/07 job id: 46398310 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/08 job id: 46398311 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/09 job id: 46398312 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/10 job id: 46398314 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/11 job id: 46398315 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/12 job id: 46398316 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/13 job id: 46398317 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/14 job id: 46398318 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/15 job id: 46398319 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/16 job id: 46398320 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/17 job id: 46398321 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/18 job id: 46398322 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/19 job id: 46398323 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/20 job id: 46398325 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/21 job id: 46398326 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/22 job id: 46398328 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/23 job id: 46398330 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/24 job id: 46398331 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/25 job id: 46398332 --- 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/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/26 job id: 46398333 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/27 job id: 46398334 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.035 135.593 135.594 farming_run 1 2.0 134.859 134.864 135.563 135.566 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.462370E+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 230 1103589. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 116.135 116.135 qs_energies 1 2.0 0.000 0.000 115.542 115.545 mp2_main 1 3.0 0.000 0.000 113.444 113.447 mp2_gpw_main 1 4.0 0.020 0.027 112.345 112.349 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.159 93.638 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.369 55.846 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.164 41.672 47.100 get_2c_integrals 1 6.0 0.008 0.009 37.070 37.620 integrate_v_rspace 273 8.0 0.438 0.451 25.056 30.242 pw_transfer 6555 10.6 0.378 0.398 27.363 27.887 grid_integrate_task_list 273 9.0 20.878 26.513 20.878 26.513 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.993 26.354 fft_wrap_pw1pw2_100 2178 12.4 1.192 1.382 23.517 23.884 compute_2c_integrals 1 7.0 0.002 0.002 19.728 19.730 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.885 19.432 mp2_eri_2c_integrate_gpw 1 9.0 2.378 2.436 18.883 19.428 rpa_ri_compute_en 1 5.0 0.023 0.036 19.075 19.273 cp_fm_cholesky_decompose 12 8.2 17.336 17.888 17.336 17.888 cholesky_decomp 1 7.0 0.000 0.000 16.188 16.743 fft3d_s 5443 13.4 16.133 16.538 16.156 16.562 ao_to_mo_and_store_B_mult_1 272 7.0 10.862 15.569 10.862 15.569 calculate_wavefunction 272 8.0 5.430 5.572 12.539 13.188 rpa_num_int 1 6.0 0.000 0.000 10.767 10.777 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.687 10.755 calc_mat_Q 8 8.0 0.000 0.000 9.495 9.633 contract_S_to_Q 8 9.0 0.000 0.000 8.916 9.049 calc_potential_gpw 544 9.5 0.006 0.006 8.237 8.677 parallel_gemm_fm 14 9.1 0.000 0.000 8.515 8.657 parallel_gemm_fm_cosma 14 10.1 8.515 8.656 8.515 8.656 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.208 8.555 potential_pw2rs 545 10.0 0.108 0.110 7.688 8.326 collocate_single_gaussian 272 10.0 0.040 0.043 7.482 7.794 create_integ_mat 1 6.0 0.013 0.028 7.722 7.732 array2fm 1 7.0 0.000 0.000 6.633 7.157 pw_scatter_s 2720 13.7 4.403 4.551 4.403 4.551 pw_gather_s 2722 13.2 3.858 4.208 3.858 4.208 array2fm_buffer_send 1 8.0 2.977 3.156 2.977 3.156 pw_poisson_solve 545 10.5 1.099 1.134 2.172 2.374 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.345637, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 0.037 0.040 401.392 401.394 farming_run 1 2.0 400.011 400.031 401.339 401.348 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.227047E+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 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 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 0.017 0.058 210.671 210.671 qs_energies 1 2.0 0.002 0.009 210.371 210.404 scf_env_do_scf 1 3.0 0.000 0.000 106.139 106.139 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.150 105.157 rebuild_ks_matrix 4 6.0 0.000 0.000 105.148 105.156 qs_ks_build_kohn_sham_matrix 4 7.0 0.061 0.068 105.148 105.156 hfx_ks_matrix 4 8.0 0.001 0.001 104.744 104.748 integrate_four_center 4 9.0 0.144 0.454 104.743 104.747 mp2_main 1 3.0 0.096 0.449 103.936 103.963 mp2_gpw_main 1 4.0 0.038 0.073 102.883 102.989 integrate_four_center_main 4 10.0 0.079 0.428 96.382 98.954 integrate_four_center_bin 263 11.0 96.303 98.944 96.303 98.944 init_scf_loop 1 4.0 0.000 0.000 91.904 91.904 mp2_ri_gpw_compute_in 1 5.0 0.073 0.123 75.230 76.448 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.006 54.760 55.983 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.165 42.021 47.386 integrate_v_rspace 95 8.0 0.398 0.565 28.415 33.792 pw_transfer 2240 10.6 0.146 0.164 29.920 30.459 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.938 29.475 mp2_ri_gpw_compute_en 1 5.0 0.068 0.083 27.163 29.239 grid_integrate_task_list 95 9.0 23.680 29.221 23.680 29.221 fft_wrap_pw1pw2_100 730 12.4 1.263 1.435 26.644 27.116 ao_to_mo_and_store_B_mult_1 91 7.0 11.044 27.074 11.044 27.074 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.833 1.885 25.277 25.286 get_2c_integrals 1 6.0 0.000 0.000 20.366 20.401 compute_2c_integrals 1 7.0 0.008 0.025 19.350 19.359 compute_2c_integrals_loop_lm 1 8.0 0.003 0.008 18.835 19.189 mp2_eri_2c_integrate_gpw 1 9.0 1.746 1.847 18.833 19.187 fft3d_s 1823 13.4 18.437 18.817 18.451 18.830 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.233 14.233 calculate_wavefunction 91 8.0 2.012 2.044 9.739 9.972 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.593 8.882 9.606 potential_pw2rs 186 10.0 0.033 0.035 8.642 9.197 local_gemm 172 8.0 8.324 9.030 8.324 9.030 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.525 8.169 8.709 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.219 8.551 calc_potential_gpw 182 9.5 0.002 0.002 7.908 8.190 collocate_single_gaussian 91 10.0 0.018 0.045 7.866 8.143 mp_sendrecv_dm3 2068 8.0 6.201 6.742 6.201 6.742 mp2_ri_gpw_compute_en_ener 172 7.0 6.348 6.417 6.348 6.417 mp_sync 37 10.5 3.026 5.722 3.026 5.722 pw_gather_s 912 13.2 4.913 5.410 4.913 5.410 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.961624, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 449.179648E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 19316. 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 0.019 0.047 54.409 54.410 qs_mol_dyn_low 1 2.0 0.003 0.003 54.113 54.121 qs_forces 11 3.9 0.003 0.006 54.051 54.052 qs_energies 11 4.9 0.002 0.002 52.544 52.562 scf_env_do_scf 11 5.9 0.000 0.001 45.608 45.609 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.448 43.448 dbcsr_multiply_generic 2286 12.5 0.093 0.097 33.434 33.811 qs_scf_new_mos 108 7.5 0.000 0.001 32.979 33.272 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.978 33.272 ot_scf_mini 108 9.5 0.002 0.002 31.351 31.548 multiply_cannon 2286 13.5 0.186 0.192 26.249 27.818 multiply_cannon_loop 2286 14.5 1.466 1.558 25.511 27.102 velocity_verlet 10 3.0 0.001 0.001 26.058 26.059 ot_mini 108 10.5 0.001 0.001 18.548 18.789 qs_ot_get_derivative 108 11.5 0.001 0.001 15.678 15.862 mp_waitall_1 245248 16.5 8.516 14.905 8.516 14.905 multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 5.815 12.603 multiply_cannon_multrec 54864 15.5 4.291 6.623 7.647 11.552 qs_ot_get_p 119 10.4 0.001 0.001 8.154 8.500 rebuild_ks_matrix 119 8.3 0.000 0.000 8.094 8.220 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 8.094 8.219 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.133 7.241 multiply_cannon_sync_h2d 54864 15.5 5.967 6.945 5.967 6.945 mp_sum_l 7207 12.9 5.108 6.620 5.108 6.620 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.632 6.109 init_scf_run 11 5.9 0.000 0.001 5.701 5.701 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.700 5.701 qs_ot_p2m_diag 50 11.0 0.005 0.015 5.452 5.518 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.054 5.161 dbcsr_mm_accdrv_process 76910 16.1 1.135 1.818 3.278 4.968 sum_up_and_integrate 119 10.3 0.012 0.014 4.666 4.673 integrate_v_rspace 119 11.3 0.002 0.003 4.654 4.662 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.615 4.616 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.409 4.533 calculate_rho_elec 119 8.7 0.012 0.017 4.409 4.533 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.376 4.377 cp_fm_redistribute_end 50 14.0 2.233 4.349 2.243 4.352 cp_fm_diag_elpa_base 50 14.0 2.103 4.239 2.107 4.247 calculate_dm_sparse 119 9.5 0.000 0.001 3.381 3.515 calculate_first_density_matrix 1 7.0 0.000 0.001 3.484 3.490 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 1.956 3.231 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.889 3.082 apply_single 119 13.6 0.000 0.000 2.889 3.082 jit_kernel_multiply 13 15.8 2.081 3.062 2.081 3.062 rs_pw_transfer 974 11.9 0.012 0.013 2.874 2.994 ot_diis_step 108 11.5 0.006 0.006 2.650 2.651 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.589 2.591 acc_transpose_blocks 54864 15.5 0.224 0.245 1.956 2.546 density_rs2pw 119 9.7 0.004 0.004 2.380 2.538 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.451 2.532 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.312 2.363 wfi_extrapolate 11 7.9 0.001 0.001 2.147 2.147 init_scf_loop 11 6.9 0.000 0.000 2.142 2.143 grid_integrate_task_list 119 12.3 2.021 2.112 2.021 2.112 pw_transfer 1439 11.6 0.052 0.057 1.938 2.019 potential_pw2rs 119 12.3 0.004 0.005 1.982 1.993 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.863 1.945 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.926 1.945 make_m2s 4572 13.5 0.054 0.055 1.771 1.823 mp_sum_d 4135 12.0 1.224 1.811 1.224 1.811 make_images 4572 14.5 0.133 0.139 1.689 1.740 mp_alltoall_d11v 2130 13.8 1.401 1.602 1.401 1.602 fft3d_ps 1201 14.6 0.373 0.478 1.508 1.584 fft_wrap_pw1pw2_140 487 13.2 0.182 0.202 1.430 1.510 mp_waitany 12084 13.8 1.270 1.437 1.270 1.437 acc_transpose_blocks_kernels 54864 16.5 0.246 0.384 1.002 1.399 grid_collocate_task_list 119 9.7 1.292 1.372 1.292 1.372 parallel_gemm_fm 81 9.0 0.000 0.000 1.104 1.109 parallel_gemm_fm_cosma 81 10.0 1.104 1.109 1.104 1.109 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.410000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=428.636364, yerr=0.642824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 481.546240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1095780. 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 0.019 0.040 42.036 42.041 qs_mol_dyn_low 1 2.0 0.003 0.003 41.739 41.746 qs_forces 11 3.9 0.002 0.003 41.625 41.677 qs_energies 11 4.9 0.002 0.006 39.923 39.977 scf_env_do_scf 11 5.9 0.001 0.001 32.875 32.876 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.196 30.198 dbcsr_multiply_generic 2286 12.5 0.099 0.101 22.624 23.015 qs_scf_new_mos 108 7.5 0.001 0.001 20.769 21.013 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.768 21.012 ot_scf_mini 108 9.5 0.002 0.003 19.866 20.030 multiply_cannon 2286 13.5 0.215 0.226 17.487 19.211 velocity_verlet 10 3.0 0.001 0.001 19.140 19.141 multiply_cannon_loop 2286 14.5 0.891 0.956 16.327 17.940 ot_mini 108 10.5 0.001 0.001 12.250 12.478 mp_waitall_1 200699 16.5 6.346 12.158 6.346 12.158 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.571 10.591 qs_ot_get_derivative 108 11.5 0.001 0.001 9.768 9.938 multiply_cannon_multrec 27432 15.5 2.028 4.907 6.163 9.379 rebuild_ks_matrix 119 8.3 0.000 0.000 7.314 7.453 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.314 7.453 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.480 6.605 dbcsr_mm_accdrv_process 47894 16.0 3.134 5.450 4.064 6.023 init_scf_run 11 5.9 0.000 0.001 5.314 5.315 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.314 5.314 qs_ot_get_p 119 10.4 0.001 0.002 4.670 4.918 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.616 4.455 sum_up_and_integrate 119 10.3 0.024 0.027 4.302 4.307 integrate_v_rspace 119 11.3 0.002 0.003 4.278 4.285 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.041 4.111 apply_single 119 13.6 0.000 0.000 3.041 4.111 mp_sum_l 7207 12.9 2.172 4.067 2.172 4.067 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.933 3.979 calculate_rho_elec 119 8.7 0.021 0.024 3.933 3.979 calculate_first_density_matrix 1 7.0 0.001 0.005 3.767 3.769 rs_pw_transfer 974 11.9 0.010 0.011 3.149 3.624 qs_ot_p2m_diag 50 11.0 0.009 0.014 3.167 3.187 multiply_cannon_sync_h2d 27432 15.5 2.168 2.827 2.168 2.827 make_m2s 4572 13.5 0.052 0.054 2.546 2.781 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.735 2.738 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.723 2.724 make_images 4572 14.5 0.201 0.236 2.458 2.691 density_rs2pw 119 9.7 0.004 0.004 2.247 2.687 init_scf_loop 11 6.9 0.001 0.008 2.654 2.663 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.478 2.521 ot_diis_step 108 11.5 0.010 0.011 2.419 2.420 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.380 2.381 cp_fm_redistribute_end 50 14.0 1.207 2.352 1.212 2.356 cp_fm_diag_elpa_base 50 14.0 1.111 2.253 1.139 2.292 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.188 2.277 jit_kernel_multiply 10 16.2 0.878 2.239 0.878 2.239 calculate_dm_sparse 119 9.5 0.000 0.001 2.043 2.125 pw_transfer 1439 11.6 0.065 0.070 2.004 2.041 potential_pw2rs 119 12.3 0.006 0.006 2.022 2.032 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.912 1.951 grid_integrate_task_list 119 12.3 1.833 1.925 1.833 1.925 acc_transpose_blocks 27432 15.5 0.108 0.114 1.467 1.910 prepare_preconditioner 11 7.9 0.000 0.001 1.718 1.744 make_preconditioner 11 8.9 0.000 0.002 1.717 1.744 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.612 1.665 make_images_data 4572 15.5 0.045 0.051 1.174 1.591 fft_wrap_pw1pw2_140 487 13.2 0.202 0.212 1.477 1.516 fft3d_ps 1201 14.6 0.521 0.575 1.462 1.497 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.016 1.496 wfi_extrapolate 11 7.9 0.001 0.001 1.487 1.487 mp_alltoall_d11v 2130 13.8 1.223 1.446 1.223 1.446 mp_waitany 5720 13.7 0.925 1.420 0.925 1.420 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.151 0.943 1.412 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.355 1.406 grid_collocate_task_list 119 9.7 1.230 1.362 1.230 1.362 mp_allgather_i34 2286 14.5 0.591 1.355 0.591 1.355 mp_sum_d 4135 12.0 0.795 1.298 0.795 1.298 acc_transpose_blocks_kernels 27432 16.5 0.180 0.268 0.938 1.288 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.217 1.260 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.250 1.258 jit_kernel_transpose 5 15.5 0.757 1.024 0.757 1.024 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.899 0.983 dbcsr_dot_sd 1205 11.9 0.071 0.087 0.582 0.959 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.892 0.908 multiply_cannon_metrocomm1 27432 15.5 0.031 0.035 0.494 0.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.041000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=458.818182, yerr=1.266217 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 517.476352E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 745511. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.114 35.199 35.200 qs_mol_dyn_low 1 2.0 0.003 0.005 34.583 34.682 qs_forces 11 3.9 0.044 0.340 34.503 34.504 qs_energies 11 4.9 0.008 0.054 32.585 32.587 scf_env_do_scf 11 5.9 0.001 0.003 26.685 26.686 scf_env_do_scf_inner_loop 108 6.5 0.005 0.013 24.013 24.014 dbcsr_multiply_generic 2286 12.5 0.094 0.097 17.496 17.604 velocity_verlet 10 3.0 0.001 0.002 15.852 15.855 qs_scf_new_mos 108 7.5 0.001 0.001 15.371 15.392 qs_scf_loop_do_ot 108 8.5 0.002 0.006 15.371 15.391 ot_scf_mini 108 9.5 0.004 0.010 14.655 14.673 multiply_cannon 2286 13.5 0.195 0.200 13.970 14.668 multiply_cannon_loop 2286 14.5 0.630 0.659 13.171 13.882 ot_mini 108 10.5 0.012 0.090 8.955 8.981 qs_ot_get_derivative 108 11.5 0.001 0.005 7.371 7.391 multiply_cannon_multrec 18288 15.5 1.931 2.822 6.825 7.193 rebuild_ks_matrix 119 8.3 0.000 0.000 6.659 6.677 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.018 6.659 6.677 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.906 5.922 dbcsr_mm_accdrv_process 38222 16.0 4.127 5.665 4.809 5.824 init_scf_run 11 5.9 0.000 0.001 4.508 4.509 scf_env_initial_rho_setup 11 6.9 0.000 0.002 4.508 4.509 mp_waitall_1 158411 16.6 3.136 4.392 3.136 4.392 sum_up_and_integrate 119 10.3 0.030 0.033 4.207 4.214 integrate_v_rspace 119 11.3 0.002 0.003 4.177 4.187 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.690 3.700 calculate_rho_elec 119 8.7 0.031 0.032 3.689 3.700 qs_ot_get_p 119 10.4 0.001 0.001 3.503 3.524 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.803 3.457 calculate_first_density_matrix 1 7.0 0.001 0.003 3.167 3.169 rs_pw_transfer 974 11.9 0.009 0.010 2.637 2.896 multiply_cannon_metrocomm3 18288 15.5 0.043 0.045 1.607 2.819 init_scf_loop 11 6.9 0.001 0.004 2.653 2.654 apply_preconditioner_dbcsr 119 12.6 0.000 0.002 2.142 2.509 apply_single 119 13.6 0.000 0.000 2.142 2.509 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.445 2.448 density_rs2pw 119 9.7 0.004 0.004 2.189 2.414 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.395 2.400 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.273 2.281 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.124 2.125 make_m2s 4572 13.5 0.044 0.045 1.907 2.059 pw_transfer 1439 11.6 0.065 0.069 2.039 2.051 calculate_dm_sparse 119 9.5 0.000 0.000 2.002 2.011 make_images 4572 14.5 0.191 0.203 1.823 1.972 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.946 1.960 potential_pw2rs 119 12.3 0.007 0.008 1.949 1.957 grid_integrate_task_list 119 12.3 1.805 1.904 1.805 1.904 jit_kernel_multiply 10 16.0 0.630 1.861 0.630 1.861 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.838 1.847 cp_fm_diag_elpa_base 50 14.0 1.813 1.826 1.836 1.846 acc_transpose_blocks 18288 15.5 0.074 0.077 1.776 1.842 prepare_preconditioner 11 7.9 0.000 0.001 1.828 1.830 make_preconditioner 11 8.9 0.000 0.002 1.828 1.830 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.677 1.763 mp_sum_l 7207 12.9 1.293 1.723 1.293 1.723 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.576 1.582 multiply_cannon_sync_h2d 18288 15.5 1.408 1.581 1.408 1.581 ot_diis_step 108 11.5 0.011 0.014 1.555 1.566 fft_wrap_pw1pw2_140 487 13.2 0.252 0.258 1.519 1.532 fft3d_ps 1201 14.6 0.530 0.547 1.435 1.447 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.395 1.399 acc_transpose_blocks_kernels 18288 16.5 0.209 0.218 1.336 1.397 grid_collocate_task_list 119 9.7 1.215 1.361 1.215 1.361 wfi_extrapolate 11 7.9 0.001 0.004 1.292 1.292 jit_kernel_transpose 5 15.6 1.127 1.183 1.127 1.183 multiply_cannon_metrocomm1 18288 15.5 0.028 0.030 0.531 1.079 make_images_data 4572 15.5 0.045 0.048 0.855 1.031 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.020 1.021 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.728 0.924 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.881 0.902 mp_waitany 9880 13.7 0.568 0.846 0.568 0.846 mp_alltoall_d11v 2130 13.8 0.733 0.837 0.733 0.837 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.828 0.831 mp_alltoall_z22v 1201 16.6 0.752 0.816 0.752 0.816 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.122 0.555 0.811 cp_fm_cholesky_invert 11 10.9 0.791 0.795 0.791 0.795 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.653 0.704 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.200000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=492.272727, yerr=1.863082 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 548.421632E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.045 38.500 38.503 qs_mol_dyn_low 1 2.0 0.003 0.003 38.244 38.257 qs_forces 11 3.9 0.002 0.002 38.176 38.178 qs_energies 11 4.9 0.003 0.011 36.426 36.431 scf_env_do_scf 11 5.9 0.000 0.001 30.104 30.107 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 26.311 26.312 dbcsr_multiply_generic 2286 12.5 0.104 0.123 19.274 19.379 velocity_verlet 10 3.0 0.001 0.001 18.874 18.876 qs_scf_new_mos 108 7.5 0.001 0.001 17.377 17.429 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.377 17.428 ot_scf_mini 108 9.5 0.002 0.003 16.424 16.472 multiply_cannon 2286 13.5 0.234 0.276 15.340 15.750 multiply_cannon_loop 2286 14.5 0.931 0.967 14.296 14.642 ot_mini 108 10.5 0.001 0.001 9.517 9.578 multiply_cannon_multrec 27432 15.5 2.328 3.026 8.971 9.314 dbcsr_mm_accdrv_process 47916 15.9 5.405 7.350 6.548 7.758 qs_ot_get_derivative 108 11.5 0.001 0.001 7.665 7.711 rebuild_ks_matrix 119 8.3 0.000 0.000 6.853 6.906 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.853 6.905 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.125 6.178 init_scf_run 11 5.9 0.000 0.001 4.896 4.896 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.895 4.896 qs_ot_get_p 119 10.4 0.096 0.380 4.212 4.283 sum_up_and_integrate 119 10.3 0.035 0.037 4.032 4.038 integrate_v_rspace 119 11.3 0.003 0.003 3.997 4.004 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.837 3.869 calculate_rho_elec 119 8.7 0.040 0.046 3.837 3.868 init_scf_loop 11 6.9 0.008 0.039 3.769 3.772 calculate_first_density_matrix 1 7.0 0.009 0.051 3.392 3.394 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.875 3.264 mp_waitall_1 137007 16.6 2.125 2.846 2.125 2.846 prepare_preconditioner 11 7.9 0.000 0.000 2.808 2.816 make_preconditioner 11 8.9 0.000 0.001 2.808 2.816 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.784 2.785 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.396 2.723 rs_pw_transfer 974 11.9 0.009 0.009 2.400 2.601 make_m2s 4572 13.5 0.054 0.055 2.436 2.587 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.467 2.484 make_images 4572 14.5 0.271 0.330 2.330 2.479 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.440 2.449 density_rs2pw 119 9.7 0.004 0.004 2.240 2.428 jit_kernel_multiply 10 16.0 1.083 2.215 1.083 2.215 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.060 2.198 apply_single 119 13.6 0.000 0.000 2.060 2.197 pw_transfer 1439 11.6 0.066 0.071 2.150 2.188 calculate_dm_sparse 119 9.5 0.000 0.000 2.078 2.136 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.111 2.112 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.057 2.097 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.982 2.006 acc_transpose_blocks 27432 15.5 0.109 0.111 1.876 1.915 grid_integrate_task_list 119 12.3 1.816 1.901 1.816 1.901 ot_diis_step 108 11.5 0.012 0.012 1.808 1.808 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.780 1.788 cp_fm_diag_elpa_base 50 14.0 1.744 1.760 1.777 1.786 potential_pw2rs 119 12.3 0.008 0.009 1.774 1.782 fft_wrap_pw1pw2_140 487 13.2 0.287 0.299 1.631 1.674 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.797 1.541 fft3d_ps 1201 14.6 0.557 0.606 1.496 1.523 wfi_extrapolate 11 7.9 0.001 0.001 1.453 1.453 mp_sum_l 7207 12.9 1.081 1.438 1.081 1.438 grid_collocate_task_list 119 9.7 1.221 1.334 1.221 1.334 acc_transpose_blocks_kernels 27432 16.5 0.267 0.275 1.256 1.277 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.247 1.258 dbcsr_complete_redistribute 329 12.2 0.161 0.221 0.977 1.245 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.168 1.183 cp_fm_upper_to_full 72 14.2 0.824 1.175 0.824 1.175 make_images_data 4572 15.5 0.044 0.048 0.977 1.154 qs_energies_init_hamiltonians 11 5.9 0.003 0.009 1.123 1.125 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.855 1.060 multiply_cannon_sync_h2d 27432 15.5 0.984 1.038 0.984 1.038 jit_kernel_transpose 5 15.6 0.989 1.006 0.989 1.006 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.735 1.001 mp_alltoall_d11v 2130 13.8 0.849 0.930 0.849 0.930 cp_fm_cholesky_invert 11 10.9 0.902 0.905 0.902 0.905 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.871 mp_alltoall_z22v 1201 16.6 0.823 0.854 0.823 0.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.850 0.854 mp_sum_d 4133 12.0 0.675 0.845 0.675 0.845 mp_alltoall_i22 627 13.8 0.465 0.778 0.465 0.778 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.503000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=520.818182, yerr=3.588319 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 601.100288E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.040 29.469 29.476 qs_mol_dyn_low 1 2.0 0.003 0.003 29.255 29.262 qs_forces 11 3.9 0.002 0.003 29.197 29.198 qs_energies 11 4.9 0.001 0.002 27.466 27.470 scf_env_do_scf 11 5.9 0.000 0.001 22.732 22.732 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 20.191 20.192 velocity_verlet 10 3.0 0.001 0.001 14.890 14.892 dbcsr_multiply_generic 2286 12.5 0.092 0.096 12.876 12.962 qs_scf_new_mos 108 7.5 0.001 0.001 11.834 11.862 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.834 11.861 ot_scf_mini 108 9.5 0.002 0.002 11.143 11.170 multiply_cannon 2286 13.5 0.229 0.236 10.088 10.593 multiply_cannon_loop 2286 14.5 0.328 0.340 9.177 9.372 multiply_cannon_multrec 9144 15.5 1.950 2.199 6.299 6.532 ot_mini 108 10.5 0.001 0.001 6.458 6.488 rebuild_ks_matrix 119 8.3 0.000 0.000 6.154 6.179 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.153 6.179 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.489 5.511 qs_ot_get_derivative 108 11.5 0.001 0.001 5.145 5.173 dbcsr_mm_accdrv_process 12550 15.8 3.126 4.255 4.247 4.374 sum_up_and_integrate 119 10.3 0.037 0.041 3.818 3.823 integrate_v_rspace 119 11.3 0.003 0.003 3.780 3.786 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.766 3.771 calculate_rho_elec 119 8.7 0.060 0.061 3.765 3.770 init_scf_run 11 5.9 0.000 0.001 3.295 3.295 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.295 3.295 qs_ot_get_p 119 10.4 0.001 0.001 2.873 2.914 init_scf_loop 11 6.9 0.000 0.000 2.519 2.520 density_rs2pw 119 9.7 0.004 0.004 2.057 2.193 pw_transfer 1439 11.6 0.066 0.069 2.161 2.170 calculate_first_density_matrix 1 7.0 0.000 0.001 2.108 2.110 mp_waitall_1 115863 16.7 1.620 2.093 1.620 2.093 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.067 2.079 rs_pw_transfer 974 11.9 0.008 0.008 1.915 2.055 jit_kernel_multiply 10 15.9 1.082 2.019 1.082 2.019 make_m2s 4572 13.5 0.035 0.035 1.872 2.019 grid_integrate_task_list 119 12.3 1.847 1.931 1.847 1.931 make_images 4572 14.5 0.269 0.304 1.783 1.929 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.908 1.912 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.800 1.887 prepare_preconditioner 11 7.9 0.000 0.000 1.766 1.770 make_preconditioner 11 8.9 0.000 0.000 1.766 1.770 calculate_dm_sparse 119 9.5 0.000 0.000 1.732 1.749 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.712 1.713 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.655 1.683 fft_wrap_pw1pw2_140 487 13.2 0.367 0.377 1.666 1.677 potential_pw2rs 119 12.3 0.010 0.011 1.525 1.529 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.508 1.509 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.418 1.426 cp_fm_diag_elpa_base 50 14.0 1.390 1.406 1.416 1.425 fft3d_ps 1201 14.6 0.563 0.573 1.398 1.408 grid_collocate_task_list 119 9.7 1.275 1.402 1.275 1.402 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.353 1.362 ot_diis_step 108 11.5 0.012 0.013 1.297 1.297 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.252 1.285 apply_single 119 13.6 0.000 0.000 1.251 1.285 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.219 1.233 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.220 1.220 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.134 1.140 wfi_extrapolate 11 7.9 0.001 0.001 1.138 1.138 hybrid_alltoall_any 4725 16.4 0.063 0.177 0.839 1.079 make_images_data 4572 15.5 0.039 0.042 0.879 1.065 mp_alltoall_d11v 2130 13.8 0.840 0.937 0.840 0.937 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.919 acc_transpose_blocks 9144 15.5 0.038 0.038 0.889 0.896 cp_fm_cholesky_invert 11 10.9 0.884 0.886 0.884 0.886 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.787 0.790 multiply_cannon_sync_h2d 9144 15.5 0.706 0.777 0.706 0.777 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.750 0.760 mp_alltoall_z22v 1201 16.6 0.709 0.736 0.709 0.736 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.670 0.717 mp_allgather_i34 2286 14.5 0.244 0.670 0.244 0.670 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.649 0.652 mp_sum_l 7207 12.9 0.489 0.623 0.489 0.623 mp_waitany 5200 13.7 0.472 0.593 0.472 0.593 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.476000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.454545, yerr=5.773980 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 757.555200E+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 0.016 0.033 42.553 42.554 qs_mol_dyn_low 1 2.0 0.003 0.003 42.262 42.306 qs_forces 11 3.9 0.002 0.003 41.918 41.919 qs_energies 11 4.9 0.001 0.001 39.909 39.913 scf_env_do_scf 11 5.9 0.001 0.001 34.168 34.169 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.185 26.186 velocity_verlet 10 3.0 0.001 0.001 24.011 24.052 dbcsr_multiply_generic 2286 12.5 0.101 0.104 17.754 17.933 qs_scf_new_mos 108 7.5 0.001 0.001 16.284 16.375 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.284 16.374 ot_scf_mini 108 9.5 0.002 0.002 15.197 15.296 multiply_cannon 2286 13.5 0.297 0.302 13.857 14.759 multiply_cannon_loop 2286 14.5 0.343 0.350 12.576 13.489 ot_mini 108 10.5 0.001 0.001 9.095 9.212 multiply_cannon_multrec 9144 15.5 3.578 4.998 8.761 8.837 init_scf_loop 11 6.9 0.000 0.000 7.952 7.953 rebuild_ks_matrix 119 8.3 0.000 0.000 7.379 7.519 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.379 7.519 qs_ot_get_derivative 108 11.5 0.001 0.001 7.039 7.137 prepare_preconditioner 11 7.9 0.000 0.000 6.989 7.003 make_preconditioner 11 8.9 0.000 0.000 6.989 7.003 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.487 6.881 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.671 6.798 dbcsr_mm_accdrv_process 12550 15.8 4.245 5.612 5.059 6.331 cp_fm_upper_to_full 72 14.2 3.241 4.690 3.241 4.690 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.301 4.307 calculate_rho_elec 119 8.7 0.118 0.121 4.301 4.306 sum_up_and_integrate 119 10.3 0.064 0.065 4.076 4.082 integrate_v_rspace 119 11.3 0.003 0.003 4.012 4.018 init_scf_run 11 5.9 0.000 0.001 3.695 3.695 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.695 3.695 mp_waitall_1 94719 16.7 2.500 3.482 2.500 3.482 qs_ot_get_p 119 10.4 0.001 0.001 3.333 3.467 dbcsr_complete_redistribute 329 12.2 0.288 0.292 2.050 2.938 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.511 2.901 pw_transfer 1439 11.6 0.069 0.070 2.743 2.748 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.645 2.649 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.731 2.601 make_m2s 4572 13.5 0.038 0.038 2.339 2.533 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.184 2.484 apply_single 119 13.6 0.000 0.000 2.184 2.484 mp_alltoall_i22 627 13.8 1.543 2.460 1.543 2.460 make_images 4572 14.5 0.353 0.388 2.219 2.413 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.497 2.359 density_rs2pw 119 9.7 0.004 0.004 2.240 2.269 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.378 2.248 calculate_first_density_matrix 1 7.0 0.000 0.000 2.225 2.227 fft_wrap_pw1pw2_140 487 13.2 0.616 0.621 2.208 2.215 calculate_dm_sparse 119 9.5 0.000 0.000 2.148 2.166 grid_integrate_task_list 119 12.3 2.049 2.061 2.049 2.061 ot_diis_step 108 11.5 0.014 0.015 2.025 2.026 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.017 2.018 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.927 1.927 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.774 1.775 mp_sum_l 7207 12.9 1.014 1.770 1.014 1.770 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.704 1.752 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.739 1.740 fft3d_ps 1201 14.6 0.594 0.605 1.663 1.666 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.614 1.647 rs_pw_transfer 974 11.9 0.009 0.009 1.551 1.573 grid_collocate_task_list 119 9.7 1.483 1.499 1.483 1.499 potential_pw2rs 119 12.3 0.014 0.014 1.464 1.466 cp_fm_cholesky_invert 11 10.9 1.447 1.451 1.447 1.451 hybrid_alltoall_any 4725 16.4 0.088 0.150 1.154 1.449 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.444 1.444 cp_fm_diag_elpa_base 50 14.0 1.294 1.351 1.442 1.442 wfi_extrapolate 11 7.9 0.001 0.001 1.399 1.399 make_images_data 4572 15.5 0.042 0.045 1.121 1.365 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.208 1.215 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.149 1.174 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.107 1.123 mp_alltoall_d11v 2130 13.8 1.074 1.091 1.074 1.091 multiply_cannon_sync_h2d 9144 15.5 1.043 1.048 1.043 1.048 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.989 1.032 jit_kernel_multiply 6 15.5 0.787 1.012 0.787 1.012 mp_alltoall_z22v 1201 16.6 0.933 0.953 0.933 0.953 qs_create_task_list 11 7.9 0.000 0.000 0.937 0.950 generate_qs_task_list 11 8.9 0.368 0.387 0.937 0.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.919 0.931 acc_transpose_blocks 9144 15.5 0.038 0.039 0.899 0.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.554000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=713.090909, yerr=13.957432 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 496.373760E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 2352019. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.038 85.621 85.622 qs_mol_dyn_low 1 2.0 0.003 0.003 85.229 85.238 qs_forces 11 3.9 0.006 0.015 83.437 83.439 qs_energies 11 4.9 0.003 0.011 80.507 80.522 scf_env_do_scf 11 5.9 0.000 0.001 70.886 70.889 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.018 65.019 dbcsr_multiply_generic 2055 12.4 0.104 0.107 51.007 51.325 qs_scf_new_mos 99 7.5 0.000 0.001 47.109 47.237 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.109 47.236 velocity_verlet 10 3.0 0.001 0.001 44.902 44.920 ot_scf_mini 99 9.5 0.002 0.002 44.815 44.893 multiply_cannon 2055 13.4 0.183 0.188 42.768 43.785 multiply_cannon_loop 2055 14.4 1.500 1.538 41.731 42.789 ot_mini 99 10.5 0.001 0.001 26.365 26.440 qs_ot_get_derivative 99 11.5 0.001 0.001 19.610 19.700 multiply_cannon_multrec 49320 15.4 12.548 13.220 18.133 18.893 rebuild_ks_matrix 110 8.3 0.000 0.000 14.960 15.122 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.960 15.122 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.105 13.231 mp_waitall_1 220248 16.4 10.610 11.460 10.610 11.460 multiply_cannon_sync_h2d 49320 15.4 10.396 11.004 10.396 11.004 qs_ot_get_p 110 10.4 0.001 0.001 10.098 10.232 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.383 7.951 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.198 7.649 apply_single 110 13.6 0.000 0.001 7.197 7.649 multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 6.157 7.547 init_scf_run 11 5.9 0.000 0.001 7.527 7.527 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.527 7.527 sum_up_and_integrate 110 10.3 0.036 0.042 7.400 7.414 integrate_v_rspace 110 11.3 0.003 0.004 7.364 7.387 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.902 7.027 calculate_rho_elec 110 8.6 0.021 0.026 6.901 7.027 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.917 6.945 ot_diis_step 99 11.5 0.006 0.006 6.563 6.563 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.123 6.124 init_scf_loop 11 6.9 0.000 0.000 5.840 5.840 dbcsr_mm_accdrv_process 87628 16.1 1.888 1.976 5.459 5.801 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.478 5.503 cp_fm_diag_elpa_base 48 14.0 5.463 5.488 5.477 5.501 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.364 5.413 rs_pw_transfer 902 11.9 0.011 0.013 4.057 4.786 density_rs2pw 110 9.6 0.004 0.005 3.714 4.490 mp_sum_l 6514 12.8 3.620 4.371 3.620 4.371 make_m2s 4110 13.4 0.060 0.064 4.169 4.289 make_images 4110 14.4 0.178 0.191 4.074 4.197 wfi_extrapolate 11 7.9 0.001 0.001 4.124 4.124 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.016 4.020 calculate_dm_sparse 110 9.5 0.001 0.001 3.866 3.963 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.630 3.697 prepare_preconditioner 11 7.9 0.000 0.000 3.644 3.661 make_preconditioner 11 8.9 0.000 0.000 3.644 3.661 pw_transfer 1331 11.6 0.055 0.068 3.411 3.508 jit_kernel_multiply 13 15.9 3.295 3.474 3.295 3.474 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.422 3.462 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.322 3.415 grid_integrate_task_list 110 12.3 3.237 3.374 3.237 3.374 multiply_cannon_metrocomm1 49320 15.4 0.062 0.064 2.330 3.373 calculate_first_density_matrix 1 7.0 0.000 0.000 3.313 3.319 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.038 3.074 potential_pw2rs 110 12.3 0.006 0.007 2.895 2.921 fft_wrap_pw1pw2_140 451 13.1 0.449 0.497 2.786 2.880 mp_waitany 14300 13.8 1.889 2.727 1.889 2.727 fft3d_ps 1111 14.6 0.792 0.883 2.522 2.596 mp_alltoall_d11v 2046 13.8 2.127 2.584 2.127 2.584 grid_collocate_task_list 110 9.6 2.083 2.333 2.083 2.333 acc_transpose_blocks 49320 15.4 0.205 0.216 2.124 2.191 make_images_data 4110 15.4 0.042 0.045 1.879 2.024 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.986 2.020 cp_fm_cholesky_invert 11 10.9 1.968 1.973 1.968 1.973 mp_sum_d 3889 11.9 1.371 1.901 1.371 1.901 hybrid_alltoall_any 4261 16.3 0.082 0.482 1.625 1.889 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.852 1.882 mp_sum_dm 438 4.9 1.840 1.879 1.840 1.879 md_write_output 11 3.9 0.019 1.757 0.020 1.776 md_output 10 3.0 0.000 0.000 0.022 1.774 update_particle_set 20 4.0 0.000 0.000 1.755 1.774 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.622000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.454545, yerr=2.425757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 584.372224E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2601619. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.034 79.029 79.030 qs_mol_dyn_low 1 2.0 0.003 0.003 76.721 78.809 qs_forces 11 3.9 0.003 0.003 76.558 76.559 qs_energies 11 4.9 0.001 0.002 73.117 73.129 scf_env_do_scf 11 5.9 0.000 0.001 64.187 64.190 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 54.624 54.624 dbcsr_multiply_generic 2055 12.4 0.116 0.120 39.867 40.362 velocity_verlet 10 3.0 0.001 0.001 40.161 40.163 qs_scf_new_mos 99 7.5 0.001 0.001 36.776 36.903 qs_scf_loop_do_ot 99 8.5 0.001 0.001 36.775 36.902 ot_scf_mini 99 9.5 0.003 0.003 34.971 35.112 multiply_cannon 2055 13.4 0.222 0.245 31.706 33.371 multiply_cannon_loop 2055 14.4 0.915 0.939 30.079 31.777 ot_mini 99 10.5 0.001 0.001 19.912 20.028 multiply_cannon_multrec 24660 15.4 7.504 9.212 13.700 15.595 rebuild_ks_matrix 110 8.3 0.000 0.000 15.023 15.108 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 15.023 15.108 qs_ot_get_derivative 99 11.5 0.001 0.001 13.949 14.084 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.280 13.352 mp_waitall_1 176588 16.5 8.977 13.072 8.977 13.072 multiply_cannon_metrocomm3 24660 15.4 0.067 0.071 5.709 10.009 init_scf_loop 11 6.9 0.000 0.000 9.522 9.523 qs_ot_get_p 110 10.4 0.001 0.001 8.091 8.211 multiply_cannon_sync_h2d 24660 15.4 6.931 7.934 6.931 7.934 sum_up_and_integrate 110 10.3 0.053 0.059 7.365 7.375 integrate_v_rspace 110 11.3 0.003 0.003 7.312 7.323 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.601 7.191 apply_single 110 13.6 0.000 0.001 6.601 7.191 prepare_preconditioner 11 7.9 0.000 0.000 7.086 7.108 make_preconditioner 11 8.9 0.000 0.000 7.086 7.108 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.025 7.054 calculate_rho_elec 110 8.6 0.040 0.048 7.025 7.053 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.572 6.776 init_scf_run 11 5.9 0.000 0.001 6.500 6.500 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.499 6.500 dbcsr_mm_accdrv_process 52282 16.1 4.559 5.663 6.040 6.391 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.181 5.891 ot_diis_step 99 11.5 0.010 0.010 5.844 5.844 qs_ot_p2m_diag 48 11.0 0.028 0.044 5.794 5.827 make_m2s 4110 13.4 0.057 0.060 4.967 5.461 make_images 4110 14.4 0.401 0.444 4.858 5.349 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.271 5.271 density_rs2pw 110 9.6 0.004 0.005 4.062 4.558 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.484 4.498 cp_fm_diag_elpa_base 48 14.0 4.427 4.458 4.481 4.495 rs_pw_transfer 902 11.9 0.012 0.013 3.885 4.446 pw_transfer 1331 11.6 0.067 0.078 4.189 4.352 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.081 4.247 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.824 3.896 wfi_extrapolate 11 7.9 0.001 0.001 3.790 3.790 cp_fm_cholesky_invert 11 10.9 3.627 3.641 3.627 3.641 fft_wrap_pw1pw2_140 451 13.1 0.517 0.531 3.206 3.369 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.312 3.315 mp_sum_l 6514 12.8 2.565 3.314 2.565 3.314 grid_integrate_task_list 110 12.3 3.131 3.309 3.131 3.309 fft3d_ps 1111 14.6 1.109 1.336 3.059 3.240 make_images_data 4110 15.4 0.046 0.050 2.724 3.238 hybrid_alltoall_any 4261 16.3 0.102 0.440 2.368 3.159 calculate_dm_sparse 110 9.5 0.001 0.001 3.109 3.138 potential_pw2rs 110 12.3 0.008 0.009 3.066 3.099 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.939 2.965 mp_alltoall_d11v 2046 13.8 2.163 2.614 2.163 2.614 calculate_first_density_matrix 1 7.0 0.000 0.001 2.602 2.605 grid_collocate_task_list 110 9.6 2.050 2.483 2.050 2.483 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.205 2.259 md_write_output 11 3.9 0.047 2.204 0.048 2.226 md_output 10 3.0 0.000 0.000 0.055 2.184 mp_max_l 33 2.8 2.089 2.140 2.089 2.140 mp_allgather_i34 2055 14.4 0.954 2.138 0.954 2.138 jit_kernel_multiply 11 16.1 1.125 2.096 1.125 2.096 multiply_cannon_metrocomm4 22605 15.4 0.076 0.080 0.809 1.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.901 1.914 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.873 1.874 mp_waitany 10164 13.8 1.334 1.792 1.334 1.792 mp_alltoall_z22v 1111 16.6 1.658 1.762 1.658 1.762 mp_irecv_dv 57340 16.2 0.684 1.736 0.684 1.736 mp_sum_d 3889 11.9 1.270 1.720 1.270 1.720 cp_fm_cholesky_decompose 22 10.9 1.700 1.708 1.700 1.708 dbcsr_complete_redistribute 325 12.2 0.231 0.311 1.350 1.647 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=79.030000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=552.727273, yerr=7.033568 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 661.848064E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.058 62.833 62.833 qs_mol_dyn_low 1 2.0 0.003 0.003 62.462 62.471 qs_forces 11 3.9 0.003 0.006 62.396 62.397 qs_energies 11 4.9 0.002 0.005 59.167 59.172 scf_env_do_scf 11 5.9 0.000 0.001 49.564 49.565 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.944 40.945 velocity_verlet 10 3.0 0.001 0.001 33.030 33.031 dbcsr_multiply_generic 2055 12.4 0.110 0.117 29.905 30.239 qs_scf_new_mos 99 7.5 0.001 0.001 25.684 25.788 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.683 25.788 ot_scf_mini 99 9.5 0.002 0.003 24.443 24.563 multiply_cannon 2055 13.4 0.222 0.247 23.475 24.525 multiply_cannon_loop 2055 14.4 0.613 0.626 22.229 23.318 ot_mini 99 10.5 0.001 0.001 14.081 14.203 rebuild_ks_matrix 110 8.3 0.000 0.000 12.523 12.694 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.523 12.693 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.033 11.184 multiply_cannon_multrec 16440 15.4 3.798 4.799 10.272 11.163 mp_waitall_1 139946 16.5 7.406 10.424 7.406 10.424 qs_ot_get_derivative 99 11.5 0.001 0.001 9.538 9.655 init_scf_loop 11 6.9 0.001 0.002 8.587 8.588 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.656 7.556 init_scf_run 11 5.9 0.000 0.001 7.171 7.171 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.171 7.171 prepare_preconditioner 11 7.9 0.000 0.000 6.771 6.788 make_preconditioner 11 8.9 0.000 0.002 6.771 6.788 sum_up_and_integrate 110 10.3 0.061 0.061 6.664 6.680 integrate_v_rspace 110 11.3 0.003 0.003 6.603 6.619 dbcsr_mm_accdrv_process 34862 16.1 5.379 6.033 6.329 6.497 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.089 6.462 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.148 6.158 calculate_rho_elec 110 8.6 0.059 0.060 6.147 6.157 qs_ot_get_p 110 10.4 0.001 0.002 5.512 5.663 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.035 5.485 apply_single 110 13.6 0.000 0.000 5.034 5.484 make_m2s 4110 13.4 0.049 0.051 4.237 4.620 ot_diis_step 99 11.5 0.010 0.011 4.512 4.512 make_images 4110 14.4 0.395 0.519 4.123 4.507 density_rs2pw 110 9.6 0.004 0.005 3.222 4.447 multiply_cannon_sync_h2d 16440 15.4 3.625 4.164 3.625 4.164 rs_pw_transfer 902 11.9 0.010 0.011 2.834 4.043 calculate_first_density_matrix 1 7.0 0.000 0.002 4.030 4.032 qs_ot_p2m_diag 48 11.0 0.042 0.045 3.854 3.858 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.824 3.825 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.143 3.789 pw_transfer 1331 11.6 0.066 0.074 3.728 3.739 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.620 3.635 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.515 3.515 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.387 3.455 grid_integrate_task_list 110 12.3 3.162 3.339 3.162 3.339 fft_wrap_pw1pw2_140 451 13.1 0.638 0.645 3.114 3.131 wfi_extrapolate 11 7.9 0.001 0.001 3.040 3.040 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.959 2.968 cp_fm_diag_elpa_base 48 14.0 2.892 2.926 2.957 2.966 make_images_data 4110 15.4 0.043 0.047 2.438 2.903 hybrid_alltoall_any 4261 16.3 0.106 0.377 2.174 2.825 cp_fm_cholesky_invert 11 10.9 2.701 2.707 2.701 2.707 calculate_dm_sparse 110 9.5 0.001 0.001 2.525 2.559 multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.914 2.522 mp_waitany 17072 13.8 1.238 2.509 1.238 2.509 fft3d_ps 1111 14.6 1.092 1.101 2.443 2.454 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.379 2.447 grid_collocate_task_list 110 9.6 2.083 2.446 2.083 2.446 mp_irecv_dv 48980 15.7 0.845 2.397 0.845 2.397 potential_pw2rs 110 12.3 0.011 0.011 2.376 2.386 mp_sum_l 6514 12.8 1.604 2.263 1.604 2.263 mp_alltoall_d11v 2046 13.8 1.827 2.166 1.827 2.166 rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.180 0.932 2.135 dbcsr_complete_redistribute 325 12.2 0.365 0.453 1.549 2.011 qs_energies_init_hamiltonians 11 5.9 0.006 0.015 1.994 1.996 jit_kernel_multiply 8 16.6 0.555 1.853 0.555 1.853 cp_fm_upper_to_full 70 14.2 1.412 1.780 1.412 1.780 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.686 1.706 acc_transpose_blocks 16440 15.4 0.073 0.077 1.630 1.689 mp_allgather_i34 2055 14.4 0.553 1.625 0.553 1.625 cp_fm_cholesky_decompose 22 10.9 1.555 1.573 1.555 1.573 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.087 1.531 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.362 1.492 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.466 1.476 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.288 1.300 parallel_gemm_fm 81 9.0 0.000 0.000 1.285 1.287 parallel_gemm_fm_cosma 81 10.0 1.284 1.287 1.284 1.287 make_basis_sm 11 9.8 0.000 0.000 1.283 1.286 acc_transpose_blocks_kernels 16440 16.4 0.207 0.211 1.206 1.263 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.833000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=626.272727, yerr=9.798802 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 725.090304E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.042 67.248 67.249 qs_mol_dyn_low 1 2.0 0.003 0.003 66.966 66.975 qs_forces 11 3.9 0.003 0.003 66.825 66.826 qs_energies 11 4.9 0.002 0.005 63.360 63.362 scf_env_do_scf 11 5.9 0.000 0.001 53.668 53.671 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.770 41.771 velocity_verlet 10 3.0 0.001 0.001 37.636 37.641 dbcsr_multiply_generic 2055 12.4 0.112 0.119 29.992 30.174 qs_scf_new_mos 99 7.5 0.001 0.001 26.478 26.603 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.477 26.602 ot_scf_mini 99 9.5 0.003 0.003 24.855 24.982 multiply_cannon 2055 13.4 0.254 0.273 23.049 23.903 multiply_cannon_loop 2055 14.4 0.879 0.898 21.490 22.062 multiply_cannon_multrec 24660 15.4 4.233 6.749 13.026 14.242 ot_mini 99 10.5 0.001 0.001 14.025 14.178 rebuild_ks_matrix 110 8.3 0.000 0.000 12.411 12.530 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.411 12.530 init_scf_loop 11 6.9 0.001 0.005 11.855 11.856 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.942 11.049 prepare_preconditioner 11 7.9 0.000 0.000 10.074 10.093 make_preconditioner 11 8.9 0.000 0.001 10.074 10.093 qs_ot_get_derivative 99 11.5 0.001 0.001 9.880 10.012 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.283 9.743 dbcsr_mm_accdrv_process 52304 16.0 6.804 8.181 8.643 9.551 sum_up_and_integrate 110 10.3 0.068 0.071 6.676 6.689 init_scf_run 11 5.9 0.000 0.001 6.683 6.683 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.683 6.683 integrate_v_rspace 110 11.3 0.003 0.003 6.608 6.620 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.232 6.241 calculate_rho_elec 110 8.6 0.078 0.081 6.231 6.240 mp_waitall_1 121746 16.5 4.242 6.161 4.242 6.161 qs_ot_get_p 110 10.4 0.001 0.004 5.831 6.001 make_m2s 4110 13.4 0.059 0.061 5.337 5.813 make_images 4110 14.4 0.579 0.701 5.198 5.672 cp_fm_upper_to_full 70 14.2 3.364 4.871 3.364 4.871 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.010 4.113 apply_single 110 13.6 0.000 0.000 4.010 4.112 ot_diis_step 99 11.5 0.011 0.011 4.109 4.109 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.039 4.053 pw_transfer 1331 11.6 0.066 0.075 3.840 3.871 dbcsr_complete_redistribute 325 12.2 0.414 0.461 2.680 3.829 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.733 3.769 density_rs2pw 110 9.6 0.004 0.005 3.115 3.625 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.561 3.562 calculate_first_density_matrix 1 7.0 0.000 0.001 3.506 3.509 grid_integrate_task_list 110 12.3 3.252 3.489 3.252 3.489 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.400 3.401 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.273 3.336 multiply_cannon_sync_h2d 24660 15.4 3.187 3.332 3.187 3.332 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.141 3.273 fft_wrap_pw1pw2_140 451 13.1 0.667 0.689 3.168 3.207 rs_pw_transfer 902 11.9 0.010 0.011 2.676 3.203 hybrid_alltoall_any 4261 16.3 0.120 0.458 2.345 3.192 make_images_data 4110 15.4 0.046 0.049 2.660 3.152 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.053 3.123 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.344 3.093 wfi_extrapolate 11 7.9 0.001 0.001 3.085 3.085 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.029 3.070 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.993 3.004 cp_fm_diag_elpa_base 48 14.0 2.845 2.907 2.991 3.002 calculate_dm_sparse 110 9.5 0.001 0.001 2.917 2.951 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.782 2.900 mp_alltoall_i22 605 13.7 1.649 2.810 1.649 2.810 cp_fm_cholesky_invert 11 10.9 2.790 2.798 2.790 2.798 jit_kernel_multiply 12 15.9 1.505 2.586 1.505 2.586 fft3d_ps 1111 14.6 1.085 1.115 2.495 2.516 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.509 2.510 grid_collocate_task_list 110 9.6 2.181 2.464 2.181 2.464 potential_pw2rs 110 12.3 0.012 0.013 2.297 2.308 mp_alltoall_d11v 2046 13.8 1.857 2.150 1.857 2.150 cp_fm_cholesky_decompose 22 10.9 1.730 1.762 1.730 1.762 acc_transpose_blocks 24660 15.4 0.102 0.104 1.695 1.727 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.715 1.726 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.687 1.724 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.601 1.705 mp_waitany 13376 13.8 1.227 1.694 1.227 1.694 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.531 1.548 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.844 1.514 rs_pw_transfer_RS2PW_140 121 11.5 0.173 0.187 0.974 1.508 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.389 1.505 mp_sum_l 6514 12.8 0.931 1.487 0.931 1.487 mp_irecv_dv 62702 16.1 0.744 1.437 0.744 1.437 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.249000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.545455, yerr=8.700717 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 835.203072E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.099 57.466 57.474 qs_mol_dyn_low 1 2.0 0.003 0.003 56.728 56.761 qs_forces 11 3.9 0.003 0.003 56.648 56.650 qs_energies 11 4.9 0.004 0.006 52.944 52.949 scf_env_do_scf 11 5.9 0.000 0.001 43.691 43.691 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.839 35.840 velocity_verlet 10 3.0 0.001 0.001 31.583 31.586 dbcsr_multiply_generic 2055 12.4 0.105 0.109 23.721 23.904 qs_scf_new_mos 99 7.5 0.001 0.001 20.560 20.613 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.559 20.612 multiply_cannon 2055 13.4 0.245 0.257 18.234 19.489 ot_scf_mini 99 9.5 0.002 0.002 19.306 19.344 multiply_cannon_loop 2055 14.4 0.319 0.330 16.865 17.192 rebuild_ks_matrix 110 8.3 0.000 0.000 12.040 12.086 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.040 12.086 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.685 10.728 ot_mini 99 10.5 0.001 0.001 10.454 10.491 multiply_cannon_multrec 8220 15.4 3.220 4.926 8.173 9.466 mp_waitall_1 103326 16.6 6.174 7.838 6.174 7.838 init_scf_loop 11 6.9 0.000 0.000 7.801 7.803 sum_up_and_integrate 110 10.3 0.080 0.082 6.610 6.621 qs_ot_get_derivative 99 11.5 0.001 0.001 6.570 6.607 integrate_v_rspace 110 11.3 0.003 0.003 6.530 6.542 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.400 6.416 calculate_rho_elec 110 8.6 0.114 0.115 6.399 6.415 prepare_preconditioner 11 7.9 0.000 0.000 6.122 6.127 make_preconditioner 11 8.9 0.000 0.000 6.122 6.127 init_scf_run 11 5.9 0.000 0.001 6.044 6.044 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.043 6.043 dbcsr_mm_accdrv_process 17442 15.9 2.955 3.860 4.823 5.806 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.691 5.763 qs_ot_get_p 110 10.4 0.001 0.001 4.912 4.970 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.107 4.622 make_m2s 4110 13.4 0.039 0.040 4.203 4.447 make_images 4110 14.4 0.641 0.696 4.075 4.316 pw_transfer 1331 11.6 0.066 0.072 4.085 4.096 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.977 3.992 ot_diis_step 99 11.5 0.012 0.012 3.861 3.861 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.761 3.819 apply_single 110 13.6 0.000 0.000 3.761 3.819 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.529 3.533 grid_integrate_task_list 110 12.3 3.355 3.518 3.355 3.518 density_rs2pw 110 9.6 0.004 0.005 3.142 3.512 fft_wrap_pw1pw2_140 451 13.1 0.834 0.847 3.424 3.447 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.216 3.216 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.144 3.146 calculate_first_density_matrix 1 7.0 0.000 0.001 3.141 3.142 multiply_cannon_sync_h2d 8220 15.4 2.892 3.056 2.892 3.056 cp_fm_cholesky_invert 11 10.9 3.001 3.005 3.001 3.005 wfi_extrapolate 11 7.9 0.001 0.001 2.805 2.805 calculate_dm_sparse 110 9.5 0.001 0.001 2.749 2.798 make_images_data 4110 15.4 0.038 0.043 2.398 2.790 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.753 2.781 qs_energies_init_hamiltonians 11 5.9 0.022 0.045 2.731 2.734 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.692 2.700 cp_fm_diag_elpa_base 48 14.0 2.637 2.662 2.691 2.699 hybrid_alltoall_any 4261 16.3 0.200 0.861 2.313 2.665 rs_pw_transfer 902 11.9 0.010 0.010 2.251 2.652 grid_collocate_task_list 110 9.6 2.278 2.559 2.278 2.559 fft3d_ps 1111 14.6 1.131 1.142 2.522 2.537 jit_kernel_multiply 9 15.9 1.555 2.152 1.555 2.152 potential_pw2rs 110 12.3 0.015 0.015 2.144 2.147 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.770 1.981 mp_alltoall_d11v 2046 13.8 1.675 1.928 1.675 1.928 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.882 1.905 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.804 1.821 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.701 1.717 cp_fm_cholesky_decompose 22 10.9 1.686 1.700 1.686 1.700 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.687 1.692 qs_env_update_s_mstruct 11 6.9 0.021 0.031 1.540 1.671 mp_allgather_i34 2055 14.4 0.553 1.649 0.553 1.649 dbcsr_complete_redistribute 325 12.2 0.568 0.591 1.473 1.567 mp_waitany 9240 13.8 1.083 1.487 1.083 1.487 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.485 1.378 qs_create_task_list 11 7.9 0.000 0.000 1.232 1.337 generate_qs_task_list 11 8.9 0.375 0.443 1.232 1.337 mp_irecv_dv 24056 15.7 0.461 1.336 0.461 1.336 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 0.819 1.243 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.166 0.803 1.201 mp_alltoall_z22v 1111 16.6 1.158 1.178 1.158 1.178 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.134 1.172 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.474000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.727273, yerr=16.906647 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 1.346953E+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 0.031 0.043 88.381 88.381 qs_mol_dyn_low 1 2.0 0.003 0.003 88.028 88.036 qs_forces 11 3.9 0.005 0.007 87.799 87.801 qs_energies 11 4.9 0.002 0.006 83.619 83.625 scf_env_do_scf 11 5.9 0.001 0.001 73.397 73.397 velocity_verlet 10 3.0 0.001 0.001 56.596 56.622 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.298 44.299 init_scf_loop 11 6.9 0.000 0.000 29.028 29.030 dbcsr_multiply_generic 2055 12.4 0.119 0.124 28.555 28.629 prepare_preconditioner 11 7.9 0.000 0.000 26.995 27.001 make_preconditioner 11 8.9 0.000 0.000 26.995 27.001 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.829 26.473 qs_scf_new_mos 99 7.5 0.001 0.001 26.010 26.051 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.010 26.050 ot_scf_mini 99 9.5 0.002 0.002 24.261 24.280 multiply_cannon 2055 13.4 0.350 0.373 21.639 22.541 multiply_cannon_loop 2055 14.4 0.339 0.342 19.866 20.234 cp_fm_upper_to_full 70 14.2 13.013 18.915 13.013 18.915 rebuild_ks_matrix 110 8.3 0.000 0.001 14.122 14.147 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.122 14.147 ot_mini 99 10.5 0.001 0.001 13.631 13.651 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.797 12.821 dbcsr_complete_redistribute 325 12.2 1.024 1.037 7.748 11.161 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.722 10.137 multiply_cannon_multrec 8220 15.4 4.389 4.591 9.790 10.107 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.150 9.529 qs_ot_get_derivative 99 11.5 0.001 0.001 9.170 9.192 mp_alltoall_i22 605 13.7 5.765 9.191 5.765 9.191 mp_waitall_1 84994 16.7 7.513 8.404 7.513 8.404 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.748 7.779 calculate_rho_elec 110 8.6 0.226 0.226 7.747 7.779 sum_up_and_integrate 110 10.3 0.151 0.153 7.342 7.358 integrate_v_rspace 110 11.3 0.004 0.004 7.191 7.207 init_scf_run 11 5.9 0.000 0.001 5.858 5.858 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.857 5.858 dbcsr_mm_accdrv_process 11614 15.7 3.147 3.569 5.259 5.742 make_m2s 4110 13.4 0.043 0.043 5.237 5.735 make_images 4110 14.4 0.885 0.936 5.051 5.548 qs_ot_get_p 110 10.4 0.001 0.001 5.511 5.537 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.629 5.431 apply_single 110 13.6 0.000 0.000 4.629 5.431 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.730 5.292 cp_fm_cholesky_invert 11 10.9 5.245 5.250 5.245 5.250 pw_transfer 1331 11.6 0.076 0.076 5.126 5.129 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 5.008 5.011 ot_diis_step 99 11.5 0.015 0.015 4.444 4.444 fft_wrap_pw1pw2_140 451 13.1 1.339 1.343 4.373 4.379 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.999 4.007 multiply_cannon_sync_h2d 8220 15.4 3.947 3.957 3.947 3.957 density_rs2pw 110 9.6 0.004 0.005 3.774 3.804 qs_energies_init_hamiltonians 11 5.9 0.016 0.028 3.727 3.743 grid_integrate_task_list 110 12.3 3.666 3.716 3.666 3.716 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.132 3.622 hybrid_alltoall_any 4261 16.3 0.257 0.553 2.859 3.577 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.562 3.562 make_images_data 4110 15.4 0.041 0.044 2.871 3.490 wfi_extrapolate 11 7.9 0.001 0.001 3.335 3.335 calculate_dm_sparse 110 9.5 0.001 0.001 3.109 3.131 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.980 2.981 cp_fm_diag_elpa_base 48 14.0 2.431 2.640 2.979 2.979 fft3d_ps 1111 14.6 1.300 1.309 2.937 2.948 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.940 2.941 grid_collocate_task_list 110 9.6 2.637 2.663 2.637 2.663 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.456 2.465 potential_pw2rs 110 12.3 0.021 0.021 2.452 2.454 calculate_first_density_matrix 1 7.0 0.000 0.000 2.398 2.399 rs_pw_transfer 902 11.9 0.010 0.011 2.333 2.359 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.337 2.349 qs_env_update_s_mstruct 11 6.9 0.004 0.007 2.218 2.287 jit_kernel_multiply 10 15.5 1.909 2.229 1.909 2.229 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.096 2.179 cp_fm_cholesky_decompose 22 10.9 2.052 2.070 2.052 2.070 mp_alltoall_d11v 2046 13.8 1.920 2.009 1.920 2.009 qs_create_task_list 11 7.9 0.000 0.000 1.893 1.939 generate_qs_task_list 11 8.9 0.733 0.786 1.893 1.939 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.928 1.930 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.736 1.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.381000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1209.818182, yerr=59.382915 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 631.328768E+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 4020 57511. MP_Allreduce 11049 800. MP_Sync 87 MP_Alltoall 2226 2385909. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.052 212.908 212.909 qs_mol_dyn_low 1 2.0 0.003 0.003 212.426 212.436 qs_forces 11 3.9 0.007 0.009 210.266 210.267 qs_energies 11 4.9 0.001 0.002 204.645 204.662 scf_env_do_scf 11 5.9 0.001 0.001 187.043 187.047 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 166.086 166.088 dbcsr_multiply_generic 2507 12.6 0.178 0.182 126.022 126.978 velocity_verlet 10 3.0 0.001 0.001 126.782 126.805 qs_scf_new_mos 117 7.6 0.001 0.001 125.644 125.896 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.643 125.895 ot_scf_mini 117 9.6 0.003 0.003 119.020 119.233 multiply_cannon 2507 13.6 0.239 0.247 102.385 104.774 multiply_cannon_loop 2507 14.6 2.071 2.120 100.096 102.459 ot_mini 117 10.6 0.001 0.001 66.706 66.900 multiply_cannon_multrec 60168 15.6 33.517 36.065 42.520 45.216 qs_ot_get_derivative 117 11.6 0.001 0.001 41.666 41.862 rebuild_ks_matrix 128 8.3 0.001 0.001 33.951 34.292 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 33.950 34.292 mp_waitall_1 267128 16.5 28.588 31.473 28.588 31.473 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.502 30.813 qs_ot_get_p 128 10.4 0.001 0.001 30.317 30.532 multiply_cannon_sync_h2d 60168 15.6 27.452 29.502 27.452 29.502 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.470 25.080 apply_single 128 13.6 0.001 0.001 24.470 25.080 ot_diis_step 117 11.6 0.008 0.008 24.774 24.776 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.596 23.628 cp_dbcsr_syevd 83 12.4 0.005 0.005 21.163 21.164 init_scf_loop 11 6.9 0.000 0.001 20.884 20.885 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.700 19.844 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.142 18.179 cp_fm_diag_elpa_base 83 14.4 18.064 18.106 18.138 18.176 multiply_cannon_metrocomm3 60168 15.6 0.113 0.117 15.809 17.705 prepare_preconditioner 11 7.9 0.000 0.000 16.219 16.255 make_preconditioner 11 8.9 0.000 0.000 16.219 16.255 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.450 15.616 sum_up_and_integrate 128 10.3 0.090 0.108 14.433 14.450 integrate_v_rspace 128 11.3 0.004 0.005 14.343 14.361 make_m2s 5014 13.6 0.103 0.111 13.951 14.319 make_images 5014 14.6 0.402 0.420 13.771 14.149 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.935 14.054 calculate_rho_elec 128 8.7 0.046 0.065 13.934 14.053 init_scf_run 11 5.9 0.000 0.001 13.424 13.425 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.424 13.425 density_rs2pw 128 9.7 0.006 0.008 7.298 10.516 mp_sum_l 7870 13.0 8.420 9.481 8.420 9.481 cp_fm_cholesky_invert 11 10.9 9.230 9.238 9.230 9.238 rs_pw_transfer 1046 11.9 0.017 0.019 5.988 9.193 wfi_extrapolate 11 7.9 0.001 0.001 9.164 9.164 dbcsr_mm_accdrv_process 124484 16.2 3.124 3.227 8.563 9.024 calculate_dm_sparse 128 9.5 0.001 0.001 8.509 8.592 pw_transfer 1547 11.6 0.075 0.087 7.935 8.114 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.966 8.095 multiply_cannon_metrocomm1 60168 15.6 0.089 0.092 6.041 8.065 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.887 7.993 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.731 7.913 make_images_data 5014 15.6 0.066 0.071 6.882 7.789 grid_integrate_task_list 128 12.3 7.003 7.620 7.003 7.620 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.420 7.435 hybrid_alltoall_any 5200 16.5 0.290 2.252 6.023 7.225 fft_wrap_pw1pw2_140 523 13.2 1.271 1.321 6.671 6.866 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.549 6.656 mp_waitany 16020 13.9 2.635 5.853 2.635 5.853 grid_collocate_task_list 128 9.7 4.543 5.833 4.543 5.833 fft3d_ps 1291 14.7 2.145 2.776 5.500 5.807 mp_alltoall_d11v 2415 14.1 4.383 5.670 4.383 5.670 rs_pw_transfer_RS2PW_140 139 11.5 0.278 0.302 2.114 5.354 potential_pw2rs 128 12.3 0.009 0.011 4.775 4.808 cp_fm_cholesky_decompose 22 10.9 4.794 4.808 4.794 4.808 mp_sum_d 4479 12.1 3.573 4.363 3.573 4.363 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=212.909000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.545455, yerr=8.283210 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 832.409600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58363. MP_Allreduce 10978 967. MP_Sync 87 MP_Alltoall 1969 5713881. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.093 193.547 193.548 qs_mol_dyn_low 1 2.0 0.012 0.039 193.040 193.045 qs_forces 11 3.9 0.011 0.055 192.164 192.166 qs_energies 11 4.9 0.001 0.002 185.300 185.312 scf_env_do_scf 11 5.9 0.001 0.001 168.342 168.351 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 135.099 135.101 velocity_verlet 10 3.0 0.003 0.020 121.353 121.371 dbcsr_multiply_generic 2507 12.6 0.188 0.194 98.407 99.539 qs_scf_new_mos 117 7.6 0.001 0.001 94.644 95.190 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.643 95.189 ot_scf_mini 117 9.6 0.004 0.004 89.858 90.522 multiply_cannon 2507 13.6 0.479 0.537 78.382 82.927 multiply_cannon_loop 2507 14.6 1.235 1.266 75.041 77.343 ot_mini 117 10.6 0.001 0.002 50.457 51.064 mp_waitall_1 214728 16.6 25.169 40.317 25.169 40.317 multiply_cannon_multrec 30084 15.6 21.948 26.683 32.018 37.090 rebuild_ks_matrix 128 8.3 0.001 0.001 33.632 34.214 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.631 34.214 init_scf_loop 11 6.9 0.000 0.000 33.154 33.155 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.270 30.790 multiply_cannon_metrocomm3 30084 15.6 0.090 0.097 16.030 29.509 qs_ot_get_derivative 117 11.6 0.008 0.317 28.555 29.232 prepare_preconditioner 11 7.9 0.000 0.000 28.683 28.767 make_preconditioner 11 8.9 0.000 0.000 28.683 28.767 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.400 27.939 apply_preconditioner_dbcsr 128 12.6 0.000 0.006 21.981 23.105 apply_single 128 13.6 0.001 0.001 21.981 23.105 qs_ot_get_p 128 10.4 0.001 0.001 21.104 21.953 multiply_cannon_sync_h2d 30084 15.6 19.250 21.881 19.250 21.881 ot_diis_step 117 11.6 0.014 0.021 21.727 21.729 cp_fm_cholesky_invert 11 10.9 16.671 16.683 16.671 16.683 qs_ot_p2m_diag 83 11.4 0.187 0.215 16.253 16.286 make_m2s 5014 13.6 0.088 0.092 14.343 16.012 make_images 5014 14.6 1.169 1.357 14.138 15.808 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.111 15.112 sum_up_and_integrate 128 10.3 0.116 0.134 14.918 14.951 integrate_v_rspace 128 11.3 0.004 0.004 14.802 14.837 qs_rho_update_rho_low 128 7.7 0.001 0.003 14.205 14.246 calculate_rho_elec 128 8.7 0.088 0.104 14.204 14.245 init_scf_run 11 5.9 0.000 0.001 12.126 12.128 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.126 12.128 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.944 11.975 cp_fm_diag_elpa_base 83 14.4 11.683 11.808 11.938 11.970 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.947 11.395 make_images_data 5014 15.6 0.065 0.073 8.755 10.691 multiply_cannon_metrocomm4 27577 15.6 0.102 0.116 3.765 10.577 dbcsr_mm_accdrv_process 62242 16.2 4.607 5.765 9.525 10.377 mp_irecv_dv 69486 16.3 3.566 10.187 3.566 10.187 hybrid_alltoall_any 5200 16.5 0.341 1.489 7.447 10.047 density_rs2pw 128 9.7 0.006 0.007 7.546 10.006 pw_transfer 1547 11.6 0.086 0.094 8.872 8.922 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.647 8.701 wfi_extrapolate 11 7.9 0.001 0.001 8.470 8.470 rs_pw_transfer 1046 11.9 0.014 0.016 5.930 8.410 fft_wrap_pw1pw2_140 523 13.2 1.333 1.352 7.604 7.671 grid_integrate_task_list 128 12.3 7.168 7.572 7.168 7.572 cp_fm_cholesky_decompose 22 10.9 7.019 7.096 7.019 7.096 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.187 6.983 calculate_dm_sparse 128 9.5 0.001 0.001 6.649 6.809 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.414 6.506 mp_sum_l 7870 13.0 3.950 6.170 3.950 6.170 fft3d_ps 1291 14.7 2.813 2.972 5.955 5.994 grid_collocate_task_list 128 9.7 4.707 5.857 4.707 5.857 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.307 5.485 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.289 5.354 potential_pw2rs 128 12.3 0.015 0.017 5.141 5.160 mp_allgather_i34 2507 14.6 1.909 5.106 1.909 5.106 mp_waitany 11748 13.9 2.493 4.960 2.493 4.960 mp_alltoall_d11v 2415 14.1 4.157 4.787 4.157 4.787 rs_pw_transfer_RS2PW_140 139 11.5 0.350 0.374 2.075 4.524 dbcsr_complete_redistribute 395 12.7 0.769 0.888 3.497 4.395 mp_sum_d 4465 12.1 2.634 4.018 2.634 4.018 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.548000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.636364, yerr=3.082877 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/17/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 2.951357E+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 4021056 0.0% 0.0% 100.0% average stack size 0.0 0.0 1692.7 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 941.772800E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1054144 MPI messages size (bytes): total size 2.737627E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.597015E+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 285504 37421580288 131072 < size <= 4194304 666976 1004812632064 4194304 < size <= 16777216 66080 937891119088 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57635. MP_Allreduce 11104 1003. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 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 0.017 0.034 182.729 182.729 qs_mol_dyn_low 1 2.0 0.003 0.003 182.350 182.362 qs_forces 11 3.9 0.004 0.005 181.338 181.341 qs_energies 11 4.9 0.001 0.002 174.634 174.648 scf_env_do_scf 11 5.9 0.001 0.001 158.597 158.597 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 122.542 122.543 velocity_verlet 10 3.0 0.001 0.001 118.172 118.203 dbcsr_multiply_generic 2534 12.6 0.182 0.187 83.700 84.805 qs_scf_new_mos 118 7.6 0.001 0.001 82.739 83.123 qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.738 83.122 ot_scf_mini 118 9.6 0.003 0.004 78.531 78.943 multiply_cannon 2534 13.6 0.508 0.535 62.987 67.813 multiply_cannon_loop 2534 14.6 0.863 0.888 59.785 62.575 ot_mini 118 10.6 0.001 0.001 43.922 44.353 mp_waitall_1 172326 16.6 26.463 35.979 26.463 35.979 init_scf_loop 11 6.9 0.000 0.000 35.955 35.956 prepare_preconditioner 11 7.9 0.000 0.000 31.862 31.908 make_preconditioner 11 8.9 0.000 0.000 31.862 31.908 rebuild_ks_matrix 129 8.3 0.001 0.001 31.368 31.830 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 31.368 31.830 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.467 30.908 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.267 28.687 multiply_cannon_metrocomm3 20272 15.6 0.058 0.062 16.030 25.496 multiply_cannon_multrec 20272 15.6 13.462 16.606 22.345 25.443 qs_ot_get_derivative 118 11.6 0.002 0.002 23.667 24.090 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.380 21.450 apply_single 129 13.6 0.001 0.001 20.379 21.450 qs_ot_get_p 129 10.4 0.001 0.001 19.648 20.134 ot_diis_step 118 11.6 0.018 0.019 20.127 20.127 make_m2s 5068 13.6 0.080 0.083 15.431 16.376 make_images 5068 14.6 1.194 1.290 15.200 16.144 multiply_cannon_sync_h2d 20272 15.6 14.276 16.109 14.276 16.109 qs_ot_p2m_diag 84 11.4 0.268 0.275 15.296 15.309 cp_fm_cholesky_invert 11 10.9 15.021 15.030 15.021 15.030 sum_up_and_integrate 129 10.3 0.134 0.146 14.921 14.950 integrate_v_rspace 129 11.3 0.004 0.005 14.787 14.810 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.759 14.792 calculate_rho_elec 129 8.7 0.131 0.146 14.759 14.791 cp_dbcsr_syevd 84 12.4 0.006 0.006 14.242 14.243 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.096 11.111 cp_fm_diag_elpa_base 84 14.4 10.669 10.850 11.092 11.108 make_images_data 5068 15.6 0.060 0.067 9.676 11.088 init_scf_run 11 5.9 0.000 0.001 11.017 11.017 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.017 11.017 hybrid_alltoall_any 5255 16.5 0.437 2.006 8.374 10.163 density_rs2pw 129 9.7 0.006 0.006 7.556 9.682 multiply_cannon_metrocomm4 17738 15.6 0.062 0.072 3.518 9.652 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.275 9.594 mp_irecv_dv 50739 16.2 3.396 9.401 3.396 9.401 pw_transfer 1559 11.6 0.087 0.104 9.129 9.229 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.903 9.008 dbcsr_mm_accdrv_process 41886 16.2 4.451 5.476 8.342 8.531 fft_wrap_pw1pw2_140 527 13.2 1.426 1.448 7.845 7.960 grid_integrate_task_list 129 12.3 7.305 7.790 7.305 7.790 wfi_extrapolate 11 7.9 0.001 0.001 7.666 7.667 rs_pw_transfer 1054 12.0 0.014 0.014 5.512 7.650 cp_fm_cholesky_decompose 22 10.9 7.571 7.585 7.571 7.585 cp_fm_upper_to_full 106 14.8 5.857 7.363 5.857 7.363 dbcsr_complete_redistribute 397 12.7 1.179 1.215 4.625 6.446 fft3d_ps 1301 14.7 2.765 2.984 5.998 6.086 calculate_dm_sparse 129 9.5 0.001 0.001 5.873 5.989 grid_collocate_task_list 129 9.7 4.932 5.852 4.932 5.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.643 5.649 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.772 5.547 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.390 5.210 mp_alltoall_d11v 2429 14.1 4.449 5.150 4.449 5.150 mp_allgather_i34 2534 14.6 1.708 5.019 1.708 5.019 mp_sum_l 7951 13.1 3.448 4.948 3.448 4.948 potential_pw2rs 129 12.3 0.020 0.023 4.908 4.927 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.682 4.803 mp_waitany 11836 13.9 2.444 4.645 2.444 4.645 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.151 4.193 rs_pw_transfer_RS2PW_140 140 11.5 0.334 0.355 1.968 4.103 transfer_fm_to_dbcsr 11 9.9 0.020 0.027 2.376 4.089 mp_alltoall_i22 720 14.1 1.962 3.845 1.962 3.845 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.741 3.742 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=182.729000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=892.181818, yerr=7.767276 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/18/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 4.387242E+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 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.159492E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+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 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669921808880 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57632. MP_Allreduce 11104 1087. MP_Sync 88 MP_Alltoall 1724 12509632. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.029 192.622 192.623 qs_mol_dyn_low 1 2.0 0.003 0.003 192.184 192.196 qs_forces 11 3.9 0.004 0.004 191.809 191.814 qs_energies 11 4.9 0.001 0.002 184.594 184.600 scf_env_do_scf 11 5.9 0.001 0.001 167.206 167.214 velocity_verlet 10 3.0 0.001 0.001 127.456 127.471 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.071 120.073 qs_scf_new_mos 118 7.6 0.001 0.001 81.639 81.935 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.638 81.934 dbcsr_multiply_generic 2529 12.6 0.188 0.194 80.839 81.671 ot_scf_mini 118 9.6 0.003 0.003 77.017 77.352 multiply_cannon 2529 13.6 0.571 0.605 55.855 58.929 multiply_cannon_loop 2529 14.6 1.183 1.214 52.025 53.991 init_scf_loop 11 6.9 0.000 0.000 47.013 47.014 ot_mini 118 10.6 0.001 0.001 43.154 43.481 prepare_preconditioner 11 7.9 0.000 0.000 42.884 42.923 make_preconditioner 11 8.9 0.000 0.000 42.884 42.923 make_full_inverse_cholesky 11 9.9 0.012 0.024 36.528 41.538 multiply_cannon_multrec 30348 15.6 14.308 20.064 26.779 31.979 rebuild_ks_matrix 129 8.3 0.001 0.001 30.365 30.644 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 30.364 30.644 mp_waitall_1 149172 16.7 17.570 27.794 17.570 27.794 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.416 27.658 qs_ot_get_derivative 118 11.6 0.002 0.002 23.272 23.615 make_m2s 5058 13.6 0.095 0.098 20.606 21.721 make_images 5058 14.6 1.969 2.287 20.299 21.414 qs_ot_get_p 129 10.4 0.001 0.001 19.964 20.303 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.300 19.954 apply_single 129 13.6 0.001 0.001 19.300 19.954 ot_diis_step 118 11.6 0.018 0.019 19.758 19.760 cp_fm_upper_to_full 106 14.8 11.487 16.883 11.487 16.883 cp_fm_cholesky_invert 11 10.9 16.523 16.533 16.523 16.533 qs_ot_p2m_diag 84 11.4 0.347 0.394 15.834 15.887 multiply_cannon_metrocomm3 30348 15.6 0.048 0.051 6.477 15.122 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.066 15.104 calculate_rho_elec 129 8.7 0.174 0.191 15.066 15.104 sum_up_and_integrate 129 10.3 0.141 0.153 15.038 15.061 integrate_v_rspace 129 11.3 0.004 0.004 14.896 14.924 cp_dbcsr_syevd 84 12.4 0.005 0.006 14.527 14.530 make_images_data 5058 15.6 0.063 0.067 11.097 13.147 dbcsr_complete_redistribute 397 12.7 1.506 1.627 8.998 12.732 dbcsr_mm_accdrv_process 62780 16.2 7.705 8.556 12.040 12.620 multiply_cannon_sync_h2d 30348 15.6 11.803 12.568 11.803 12.568 hybrid_alltoall_any 5245 16.5 0.531 2.223 9.945 12.216 init_scf_run 11 5.9 0.000 0.001 11.377 11.379 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.377 11.378 cp_fm_diag_elpa 84 13.4 0.000 0.001 11.344 11.355 cp_fm_diag_elpa_base 84 14.4 10.369 10.699 11.338 11.347 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.595 11.318 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.333 9.989 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.599 9.861 pw_transfer 1559 11.6 0.088 0.102 9.384 9.455 mp_alltoall_i22 720 14.1 5.582 9.254 5.582 9.254 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.154 9.231 density_rs2pw 129 9.7 0.006 0.006 7.241 8.767 fft_wrap_pw1pw2_140 527 13.2 1.572 1.604 8.115 8.205 grid_integrate_task_list 129 12.3 7.515 7.979 7.515 7.979 cp_fm_cholesky_decompose 22 10.9 7.825 7.929 7.825 7.929 wfi_extrapolate 11 7.9 0.001 0.001 7.789 7.789 multiply_cannon_metrocomm4 25290 15.6 0.079 0.091 2.779 7.264 mp_irecv_dv 76751 16.2 2.632 6.996 2.632 6.996 rs_pw_transfer 1054 12.0 0.013 0.015 4.924 6.500 calculate_dm_sparse 129 9.5 0.001 0.001 6.399 6.470 mp_alltoall_d11v 2429 14.1 5.235 6.234 5.235 6.234 fft3d_ps 1301 14.7 2.867 2.930 6.056 6.117 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.778 5.849 grid_collocate_task_list 129 9.7 5.108 5.794 5.108 5.794 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.684 4.766 potential_pw2rs 129 12.3 0.024 0.024 4.729 4.740 qs_energies_init_hamiltonians 11 5.9 0.010 0.016 4.540 4.547 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.340 4.419 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.255 4.309 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.623000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1090.090909, yerr=20.720892 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 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 92.796578E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500608 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.508807E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108623056 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58193. MP_Allreduce 11005 1175. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.096 179.357 179.364 qs_mol_dyn_low 1 2.0 0.003 0.003 178.841 178.898 qs_forces 11 3.9 0.005 0.006 178.234 178.238 qs_energies 11 4.9 0.002 0.002 170.704 170.710 scf_env_do_scf 11 5.9 0.001 0.001 152.458 152.461 velocity_verlet 10 3.0 0.001 0.001 117.052 117.066 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 115.778 115.779 dbcsr_multiply_generic 2485 12.5 0.180 0.192 75.274 75.720 qs_scf_new_mos 116 7.6 0.001 0.001 75.560 75.670 qs_scf_loop_do_ot 116 8.6 0.001 0.001 75.559 75.669 ot_scf_mini 116 9.6 0.003 0.004 71.140 71.262 multiply_cannon 2485 13.5 0.576 0.618 54.995 59.190 multiply_cannon_loop 2485 14.5 0.438 0.450 50.326 51.224 ot_mini 116 10.6 0.001 0.001 40.063 40.190 init_scf_loop 11 6.9 0.000 0.000 36.531 36.532 mp_waitall_1 124680 16.7 26.630 34.255 26.630 34.255 prepare_preconditioner 11 7.9 0.000 0.000 32.540 32.564 make_preconditioner 11 8.9 0.000 0.000 32.540 32.564 make_full_inverse_cholesky 11 9.9 0.017 0.028 30.456 30.709 rebuild_ks_matrix 127 8.3 0.001 0.001 29.896 30.012 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.896 30.011 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.162 27.268 multiply_cannon_multrec 9940 15.5 10.333 14.941 18.097 22.709 qs_ot_get_derivative 116 11.6 0.002 0.002 20.056 20.177 ot_diis_step 116 11.6 0.019 0.020 19.936 19.937 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.523 19.875 apply_single 127 13.6 0.001 0.001 19.523 19.874 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.645 19.738 make_m2s 4970 13.5 0.067 0.071 16.589 19.038 make_images 4970 14.5 2.297 2.761 16.287 18.731 cp_fm_cholesky_invert 11 10.9 18.710 18.717 18.710 18.717 qs_ot_get_p 127 10.4 0.001 0.001 18.098 18.228 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.368 15.399 calculate_rho_elec 127 8.7 0.254 0.265 15.367 15.398 sum_up_and_integrate 127 10.3 0.180 0.189 15.038 15.093 integrate_v_rspace 127 11.3 0.004 0.004 14.858 14.921 qs_ot_p2m_diag 82 11.4 0.489 0.495 14.243 14.258 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.104 13.105 make_images_data 4970 15.5 0.051 0.059 10.162 12.674 hybrid_alltoall_any 5155 16.4 0.837 3.784 9.921 12.361 multiply_cannon_sync_h2d 9940 15.5 11.414 12.143 11.414 12.143 init_scf_run 11 5.9 0.000 0.001 11.379 11.380 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.379 11.379 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.077 10.089 cp_fm_diag_elpa_base 82 14.4 9.840 9.912 10.074 10.085 pw_transfer 1535 11.6 0.086 0.096 9.525 9.552 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.302 9.334 cp_fm_cholesky_decompose 22 10.9 8.184 8.330 8.184 8.330 fft_wrap_pw1pw2_140 519 13.2 1.901 1.935 8.201 8.238 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.056 8.143 grid_integrate_task_list 127 12.3 7.699 8.078 7.699 8.078 dbcsr_mm_accdrv_process 20590 16.1 2.603 3.311 7.398 8.061 density_rs2pw 127 9.7 0.006 0.006 6.948 7.823 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.513 7.697 wfi_extrapolate 11 7.9 0.001 0.001 7.653 7.653 mp_allgather_i34 2485 14.5 2.883 7.293 2.883 7.293 calculate_dm_sparse 127 9.5 0.001 0.001 6.160 6.256 grid_collocate_task_list 127 9.7 5.354 6.019 5.354 6.019 mp_alltoall_d11v 2401 14.1 5.078 5.903 5.078 5.903 fft3d_ps 1281 14.7 2.747 2.826 5.804 5.853 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.664 5.674 dbcsr_complete_redistribute 393 12.7 2.124 2.176 5.140 5.557 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.318 5.318 multiply_cannon_metrocomm4 7455 15.5 0.023 0.027 1.844 5.252 mp_irecv_dv 28618 15.9 1.810 5.166 1.810 5.166 rs_pw_transfer 1038 11.9 0.012 0.013 4.252 5.152 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.548 4.580 potential_pw2rs 127 12.3 0.026 0.026 4.515 4.530 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.558 3.835 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.748 3.789 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.586 3.713 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.632 3.646 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.333 3.625 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.561 3.597 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=179.364000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1410.727273, yerr=45.643064 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430451062784 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986258751488 0.0% 0.0% 100.0% flops 32 x 32 x 32 1986422374400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1991997444096 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 11613050155008 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239170400256 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239170400256 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 94.256601E+12 0.0% 0.0% 100.0% flops max/rank 11.789007E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806737984 0.0% 0.0% 100.0% number of processed stacks 1984336 0.0% 0.0% 100.0% average stack size 0.0 0.0 3430.2 marketing flops 145.674553E+12 ------------------------------------------------------------------------------- # multiplications 2540 max memory usage/rank 3.125690E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101600 MPI messages size (bytes): total size 1.145338E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.273011E+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 46088 35802578944 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592076688 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4035 58676. MP_Allreduce 11084 1511. MP_Sync 88 MP_Alltoall 1724 36993678. 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 0.024 0.040 321.554 321.555 qs_mol_dyn_low 1 2.0 0.003 0.003 320.987 320.999 qs_forces 11 3.9 0.004 0.005 319.804 319.807 qs_energies 11 4.9 0.002 0.002 310.326 310.330 scf_env_do_scf 11 5.9 0.001 0.001 286.641 286.653 velocity_verlet 10 3.0 0.001 0.001 230.964 231.108 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 154.572 154.574 init_scf_loop 11 6.9 0.000 0.000 131.804 131.805 prepare_preconditioner 11 7.9 0.000 0.000 126.508 126.548 make_preconditioner 11 8.9 0.000 0.000 126.508 126.548 make_full_inverse_cholesky 11 9.9 0.036 0.039 101.870 123.492 qs_scf_new_mos 118 7.6 0.001 0.001 101.171 101.370 qs_scf_loop_do_ot 118 8.6 0.001 0.001 101.170 101.369 ot_scf_mini 118 9.6 0.004 0.004 96.111 96.243 dbcsr_multiply_generic 2540 12.6 0.217 0.229 89.510 90.718 cp_fm_upper_to_full 106 14.8 53.343 76.819 53.343 76.819 multiply_cannon 2540 13.6 0.725 0.804 61.719 63.165 multiply_cannon_loop 2540 14.6 0.474 0.484 57.282 60.268 ot_mini 118 10.6 0.001 0.001 49.209 49.385 dbcsr_complete_redistribute 397 12.7 4.004 4.044 30.633 43.839 rebuild_ks_matrix 129 8.3 0.001 0.001 40.173 40.424 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 40.172 40.423 copy_fm_to_dbcsr 210 11.7 0.002 0.002 27.066 40.257 mp_waitall_1 105020 16.8 31.969 38.366 31.969 38.366 cp_fm_cholesky_invert 11 10.9 37.967 37.978 37.967 37.978 transfer_fm_to_dbcsr 11 9.9 0.029 0.034 24.591 37.610 qs_ks_update_qs_env 129 7.6 0.001 0.001 37.078 37.291 mp_alltoall_i22 720 14.1 22.363 35.796 22.363 35.796 qs_ot_get_p 129 10.4 0.001 0.001 30.638 30.798 qs_ot_get_derivative 118 11.6 0.002 0.002 27.347 27.483 qs_ot_p2m_diag 84 11.4 0.889 0.896 25.931 25.989 cp_dbcsr_syevd 84 12.4 0.006 0.006 24.002 24.007 multiply_cannon_metrocomm3 10160 15.6 0.023 0.025 20.716 23.537 make_m2s 5080 13.6 0.077 0.079 21.819 23.466 make_images 5080 14.6 3.800 3.926 21.337 22.989 ot_diis_step 118 11.6 0.022 0.023 21.791 21.791 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.746 21.756 calculate_rho_elec 129 8.7 0.485 0.485 21.746 21.756 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.952 21.542 apply_single 129 13.6 0.001 0.001 20.951 21.541 sum_up_and_integrate 129 10.3 0.324 0.325 20.727 20.807 integrate_v_rspace 129 11.3 0.004 0.004 20.403 20.482 cp_fm_diag_elpa 84 13.4 0.000 0.000 20.369 20.370 cp_fm_diag_elpa_base 84 14.4 15.901 17.542 20.364 20.365 multiply_cannon_multrec 10160 15.6 10.631 12.403 18.142 18.212 multiply_cannon_sync_h2d 10160 15.6 15.785 15.794 15.785 15.794 make_images_data 5080 15.6 0.060 0.063 12.096 14.557 hybrid_alltoall_any 5267 16.5 1.310 3.046 11.968 14.540 pw_transfer 1559 11.6 0.094 0.095 13.075 13.099 init_scf_run 11 5.9 0.000 0.001 13.074 13.075 scf_env_initial_rho_setup 11 6.9 0.000 0.000 13.074 13.075 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 12.837 12.860 fft_wrap_pw1pw2_140 527 13.2 3.094 3.109 11.307 11.333 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.871 10.993 cp_fm_cholesky_decompose 22 10.9 10.380 10.418 10.380 10.418 mp_alltoall_d11v 2429 14.1 9.324 10.361 9.324 10.361 wfi_extrapolate 11 7.9 0.001 0.001 9.904 9.905 dbcsr_mm_accdrv_process 20978 16.1 3.875 5.822 7.270 9.115 density_rs2pw 129 9.7 0.006 0.006 8.919 9.036 grid_integrate_task_list 129 12.3 8.659 8.837 8.659 8.837 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 8.460 8.462 fft3d_ps 1301 14.7 2.869 2.883 7.883 7.908 calculate_dm_sparse 129 9.5 0.001 0.001 6.932 7.026 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.583 6.664 rs_scatter_matrices 140 9.7 3.732 4.585 6.374 6.602 grid_collocate_task_list 129 9.7 6.425 6.441 6.425 6.441 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=321.555000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2814.363636, yerr=157.779635 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 1.255936E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 MP_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 0.026 0.065 85.370 85.371 qs_energies 1 2.0 0.000 0.000 84.862 84.875 ls_scf 1 3.0 0.000 0.000 83.948 83.960 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.524 72.709 multiply_cannon 111 7.7 0.018 0.020 55.852 57.038 multiply_cannon_loop 111 8.7 0.207 0.223 52.445 53.796 ls_scf_main 1 4.0 0.002 0.038 52.267 52.267 density_matrix_trs4 2 5.0 0.003 0.008 46.792 46.885 ls_scf_init_scf 1 4.0 0.000 0.001 28.552 28.554 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.326 27.381 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.233 25.254 mp_waitall_1 11031 10.9 22.425 24.790 22.425 24.790 multiply_cannon_multrec 2664 9.7 8.150 8.767 15.536 17.138 multiply_cannon_sync_h2d 2664 9.7 13.548 15.079 13.548 15.079 make_m2s 222 7.7 0.008 0.010 13.009 13.450 make_images 222 8.7 0.099 0.110 12.987 13.429 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.711 12.304 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.477 8.369 make_images_data 222 9.7 0.004 0.005 7.574 8.182 dbcsr_mm_accdrv_process 4760 10.4 0.508 0.607 7.008 7.957 hybrid_alltoall_any 227 10.6 0.216 1.829 6.499 7.815 dbcsr_mm_accdrv_process_sort 4760 11.4 6.301 7.199 6.301 7.199 calculate_norms 4752 9.8 5.518 6.166 5.518 6.166 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.982 5.122 mp_sum_l 807 5.4 3.145 4.466 3.145 4.466 make_images_sizes 222 9.7 0.000 0.000 0.736 3.622 mp_alltoall_i44 222 10.7 0.736 3.621 0.736 3.621 arnoldi_extremal 4 6.8 0.000 0.001 3.519 3.547 arnoldi_normal_ev 4 7.8 0.001 0.006 3.519 3.547 build_subspace 16 8.4 0.009 0.013 3.381 3.419 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.351 3.364 ls_scf_post 1 4.0 0.001 0.009 3.129 3.140 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.056 3.126 mp_irecv_dv 6231 10.9 2.040 3.096 2.040 3.096 ls_scf_store_result 1 5.0 0.000 0.000 2.864 2.899 dbcsr_special_finalize 555 9.7 0.005 0.006 2.346 2.825 dbcsr_merge_single_wm 555 10.7 0.461 0.584 2.338 2.816 make_images_pack 222 9.7 2.206 2.617 2.208 2.619 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.330 2.572 dbcsr_sort_data 658 11.4 2.135 2.569 2.135 2.569 dbcsr_matrix_vector_mult_local 304 10.0 2.070 2.464 2.073 2.466 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.278 2.358 buffer_matrices_ensure_size 222 8.7 1.755 2.094 1.755 2.094 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.802 1.803 rebuild_ks_matrix 3 7.3 0.000 0.000 1.793 1.794 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.793 1.794 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.371000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1127.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 2.087178E+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 0.028 0.053 92.057 92.057 qs_energies 1 2.0 0.000 0.000 91.364 91.367 ls_scf 1 3.0 0.000 0.000 90.049 90.052 dbcsr_multiply_generic 111 6.7 0.016 0.017 75.711 76.020 multiply_cannon 111 7.7 0.029 0.041 53.407 57.486 ls_scf_main 1 4.0 0.000 0.000 55.475 55.480 multiply_cannon_loop 111 8.7 0.115 0.122 50.100 53.446 density_matrix_trs4 2 5.0 0.002 0.003 49.774 49.951 ls_scf_init_scf 1 4.0 0.000 0.001 31.042 31.043 mp_waitall_1 9105 10.9 21.447 30.155 21.447 30.155 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.823 29.905 multiply_cannon_multrec 1332 9.7 13.078 16.794 22.380 27.201 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.173 27.184 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.970 20.787 make_m2s 222 7.7 0.006 0.007 15.530 16.297 make_images 222 8.7 1.581 1.962 15.500 16.269 dbcsr_mm_accdrv_process 4041 10.4 0.287 0.442 8.901 10.470 dbcsr_mm_accdrv_process_sort 4041 11.4 8.494 10.027 8.494 10.027 make_images_data 222 9.7 0.004 0.004 8.955 9.999 hybrid_alltoall_any 227 10.6 0.524 2.472 8.356 9.438 mp_sum_l 807 5.4 5.466 9.052 5.466 9.052 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.255 7.649 mp_irecv_dv 3311 11.0 3.235 7.598 3.235 7.598 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.219 7.114 calculate_norms 2376 9.8 5.989 6.769 5.989 6.769 multiply_cannon_sync_h2d 1332 9.7 4.783 5.891 4.783 5.891 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.036 5.234 arnoldi_extremal 4 6.8 0.000 0.000 4.660 4.681 arnoldi_normal_ev 4 7.8 0.001 0.004 4.660 4.681 build_subspace 16 8.4 0.014 0.021 4.411 4.414 ls_scf_post 1 4.0 0.000 0.000 3.532 3.536 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.138 3.376 ls_scf_store_result 1 5.0 0.000 0.000 3.212 3.354 dbcsr_matrix_vector_mult_local 304 10.0 2.738 3.221 2.740 3.223 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.585 2.670 mp_allgather_i34 111 8.7 0.994 2.564 0.994 2.564 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.153 2.531 make_images_pack 222 9.7 2.028 2.419 2.030 2.421 dbcsr_sort_data 436 11.2 1.834 2.042 1.834 2.042 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.927 1.929 rebuild_ks_matrix 3 7.3 0.000 0.000 1.914 1.916 qs_ks_build_kohn_sham_matrix 3 8.3 0.012 0.033 1.914 1.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.057000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1708.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 2.761290E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.058 0.103 95.193 95.193 qs_energies 1 2.0 0.000 0.000 94.546 94.549 ls_scf 1 3.0 0.000 0.000 93.145 93.148 dbcsr_multiply_generic 111 6.7 0.016 0.020 77.778 78.058 ls_scf_main 1 4.0 0.000 0.000 58.351 58.355 multiply_cannon 111 7.7 0.040 0.085 53.291 57.375 multiply_cannon_loop 111 8.7 0.099 0.108 49.795 54.077 density_matrix_trs4 2 5.0 0.002 0.003 52.363 52.522 mp_waitall_1 7281 11.0 24.522 34.741 24.522 34.741 ls_scf_init_scf 1 4.0 0.000 0.001 31.265 31.268 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.976 30.077 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.578 27.586 multiply_cannon_multrec 888 9.7 12.507 15.268 21.120 24.443 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.622 23.789 make_m2s 222 7.7 0.006 0.007 17.246 18.479 make_images 222 8.7 1.973 2.307 17.207 18.436 hybrid_alltoall_any 227 10.6 0.621 2.861 9.570 10.980 make_images_data 222 9.7 0.003 0.004 9.912 10.937 mp_sum_l 807 5.4 5.695 9.646 5.695 9.646 dbcsr_mm_accdrv_process 3754 10.4 0.265 0.569 8.160 9.577 dbcsr_mm_accdrv_process_sort 3754 11.4 7.771 9.008 7.771 9.008 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.503 7.703 multiply_cannon_sync_h2d 888 9.7 6.070 7.466 6.070 7.466 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.461 7.161 mp_irecv_dv 2335 11.1 2.446 7.124 2.446 7.124 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.612 6.622 arnoldi_extremal 4 6.8 0.000 0.000 5.101 5.113 arnoldi_normal_ev 4 7.8 0.001 0.005 5.101 5.113 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.919 5.083 build_subspace 16 8.4 0.014 0.020 4.799 4.810 calculate_norms 1584 9.8 4.258 4.623 4.258 4.623 mp_allgather_i34 111 8.7 1.342 3.840 1.342 3.840 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.436 3.768 dbcsr_matrix_vector_mult_local 304 10.0 3.013 3.589 3.015 3.591 ls_scf_post 1 4.0 0.000 0.000 3.529 3.533 ls_scf_store_result 1 5.0 0.000 0.000 3.264 3.357 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.840 2.951 dbcsr_sort_data 325 11.1 1.880 2.131 1.880 2.131 make_images_pack 222 9.7 1.809 2.074 1.812 2.076 make_images_sizes 222 9.7 0.000 0.000 1.017 2.074 mp_alltoall_i44 222 10.7 1.016 2.073 1.016 2.073 dbcsr_data_release 9322 10.9 1.291 2.006 1.291 2.006 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.989 1.991 rebuild_ks_matrix 3 7.3 0.000 0.000 1.971 1.973 qs_ks_build_kohn_sham_matrix 3 8.3 0.030 0.042 1.971 1.973 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.193000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2147.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 3.320738E+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 0.043 0.090 98.019 98.020 qs_energies 1 2.0 0.000 0.000 97.161 97.166 ls_scf 1 3.0 0.000 0.001 95.479 95.486 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.556 78.813 ls_scf_main 1 4.0 0.013 0.066 58.788 58.789 multiply_cannon 111 7.7 0.057 0.134 51.657 56.611 density_matrix_trs4 2 5.0 0.005 0.022 52.644 52.783 multiply_cannon_loop 111 8.7 0.114 0.125 46.590 49.593 ls_scf_init_scf 1 4.0 0.001 0.001 33.476 33.477 ls_scf_init_matrix_S 1 5.0 0.000 0.002 31.731 31.795 mp_waitall_1 6369 11.0 22.693 29.658 22.693 29.658 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.230 29.241 multiply_cannon_multrec 1332 9.7 14.213 17.432 22.169 24.969 make_m2s 222 7.7 0.006 0.008 21.162 22.681 make_images 222 8.7 3.137 3.585 21.112 22.633 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.127 17.607 make_images_data 222 9.7 0.004 0.004 11.841 13.444 hybrid_alltoall_any 227 10.6 0.798 3.751 11.189 13.015 dbcsr_mm_accdrv_process 3641 10.4 0.230 0.555 7.601 9.098 dbcsr_mm_accdrv_process_sort 3641 11.4 7.202 8.685 7.202 8.685 mp_sum_l 807 5.4 4.167 7.559 4.167 7.559 multiply_cannon_sync_h2d 1332 9.7 5.510 6.296 5.510 6.296 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.069 5.958 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.223 5.916 mp_irecv_dv 3229 10.9 2.045 5.873 2.045 5.873 arnoldi_extremal 4 6.8 0.000 0.000 5.283 5.302 arnoldi_normal_ev 4 7.8 0.001 0.005 5.283 5.302 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.542 5.221 build_subspace 16 8.4 0.014 0.021 4.941 4.947 mp_allgather_i34 111 8.7 2.187 4.784 2.187 4.784 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.560 4.692 calculate_norms 2376 9.8 4.200 4.556 4.200 4.556 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.615 3.878 dbcsr_matrix_vector_mult_local 304 10.0 3.175 3.669 3.177 3.671 dbcsr_sort_data 658 11.4 3.122 3.480 3.122 3.480 dbcsr_special_finalize 555 9.7 0.006 0.007 2.864 3.229 ls_scf_post 1 4.0 0.000 0.001 3.215 3.221 dbcsr_merge_single_wm 555 10.7 0.532 0.660 2.855 3.220 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.007 3.069 ls_scf_store_result 1 5.0 0.000 0.000 2.961 3.019 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.455 2.457 rebuild_ks_matrix 3 7.3 0.000 0.000 2.431 2.433 qs_ks_build_kohn_sham_matrix 3 8.3 0.322 0.384 2.431 2.433 dbcsr_data_release 10477 10.7 1.578 2.401 1.578 2.401 dbcsr_finalize 304 7.8 0.049 0.061 1.802 1.984 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.020000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2711.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 4.717908E+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 0.083 0.107 99.571 99.571 qs_energies 1 2.0 0.000 0.000 98.682 98.688 ls_scf 1 3.0 0.000 0.000 96.735 96.745 dbcsr_multiply_generic 111 6.7 0.018 0.019 78.127 78.314 ls_scf_main 1 4.0 0.000 0.000 61.925 61.926 multiply_cannon 111 7.7 0.094 0.136 55.376 60.601 density_matrix_trs4 2 5.0 0.002 0.003 54.757 54.836 multiply_cannon_loop 111 8.7 0.069 0.077 50.848 52.291 mp_waitall_1 5436 11.0 26.356 32.380 26.356 32.380 ls_scf_init_scf 1 4.0 0.000 0.001 31.173 31.178 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.919 29.953 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.760 27.769 multiply_cannon_multrec 444 9.7 13.957 16.493 21.072 24.169 make_m2s 222 7.7 0.004 0.005 17.842 20.356 make_images 222 8.7 3.719 4.409 17.780 20.296 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.044 15.325 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.972 14.636 make_images_data 222 9.7 0.003 0.004 10.138 12.512 hybrid_alltoall_any 227 10.6 0.788 3.765 9.787 12.338 multiply_cannon_sync_h2d 444 9.7 6.537 8.783 6.537 8.783 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.343 6.819 7.948 dbcsr_mm_accdrv_process_sort 3003 11.4 6.505 7.606 6.505 7.606 mp_allgather_i34 111 8.7 2.753 6.966 2.753 6.966 arnoldi_extremal 4 6.8 0.000 0.000 5.844 5.857 arnoldi_normal_ev 4 7.8 0.001 0.005 5.844 5.857 mp_sum_l 807 5.4 2.993 5.685 2.993 5.685 build_subspace 16 8.4 0.015 0.020 5.454 5.462 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.649 4.793 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.166 4.388 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.028 4.313 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.662 4.288 mp_irecv_dv 1241 11.2 1.645 4.272 1.645 4.272 dbcsr_matrix_vector_mult_local 304 10.0 3.671 4.157 3.673 4.159 make_images_sizes 222 9.7 0.000 0.000 1.065 3.674 mp_alltoall_i44 222 10.7 1.065 3.674 1.065 3.674 calculate_norms 792 9.8 3.528 3.654 3.528 3.654 ls_scf_post 1 4.0 0.000 0.000 3.637 3.641 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.543 3.623 ls_scf_store_result 1 5.0 0.000 0.000 3.421 3.462 dbcsr_finalize 304 7.8 0.062 0.078 2.198 2.293 dbcsr_merge_all 275 8.9 0.472 0.525 2.048 2.132 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.085 2.086 rebuild_ks_matrix 3 7.3 0.000 0.000 2.053 2.054 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 2.053 2.054 dbcsr_data_release 10123 10.8 1.316 1.997 1.316 1.997 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.571000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3681.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_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 8.842346E+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 0.095 0.122 114.334 114.334 qs_energies 1 2.0 0.000 0.000 112.658 112.668 ls_scf 1 3.0 0.000 0.000 109.715 109.726 dbcsr_multiply_generic 111 6.7 0.025 0.028 82.752 82.845 ls_scf_main 1 4.0 0.000 0.000 66.181 66.183 density_matrix_trs4 2 5.0 0.002 0.003 56.930 56.992 multiply_cannon 111 7.7 0.138 0.214 54.988 56.517 multiply_cannon_loop 111 8.7 0.068 0.071 51.611 52.808 ls_scf_init_scf 1 4.0 0.001 0.001 39.738 39.739 ls_scf_init_matrix_S 1 5.0 0.000 0.000 37.760 37.771 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 34.930 34.939 mp_waitall_1 4527 11.1 23.216 27.977 23.216 27.977 make_m2s 222 7.7 0.005 0.005 24.051 24.954 make_images 222 8.7 4.602 5.006 23.945 24.845 multiply_cannon_multrec 444 9.7 17.815 18.577 22.527 23.147 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.284 16.589 hybrid_alltoall_any 227 10.6 1.664 3.634 13.110 15.986 make_images_data 222 9.7 0.003 0.004 13.284 15.620 multiply_cannon_sync_h2d 444 9.7 8.849 8.898 8.849 8.898 arnoldi_extremal 4 6.8 0.000 0.000 7.361 7.371 arnoldi_normal_ev 4 7.8 0.002 0.008 7.361 7.371 build_subspace 16 8.4 0.026 0.036 6.803 6.814 compute_matrix_preconditioner 1 6.0 0.002 0.002 5.738 5.745 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.428 5.589 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.049 5.288 dbcsr_matrix_vector_mult_local 304 10.0 4.966 5.281 4.969 5.284 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.186 5.279 acc_transpose_blocks 444 9.7 0.002 0.002 4.458 5.085 acc_transpose_blocks_kernels 444 10.7 0.005 0.005 4.423 5.049 jit_kernel_transpose 1 13.0 4.418 5.045 4.418 5.045 dbcsr_mm_accdrv_process 1814 10.4 0.301 0.444 4.545 4.720 dbcsr_mm_accdrv_process_sort 1814 11.4 4.183 4.325 4.183 4.325 ls_scf_post 1 4.0 0.000 0.000 3.795 3.806 make_images_sizes 222 9.7 0.000 0.000 1.429 3.462 mp_alltoall_i44 222 10.7 1.429 3.462 1.429 3.462 ls_scf_store_result 1 5.0 0.000 0.000 3.442 3.458 calculate_norms 792 9.8 3.239 3.275 3.239 3.275 mp_allgather_i34 111 8.7 1.016 3.141 1.016 3.141 dbcsr_finalize 304 7.8 0.082 0.089 3.077 3.119 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.912 2.914 dbcsr_merge_all 275 8.9 0.891 0.916 2.862 2.909 dbcsr_complete_redistribute 5 7.6 1.433 1.475 2.745 2.900 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.890 2.891 dbcsr_data_release 12724 10.6 2.315 2.846 2.315 2.846 rebuild_ks_matrix 3 7.3 0.000 0.000 2.823 2.825 qs_ks_build_kohn_sham_matrix 3 8.3 0.018 0.021 2.823 2.825 matrix_ls_to_qs 2 6.0 0.000 0.000 2.406 2.575 dbcsr_sort_data 325 11.1 2.447 2.510 2.447 2.510 dbcsr_new_transposed 4 7.5 0.243 0.251 2.320 2.341 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=114.334000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6853.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cdd1f471827113d909df2ed3821d2ca6a431fa7c_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 586.657792E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 3454652. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.138 254.196 254.197 qs_mol_dyn_low 1 2.0 0.007 0.123 253.093 253.114 qs_forces 5 3.8 0.007 0.150 252.434 252.439 qs_energies 5 4.8 0.003 0.064 249.175 249.205 scf_env_do_scf 5 5.8 0.001 0.009 230.445 230.448 scf_env_do_scf_inner_loop 105 6.6 0.002 0.014 200.221 200.223 qs_scf_new_mos 105 7.6 0.000 0.001 153.285 153.500 qs_scf_loop_do_ot 105 8.6 0.001 0.001 153.284 153.500 ot_scf_mini 105 9.6 0.003 0.004 143.492 143.625 dbcsr_multiply_generic 1445 12.2 0.125 0.134 135.505 135.945 multiply_cannon 1445 13.2 0.276 0.291 115.664 117.866 multiply_cannon_loop 1445 14.2 2.364 2.490 113.531 114.755 velocity_verlet 4 3.0 0.001 0.011 113.042 113.043 ot_mini 105 10.6 0.001 0.007 60.078 60.214 qs_ot_get_p 112 10.4 0.001 0.001 53.580 53.940 multiply_cannon_multrec 69360 15.2 31.762 37.634 39.873 46.201 mp_waitall_1 488190 16.1 34.935 43.067 34.935 43.067 qs_ot_p2m_diag 40 11.0 0.020 0.030 42.249 42.340 cp_dbcsr_syevd 40 12.0 0.002 0.002 39.020 39.022 qs_ot_get_derivative 55 11.6 0.001 0.026 38.424 38.552 multiply_cannon_sync_h2d 69360 15.2 30.825 35.443 30.825 35.443 multiply_cannon_metrocomm3 69360 15.2 0.195 0.204 24.376 33.540 cp_fm_syevd 40 13.0 0.000 0.000 33.290 33.435 rebuild_ks_matrix 110 8.4 0.000 0.000 31.764 31.926 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.018 31.764 31.926 init_scf_loop 7 6.6 0.000 0.007 30.181 30.183 qs_ks_update_qs_env 112 7.6 0.001 0.001 29.250 29.403 cp_fm_redistribute_end 40 14.0 14.120 28.162 14.127 28.166 cp_fm_syevd_base 40 14.0 14.019 28.061 14.019 28.061 prepare_preconditioner 7 7.6 0.000 0.000 24.660 24.691 make_preconditioner 7 8.6 0.001 0.067 24.660 24.691 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 22.958 23.173 apply_single 62 13.6 0.000 0.000 22.958 23.173 qs_rho_update_rho_low 110 7.6 0.001 0.011 21.310 21.621 calculate_rho_elec 110 8.6 0.030 0.034 21.310 21.620 ot_new_cg_direction 55 11.6 0.001 0.002 20.949 20.950 rs_pw_transfer 690 11.5 0.011 0.013 16.811 18.000 make_full_inverse_cholesky 7 9.6 0.000 0.000 17.010 17.084 density_rs2pw 110 9.6 0.006 0.007 15.108 16.282 init_scf_run 5 5.8 0.000 0.001 15.220 15.221 scf_env_initial_rho_setup 5 6.8 0.000 0.015 15.220 15.221 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.575 14.732 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.893 14.008 pw_transfer 1645 12.4 0.083 0.108 12.915 13.313 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 12.772 13.175 mp_sum_l 4684 12.4 11.827 12.477 11.827 12.477 cp_fm_cholesky_invert 7 10.6 11.570 11.580 11.570 11.580 calculate_dm_sparse 110 9.5 0.000 0.001 11.435 11.571 fft_wrap_pw1pw2_240 915 15.0 1.195 1.282 10.680 10.944 qs_vxc_create 110 10.4 0.002 0.022 10.856 10.907 sum_up_and_integrate 60 10.3 0.028 0.032 10.879 10.890 integrate_v_rspace 60 11.3 0.002 0.003 10.851 10.863 check_diag 80 13.5 8.588 8.859 10.293 10.440 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.193 10.265 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 10.017 10.034 calculate_first_density_matrix 1 7.0 0.000 0.003 9.932 9.961 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.559 9.630 acc_transpose_blocks 69360 15.2 0.354 0.376 9.078 9.422 fft3d_pb 915 16.0 2.373 2.660 8.741 9.210 dbcsr_mm_accdrv_process 154766 15.8 3.998 4.148 7.981 8.816 multiply_cannon_metrocomm1 69360 15.2 0.092 0.098 4.221 8.277 make_m2s 2890 13.2 0.075 0.082 7.583 8.128 make_images 2890 14.2 0.242 0.259 7.481 8.028 xc_rho_set_and_dset_create 110 12.4 0.078 0.230 7.587 7.848 acc_transpose_blocks_kernels 69360 16.2 0.856 0.901 7.200 7.464 xc_vxc_pw_create 60 11.3 0.039 0.067 7.371 7.422 make_full_single_inverse 7 9.6 0.001 0.002 7.345 7.377 potential_pw2rs 60 12.3 0.003 0.003 6.837 6.902 xc_pw_derive 510 13.4 0.005 0.007 6.574 6.655 jit_kernel_transpose 5 15.0 6.343 6.586 6.343 6.586 mp_alltoall_z22v 2340 17.7 5.858 6.430 5.858 6.430 rs_pw_transfer_RS2PW_30 110 11.6 1.596 1.688 5.306 5.909 mp_waitany 7680 13.5 4.733 5.898 4.733 5.898 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=254.197000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=556.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: cdd1f471827113d909df2ed3821d2ca6a431fa7c Summary: empty Status: OK