=== 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: c5411e048c1d97964d822cc470060c619c47960d ################# 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 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SPGLIB 2.3.1, LIBGRPP 20231215, # SPFFT 1.0.6, SPLA 1.5.5 # # 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. # # Last update: 28.03.2024 # # \ 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; \ rm -rf build; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no --with-spfft --with-spla; \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 #USE_DEEPMD := 2.2.7 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 #USE_SIRIUS := 7.5.2 USE_SPFFT := 1.0.6 USE_SPGLIB := 2.3.1 USE_SPLA := 1.5.5 # Only needed for SIRIUS #LIBVDWXC_VER := 0.4.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_DEEPMD),) USE_DEEPMD := $(strip $(USE_DEEPMD)) DEEPMD_INC := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include DEEPMD_LIB := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib CFLAGS += -I$(DEEPMD_INC) DFLAGS += -D__DEEPMD LIBS += $(DEEPMD_LIB)/libdeepmd.so LIBS += $(DEEPMD_LIB)/libdeepmd_c.so LIBS += $(DEEPMD_LIB)/libdeepmd_cc.so LIBS += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so LIBS += $(DEEPMD_LIB)/libdeepmd_op.so LIBS += $(DEEPMD_LIB)/libdeepmd_op_cuda.so LIBS += $(DEEPMD_LIB)/libtensorflow_cc.so.2 LIBS += $(DEEPMD_LIB)/libtensorflow_framework.so.2 endif ifneq ($(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_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(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)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib ifeq ($(USE_ACC), yes) SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_SPFFT),) USE_SPFFT := $(strip $(USE_SPFFT)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include ifeq ($(USE_ACC), yes) SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib endif CFLAGS += -I$(SPFFT_INC) DFLAGS += -D__SPFFT LIBS += $(SPFFT_LIB)/libspfft.a endif ifneq ($(USE_SPLA),) USE_SPLA := $(strip $(USE_SPLA)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib/cuda else SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib endif CFLAGS += -I$(SPLA_INC) DFLAGS += -D__SPLA LIBS += $(SPLA_LIB)/libspla.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_f90cstub.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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/01 job id: 53465304 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/02 job id: 53465305 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/03 job id: 53465310 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/04 job id: 53465311 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/05 job id: 53465312 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/06 job id: 53465313 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/07 job id: 53465316 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/08 job id: 53465317 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/09 job id: 53465318 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/10 job id: 53465319 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/11 job id: 53465321 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/12 job id: 53465322 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/13 job id: 53465325 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/14 job id: 53465326 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/15 job id: 53465329 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/16 job id: 53465330 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/17 job id: 53465331 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/18 job id: 53465333 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/19 job id: 53465337 --- 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/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/20 job id: 53465338 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/21 job id: 53465339 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/22 job id: 53465340 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/23 job id: 53465342 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/24 job id: 53465346 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/25 job id: 53465349 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/26 job id: 53465350 --- 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] = 20 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/27 job id: 53465351 --- 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/c5411e048c1d97964d822cc470060c619c47960d_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 172669. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.035 130.012 130.013 farming_run 1 2.0 129.484 129.485 129.945 129.972 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.541259E+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 822089. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1131389. MP_Allreduce 571 1938539. 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 0.026 110.915 110.915 qs_energies 1 2.0 0.006 0.010 110.705 110.708 mp2_main 1 3.0 0.000 0.000 108.743 108.749 mp2_gpw_main 1 4.0 0.040 0.066 107.721 107.725 mp2_ri_gpw_compute_in 1 5.0 0.175 0.186 88.653 88.963 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 57.157 57.474 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.165 43.589 48.653 get_2c_integrals 1 6.0 0.008 0.009 30.847 31.303 integrate_v_rspace 273 8.0 0.442 0.459 25.514 30.057 fft_wrap_pw1pw2 5465 10.4 0.067 0.071 28.132 28.703 grid_integrate_task_list 273 9.0 20.755 26.222 20.755 26.222 fft_wrap_pw1pw2_100 2178 11.4 1.317 1.448 25.580 26.182 compute_2c_integrals 1 7.0 0.002 0.002 21.530 21.542 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 20.929 21.239 mp2_eri_2c_integrate_gpw 1 9.0 2.393 2.425 20.927 21.238 rpa_ri_compute_en 1 5.0 0.020 0.036 18.935 19.065 fft3d_s 5443 12.4 16.858 17.433 16.879 17.454 ao_to_mo_and_store_B_mult_1 272 7.0 10.779 15.321 10.779 15.321 calculate_wavefunction 272 8.0 5.287 5.438 12.756 13.685 calc_potential_gpw 544 9.5 0.004 0.004 10.834 11.757 rpa_num_int 1 6.0 0.002 0.026 10.578 10.578 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.524 10.569 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 9.840 10.567 potential_pw2rs 545 10.0 0.106 0.108 8.537 10.362 cp_fm_cholesky_decompose 12 8.2 9.506 9.983 9.506 9.983 calc_mat_Q 8 8.0 0.000 0.000 9.482 9.578 contract_S_to_Q 8 9.0 0.000 0.000 8.908 9.004 cholesky_decomp 1 7.0 0.000 0.000 8.510 8.985 collocate_single_gaussian 272 10.0 0.040 0.042 7.883 8.687 parallel_gemm_fm 14 9.1 0.000 0.000 8.526 8.639 parallel_gemm_fm_cosma 14 10.1 8.526 8.639 8.526 8.639 create_integ_mat 1 6.0 0.025 0.033 7.939 7.939 array2fm 1 7.0 0.000 0.000 6.809 7.281 pw_poisson_solve 545 10.5 0.010 0.010 4.666 4.941 pw_gather_s 2722 12.2 4.020 4.921 4.020 4.921 pw_scatter_s 2720 12.7 4.454 4.876 4.454 4.876 pw_poisson_set 548 11.5 0.018 0.019 3.347 3.647 array2fm_buffer_send 1 8.0 3.049 3.166 3.049 3.166 pw_copy 4911 11.6 2.618 2.766 2.618 2.766 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=107.724783, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2814.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 200775. MP_Allreduce 424 9. 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 0.027 0.052 428.575 428.581 farming_run 1 2.0 427.511 427.523 428.494 428.511 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.277944E+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 713945. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 480173. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 21224994. MP_SendRecv 2876 2171443. 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 0.012 0.031 224.015 224.016 qs_energies 1 2.0 0.000 0.001 223.788 223.795 scf_env_do_scf 1 3.0 0.000 0.000 115.945 115.946 qs_ks_update_qs_env 5 5.0 0.000 0.000 115.045 115.054 rebuild_ks_matrix 4 6.0 0.000 0.000 115.044 115.053 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.064 115.044 115.053 hfx_ks_matrix 4 8.0 0.001 0.001 114.685 114.689 integrate_four_center 4 9.0 0.151 0.456 114.685 114.688 mp2_main 1 3.0 0.000 0.000 107.551 107.557 mp2_gpw_main 1 4.0 0.044 0.064 106.676 106.692 integrate_four_center_main 4 10.0 0.146 0.659 102.300 106.618 integrate_four_center_bin 265 11.0 102.154 106.560 102.154 106.560 init_scf_loop 1 4.0 0.000 0.000 97.732 97.732 mp2_ri_gpw_compute_in 1 5.0 0.065 0.068 79.991 81.035 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 56.663 57.706 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.161 44.500 49.432 integrate_v_rspace 95 8.0 0.399 0.569 28.202 32.911 fft_wrap_pw1pw2 1868 10.4 0.029 0.035 30.506 31.113 fft_wrap_pw1pw2_100 730 11.4 0.637 0.816 28.208 28.848 mp2_ri_gpw_compute_en 1 5.0 0.054 0.062 26.537 28.587 grid_integrate_task_list 95 9.0 23.491 28.410 23.491 28.410 ao_to_mo_and_store_B_mult_1 91 7.0 10.490 28.161 10.490 28.161 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.837 1.901 24.833 24.843 get_2c_integrals 1 6.0 0.000 0.000 23.231 23.263 compute_2c_integrals 1 7.0 0.002 0.003 22.398 22.402 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 21.704 22.261 mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.809 21.703 22.260 fft3d_s 1823 12.4 19.206 20.075 19.220 20.088 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.212 18.212 calc_potential_gpw 182 9.5 0.002 0.002 12.369 13.181 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 10.683 11.521 calculate_wavefunction 91 8.0 1.979 2.024 9.990 10.853 potential_pw2rs 186 10.0 0.033 0.035 9.013 10.396 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.584 8.723 9.175 collocate_single_gaussian 91 10.0 0.017 0.023 8.297 8.826 local_gemm 172 8.0 8.168 8.626 8.168 8.626 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.518 7.880 8.370 mp_sync 37 10.5 4.368 7.640 4.368 7.640 integrate_four_center_load 4 10.0 0.000 0.000 6.759 6.764 hfx_load_balance 1 11.0 0.000 0.000 6.759 6.764 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.436 6.347 6.436 mp_sendrecv_dm3 2068 8.0 5.916 6.409 5.916 6.409 pw_poisson_solve 186 10.4 0.005 0.006 5.519 6.138 pw_gather_s 912 12.2 4.808 5.568 4.808 5.568 pw_scatter_s 910 12.7 4.136 4.843 4.136 4.843 pw_poisson_set 189 11.4 0.009 0.010 4.085 4.589 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=106.681485, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1531.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 445.317120E+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 3690 72628. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 292970. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.026 56.572 56.577 qs_mol_dyn_low 1 2.0 0.008 0.028 56.240 56.247 qs_forces 11 3.9 0.003 0.004 55.713 55.727 qs_energies 11 4.9 0.009 0.011 54.167 54.187 scf_env_do_scf 11 5.9 0.000 0.001 47.941 47.941 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 45.869 45.870 dbcsr_multiply_generic 2286 12.5 0.095 0.101 34.814 35.463 qs_scf_new_mos 108 7.5 0.000 0.001 35.099 35.415 qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.099 35.414 ot_scf_mini 108 9.5 0.002 0.002 33.398 33.574 multiply_cannon 2286 13.5 0.178 0.188 27.153 28.785 velocity_verlet 10 3.0 0.001 0.005 28.153 28.159 multiply_cannon_loop 2286 14.5 1.827 1.924 26.330 27.959 ot_mini 108 10.5 0.001 0.001 20.173 20.420 qs_ot_get_derivative 108 11.5 0.001 0.001 17.143 17.324 mp_waitall_1 245248 16.5 9.310 15.290 9.310 15.290 multiply_cannon_metrocomm3 54864 15.5 0.071 0.077 6.375 13.381 multiply_cannon_multrec 54864 15.5 3.622 5.607 7.895 11.459 qs_ot_get_p 119 10.4 0.001 0.001 8.413 8.702 rebuild_ks_matrix 119 8.3 0.000 0.000 8.310 8.468 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.310 8.467 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.327 7.472 mp_sum_l 7287 12.8 5.355 7.159 5.355 7.159 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.281 6.660 dbcsr_mm_accdrv_process 76910 16.1 1.842 2.890 4.188 6.467 multiply_cannon_sync_h2d 54864 15.5 5.111 5.990 5.111 5.990 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.342 5.374 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.021 5.120 init_scf_run 11 5.9 0.000 0.001 4.992 4.992 scf_env_initial_rho_setup 11 6.9 0.003 0.003 4.992 4.992 sum_up_and_integrate 119 10.3 0.001 0.002 4.766 4.772 integrate_v_rspace 119 11.3 0.002 0.003 4.755 4.763 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.539 4.686 calculate_rho_elec 119 8.7 0.011 0.017 4.538 4.685 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.613 4.613 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.350 4.351 cp_fm_redistribute_end 50 14.0 2.213 4.306 2.223 4.311 cp_fm_diag_elpa_base 50 14.0 2.079 4.178 2.085 4.192 calculate_dm_sparse 119 9.5 0.000 0.000 3.373 3.545 jit_kernel_multiply 13 15.8 2.282 3.518 2.282 3.518 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.975 3.175 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.924 3.141 apply_single 119 13.6 0.000 0.000 2.924 3.141 calculate_first_density_matrix 1 7.0 0.000 0.000 2.953 2.970 acc_transpose_blocks 54864 15.5 0.223 0.243 2.229 2.788 ot_diis_step 108 11.5 0.006 0.006 2.735 2.736 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.593 2.675 density_rs2pw 119 9.7 0.003 0.004 2.471 2.564 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.256 2.271 potential_pw2rs 119 12.3 0.004 0.004 2.093 2.124 grid_integrate_task_list 119 12.3 2.008 2.106 2.008 2.106 make_m2s 4572 13.5 0.054 0.056 2.033 2.096 init_scf_loop 11 6.9 0.000 0.000 2.047 2.047 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.930 2.014 make_images 4572 14.5 0.133 0.139 1.950 2.012 mp_sum_d 4137 12.0 1.358 1.975 1.358 1.975 wfi_extrapolate 11 7.9 0.001 0.001 1.949 1.949 fft_wrap_pw1pw2 1201 11.6 0.011 0.012 1.785 1.886 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.840 1.877 transfer_rs2pw 487 10.6 0.006 0.007 1.614 1.773 mp_alltoall_d11v 2130 13.8 1.575 1.736 1.575 1.736 fft3d_ps 1201 13.6 0.362 0.463 1.561 1.662 transfer_pw2rs 487 13.2 0.005 0.006 1.577 1.608 fft_wrap_pw1pw2_140 487 12.2 0.048 0.052 1.381 1.481 mp_waitany 12084 13.8 1.314 1.454 1.314 1.454 acc_transpose_blocks_sync 164592 16.5 1.199 1.432 1.199 1.432 grid_collocate_task_list 119 9.7 1.353 1.421 1.353 1.421 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.755 1.154 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.577000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=424.636364, yerr=0.881396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.108032E+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 3679 72937. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1119810. 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 0.015 0.039 40.376 40.378 qs_mol_dyn_low 1 2.0 0.004 0.008 40.080 40.091 qs_forces 11 3.9 0.002 0.002 40.018 40.020 qs_energies 11 4.9 0.002 0.008 38.342 38.347 scf_env_do_scf 11 5.9 0.001 0.002 32.543 32.543 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.255 30.255 dbcsr_multiply_generic 2286 12.5 0.104 0.107 23.386 23.815 qs_scf_new_mos 108 7.5 0.001 0.001 21.578 21.810 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.578 21.809 ot_scf_mini 108 9.5 0.006 0.029 20.651 20.819 multiply_cannon 2286 13.5 0.206 0.213 18.058 19.601 multiply_cannon_loop 2286 14.5 1.187 1.248 16.868 18.454 velocity_verlet 10 3.0 0.002 0.004 18.315 18.316 ot_mini 108 10.5 0.001 0.001 12.948 13.185 mp_waitall_1 200699 16.5 6.287 11.950 6.287 11.950 qs_ot_get_derivative 108 11.5 0.001 0.001 10.584 10.755 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.646 10.647 multiply_cannon_multrec 27432 15.5 1.860 4.627 6.624 9.542 dbcsr_mm_accdrv_process 47894 16.0 3.796 6.911 4.686 7.169 rebuild_ks_matrix 119 8.3 0.000 0.000 6.833 6.975 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.017 6.833 6.974 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.025 6.152 qs_ot_get_p 119 10.4 0.001 0.001 4.749 4.980 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.771 4.658 init_scf_run 11 5.9 0.000 0.001 4.534 4.534 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.534 4.534 mp_sum_l 7287 12.8 2.193 4.241 2.193 4.241 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.029 4.092 apply_single 119 13.6 0.000 0.000 3.029 4.092 sum_up_and_integrate 119 10.3 0.001 0.003 3.700 3.705 integrate_v_rspace 119 11.3 0.002 0.003 3.686 3.692 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.605 3.643 calculate_rho_elec 119 8.7 0.021 0.024 3.604 3.643 qs_ot_p2m_diag 50 11.0 0.008 0.013 3.060 3.081 make_m2s 4572 13.5 0.053 0.054 2.711 3.066 calculate_first_density_matrix 1 7.0 0.000 0.003 3.013 3.017 make_images 4572 14.5 0.205 0.245 2.621 2.978 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.656 2.657 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.435 2.523 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.406 2.409 cp_fm_diag_elpa 50 13.0 0.000 0.001 2.323 2.324 ot_diis_step 108 11.5 0.011 0.011 2.310 2.311 multiply_cannon_sync_h2d 27432 15.5 1.698 2.310 1.698 2.310 cp_fm_redistribute_end 50 14.0 1.179 2.295 1.183 2.298 init_scf_loop 11 6.9 0.001 0.004 2.267 2.268 cp_fm_diag_elpa_base 50 14.0 1.082 2.200 1.111 2.232 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.180 2.225 jit_kernel_multiply 8 16.4 0.832 2.219 0.832 2.219 calculate_dm_sparse 119 9.5 0.000 0.001 2.130 2.208 density_rs2pw 119 9.7 0.004 0.005 1.896 1.959 acc_transpose_blocks 27432 15.5 0.115 0.122 1.617 1.955 grid_integrate_task_list 119 12.3 1.843 1.925 1.843 1.925 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.694 1.734 make_images_data 4572 15.5 0.047 0.053 1.276 1.598 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.137 1.505 wfi_extrapolate 11 7.9 0.001 0.003 1.456 1.456 fft3d_ps 1201 13.6 0.508 0.560 1.413 1.452 potential_pw2rs 119 12.3 0.006 0.006 1.446 1.450 prepare_preconditioner 11 7.9 0.000 0.000 1.371 1.397 make_preconditioner 11 8.9 0.000 0.001 1.371 1.397 grid_collocate_task_list 119 9.7 1.290 1.367 1.290 1.367 fft_wrap_pw1pw2_140 487 12.2 0.048 0.050 1.315 1.354 mp_alltoall_d11v 2130 13.8 1.228 1.337 1.228 1.337 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.313 1.324 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.272 1.323 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.223 1.268 transfer_rs2pw 487 10.6 0.005 0.006 1.167 1.238 mp_sum_d 4137 12.0 0.573 1.049 0.573 1.049 mp_allgather_i34 2286 14.5 0.613 1.040 0.613 1.040 qs_energies_init_hamiltonians 11 5.9 0.000 0.003 0.986 0.988 transfer_pw2rs 487 13.2 0.004 0.005 0.945 0.949 acc_transpose_blocks_sync 82296 16.5 0.815 0.941 0.815 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.868 0.884 acc_transpose_blocks_kernels 27432 16.5 0.189 0.277 0.662 0.876 multiply_cannon_metrocomm1 27432 15.5 0.033 0.037 0.360 0.828 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.378000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.454545, yerr=1.724879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 515.801088E+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 3629 73909. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.136 36.356 36.356 qs_mol_dyn_low 1 2.0 0.004 0.009 35.353 35.916 qs_forces 11 3.9 0.002 0.002 34.875 34.876 qs_energies 11 4.9 0.004 0.018 33.292 33.295 scf_env_do_scf 11 5.9 0.001 0.002 27.774 27.774 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 25.304 25.305 dbcsr_multiply_generic 2286 12.5 0.101 0.103 18.705 18.840 qs_scf_new_mos 108 7.5 0.001 0.001 17.254 17.266 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.254 17.265 ot_scf_mini 108 9.5 0.002 0.003 16.455 16.471 velocity_verlet 10 3.0 0.002 0.005 16.300 16.314 multiply_cannon 2286 13.5 0.193 0.196 14.872 15.655 multiply_cannon_loop 2286 14.5 0.862 0.906 14.004 14.822 ot_mini 108 10.5 0.001 0.001 10.295 10.311 qs_ot_get_derivative 108 11.5 0.001 0.001 8.740 8.757 multiply_cannon_multrec 18288 15.5 1.892 2.881 7.344 7.827 rebuild_ks_matrix 119 8.3 0.000 0.000 6.266 6.298 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.266 6.298 dbcsr_mm_accdrv_process 38222 16.0 5.262 6.142 5.360 6.208 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.532 5.562 mp_waitall_1 158411 16.6 3.402 4.512 3.402 4.512 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.591 4.259 init_scf_run 11 5.9 0.000 0.001 4.055 4.055 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.055 4.055 qs_ot_get_p 119 10.4 0.001 0.001 3.836 3.868 sum_up_and_integrate 119 10.3 0.001 0.002 3.745 3.751 integrate_v_rspace 119 11.3 0.003 0.003 3.732 3.740 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.441 3.451 calculate_rho_elec 119 8.7 0.031 0.031 3.441 3.450 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.977 2.979 calculate_first_density_matrix 1 7.0 0.001 0.004 2.719 2.719 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.559 2.565 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.106 2.544 apply_single 119 13.6 0.000 0.000 2.106 2.544 init_scf_loop 11 6.9 0.000 0.002 2.450 2.453 acc_transpose_blocks 18288 15.5 0.081 0.084 1.896 2.245 cp_dbcsr_syevd 50 12.0 0.003 0.005 2.240 2.241 make_m2s 4572 13.5 0.044 0.046 2.073 2.198 density_rs2pw 119 9.7 0.004 0.007 1.984 2.147 make_images 4572 14.5 0.192 0.205 1.987 2.112 calculate_dm_sparse 119 9.5 0.000 0.000 2.055 2.065 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.041 2.043 cp_fm_diag_elpa 50 13.0 0.000 0.002 1.923 1.934 cp_fm_diag_elpa_base 50 14.0 1.894 1.912 1.919 1.930 grid_integrate_task_list 119 12.3 1.806 1.912 1.806 1.912 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.896 1.903 mp_sum_l 7287 12.8 1.429 1.889 1.429 1.889 fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.801 1.819 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.783 1.792 prepare_preconditioner 11 7.9 0.000 0.000 1.631 1.634 make_preconditioner 11 8.9 0.000 0.001 1.631 1.634 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.506 1.567 ot_diis_step 108 11.5 0.011 0.011 1.522 1.522 potential_pw2rs 119 12.3 0.007 0.008 1.509 1.520 fft3d_ps 1201 13.6 0.532 0.554 1.486 1.511 fft_wrap_pw1pw2_140 487 12.2 0.061 0.064 1.365 1.381 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.357 1.364 transfer_rs2pw 487 10.6 0.005 0.005 1.163 1.363 grid_collocate_task_list 119 9.7 1.235 1.344 1.235 1.344 acc_transpose_blocks_kernels 18288 16.5 0.219 0.225 1.057 1.340 wfi_extrapolate 11 7.9 0.001 0.003 1.250 1.250 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.214 1.215 multiply_cannon_sync_h2d 18288 15.5 1.007 1.152 1.007 1.152 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.387 1.135 jit_kernel_transpose 5 15.6 0.839 1.120 0.839 1.120 make_images_data 4572 15.5 0.047 0.051 0.909 1.081 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.019 1.046 md_write_output 11 3.9 0.033 1.002 0.035 1.017 md_output 10 3.0 0.000 0.000 0.036 1.011 hybrid_alltoall_any 4725 16.4 0.058 0.118 0.799 0.991 transfer_pw2rs 487 13.2 0.004 0.004 0.979 0.987 mp_alltoall_d11v 2130 13.8 0.831 0.967 0.831 0.967 mp_alltoall_z22v 1201 15.6 0.788 0.876 0.788 0.876 mp_waitany 9880 13.7 0.597 0.822 0.597 0.822 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.806 0.809 acc_transpose_blocks_sync 54864 16.5 0.739 0.804 0.739 0.804 transfer_rs2pw_140 130 11.5 0.115 0.120 0.577 0.786 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.690 0.756 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=36.356000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=490.090909, yerr=1.621141 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 557.518848E+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 3679 72932. MP_Allreduce 10304 342. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.040 37.257 37.258 qs_mol_dyn_low 1 2.0 0.039 0.043 36.969 36.983 qs_forces 11 3.9 0.020 0.023 36.589 36.595 qs_energies 11 4.9 0.033 0.035 34.865 34.872 scf_env_do_scf 11 5.9 0.000 0.001 29.569 29.569 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 26.651 26.651 dbcsr_multiply_generic 2286 12.5 0.105 0.106 20.744 20.892 qs_scf_new_mos 108 7.5 0.001 0.001 18.529 18.583 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.528 18.583 velocity_verlet 10 3.0 0.002 0.005 18.208 18.224 ot_scf_mini 108 9.5 0.002 0.003 17.492 17.534 multiply_cannon 2286 13.5 0.217 0.225 16.354 17.230 multiply_cannon_loop 2286 14.5 1.502 1.585 15.387 16.353 ot_mini 108 10.5 0.001 0.001 10.965 11.021 multiply_cannon_multrec 27432 15.5 2.446 3.138 9.253 9.529 qs_ot_get_derivative 108 11.5 0.001 0.001 9.086 9.130 dbcsr_mm_accdrv_process 47916 15.9 6.293 7.736 6.707 7.993 rebuild_ks_matrix 119 8.3 0.000 0.000 6.379 6.426 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.022 6.378 6.425 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.651 5.695 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.126 4.089 init_scf_run 11 5.9 0.000 0.001 3.909 3.909 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.909 3.909 qs_ot_get_p 119 10.4 0.002 0.002 3.688 3.761 sum_up_and_integrate 119 10.3 0.001 0.003 3.510 3.518 integrate_v_rspace 119 11.3 0.003 0.003 3.498 3.506 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.365 3.404 calculate_rho_elec 119 8.7 0.041 0.055 3.364 3.403 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.706 3.178 apply_single 119 13.6 0.000 0.000 2.705 3.178 acc_transpose_blocks 27432 15.5 0.118 0.121 2.407 2.995 init_scf_loop 11 6.9 0.000 0.000 2.898 2.899 make_m2s 4572 13.5 0.054 0.056 2.382 2.510 calculate_first_density_matrix 1 7.0 0.000 0.000 2.482 2.484 mp_waitall_1 137007 16.6 1.900 2.462 1.900 2.462 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.383 2.407 make_images 4572 14.5 0.273 0.334 2.274 2.401 calculate_dm_sparse 119 9.5 0.000 0.000 2.200 2.243 mp_sum_l 7287 12.8 1.580 2.196 1.580 2.196 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.182 2.193 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.050 2.051 prepare_preconditioner 11 7.9 0.000 0.000 2.017 2.025 make_preconditioner 11 8.9 0.000 0.000 2.017 2.025 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.754 1.955 grid_integrate_task_list 119 12.3 1.827 1.916 1.827 1.916 density_rs2pw 119 9.7 0.003 0.004 1.817 1.906 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.841 1.857 ot_diis_step 108 11.5 0.012 0.012 1.835 1.835 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.778 1.778 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.746 1.775 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.528 1.529 cp_fm_redistribute_end 50 14.0 0.766 1.502 0.770 1.503 acc_transpose_blocks_sync 82296 16.5 1.376 1.498 1.376 1.498 cp_fm_diag_elpa_base 50 14.0 0.706 1.429 0.730 1.471 fft_wrap_pw1pw2_140 487 12.2 0.071 0.072 1.426 1.460 fft3d_ps 1201 13.6 0.572 0.633 1.408 1.432 acc_transpose_blocks_kernels 27432 16.5 0.272 0.279 0.884 1.420 wfi_extrapolate 11 7.9 0.002 0.009 1.369 1.369 grid_collocate_task_list 119 9.7 1.250 1.354 1.250 1.354 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.304 1.317 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.291 1.308 potential_pw2rs 119 12.3 0.008 0.009 1.304 1.307 jit_kernel_multiply 6 16.2 0.347 1.284 0.347 1.284 multiply_cannon_metrocomm3 27432 15.5 0.039 0.041 0.704 1.199 jit_kernel_transpose 5 15.6 0.612 1.149 0.612 1.149 transfer_rs2pw 487 10.6 0.005 0.005 1.003 1.095 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.083 1.085 make_images_data 4572 15.5 0.048 0.051 0.912 1.055 hybrid_alltoall_any 4725 16.4 0.066 0.155 0.768 0.984 mp_alltoall_d11v 2130 13.8 0.800 0.906 0.800 0.906 dbcsr_complete_redistribute 329 12.2 0.113 0.144 0.726 0.891 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.874 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.814 0.818 transfer_pw2rs 487 13.2 0.004 0.004 0.803 0.806 mp_alltoall_z22v 1201 15.6 0.720 0.750 0.720 0.750 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.258000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.181818, yerr=3.459327 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 624.316416E+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 62672. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3629 73907. MP_Allreduce 10154 346. 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 0.032 0.052 30.332 30.332 qs_mol_dyn_low 1 2.0 0.004 0.004 29.540 30.121 qs_forces 11 3.9 0.002 0.002 29.442 29.443 qs_energies 11 4.9 0.002 0.002 27.708 27.711 scf_env_do_scf 11 5.9 0.000 0.001 22.916 22.916 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 20.550 20.550 velocity_verlet 10 3.0 0.002 0.002 14.730 14.733 dbcsr_multiply_generic 2286 12.5 0.098 0.101 14.236 14.335 qs_scf_new_mos 108 7.5 0.001 0.001 12.936 12.963 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.935 12.962 ot_scf_mini 108 9.5 0.002 0.002 12.210 12.234 multiply_cannon 2286 13.5 0.225 0.231 11.121 11.760 multiply_cannon_loop 2286 14.5 0.643 0.663 10.188 10.782 ot_mini 108 10.5 0.001 0.001 7.357 7.385 multiply_cannon_multrec 9144 15.5 1.675 1.853 6.270 7.022 qs_ot_get_derivative 108 11.5 0.001 0.001 6.068 6.091 rebuild_ks_matrix 119 8.3 0.000 0.000 5.801 5.826 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 5.801 5.826 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.147 5.170 dbcsr_mm_accdrv_process 12550 15.8 3.855 4.427 4.487 5.128 sum_up_and_integrate 119 10.3 0.001 0.001 3.427 3.431 integrate_v_rspace 119 11.3 0.003 0.012 3.417 3.421 init_scf_run 11 5.9 0.000 0.001 3.351 3.351 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.351 3.351 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.290 3.297 calculate_rho_elec 119 8.7 0.060 0.061 3.289 3.297 qs_ot_get_p 119 10.4 0.001 0.001 2.930 2.964 mp_waitall_1 115863 16.7 1.821 2.812 1.821 2.812 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.191 2.611 init_scf_loop 11 6.9 0.000 0.000 2.344 2.345 calculate_first_density_matrix 1 7.0 0.000 0.000 2.220 2.221 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.623 2.092 apply_single 119 13.6 0.000 0.000 1.623 2.092 make_m2s 4572 13.5 0.034 0.035 1.899 2.053 grid_integrate_task_list 119 12.3 1.856 1.963 1.856 1.963 make_images 4572 14.5 0.268 0.301 1.809 1.962 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.891 1.894 jit_kernel_multiply 6 15.4 0.592 1.893 0.592 1.893 calculate_dm_sparse 119 9.5 0.000 0.000 1.858 1.878 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.784 1.791 density_rs2pw 119 9.7 0.003 0.003 1.684 1.754 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.644 1.645 prepare_preconditioner 11 7.9 0.000 0.000 1.615 1.619 make_preconditioner 11 8.9 0.000 0.000 1.615 1.619 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.568 1.570 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.503 1.528 acc_transpose_blocks 9144 15.5 0.042 0.044 1.443 1.498 fft_wrap_pw1pw2_140 487 12.2 0.094 0.095 1.458 1.467 fft3d_ps 1201 13.6 0.632 0.648 1.397 1.405 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.395 1.405 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.382 1.392 grid_collocate_task_list 119 9.7 1.298 1.357 1.298 1.357 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.346 1.354 cp_fm_diag_elpa_base 50 14.0 1.319 1.338 1.345 1.353 mp_sum_l 7287 12.8 0.767 1.305 0.767 1.305 ot_diis_step 108 11.5 0.013 0.013 1.275 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.235 1.241 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.223 1.224 potential_pw2rs 119 12.3 0.010 0.010 1.211 1.214 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.506 1.172 wfi_extrapolate 11 7.9 0.001 0.001 1.078 1.078 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.467 1.071 hybrid_alltoall_any 4725 16.4 0.066 0.178 0.799 1.031 make_images_data 4572 15.5 0.042 0.046 0.836 1.014 mp_alltoall_d11v 2130 13.8 0.840 0.979 0.840 0.979 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.928 transfer_rs2pw 487 10.6 0.004 0.005 0.844 0.917 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.840 0.847 cp_fm_cholesky_invert 11 10.9 0.783 0.788 0.783 0.788 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.775 0.778 acc_transpose_blocks_sync 27432 16.5 0.719 0.743 0.719 0.743 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.671 0.719 transfer_pw2rs 487 13.2 0.003 0.004 0.697 0.699 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.666 0.696 mp_allgather_i34 2286 14.5 0.246 0.683 0.246 0.683 mp_alltoall_z22v 1201 15.6 0.641 0.677 0.641 0.677 md_write_output 11 3.9 0.041 0.645 0.043 0.659 md_output 10 3.0 0.000 0.000 0.044 0.658 mp_max_l 33 2.8 0.581 0.620 0.581 0.620 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.332000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=592.272727, yerr=5.609909 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 781.668352E+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 3629 74142. MP_Allreduce 10154 429. 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 0.048 0.088 42.919 42.919 qs_mol_dyn_low 1 2.0 0.003 0.004 42.561 42.581 qs_forces 11 3.9 0.002 0.002 41.353 41.354 qs_energies 11 4.9 0.002 0.002 39.367 39.371 scf_env_do_scf 11 5.9 0.001 0.001 33.512 33.512 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.411 27.413 velocity_verlet 10 3.0 0.002 0.002 23.475 23.623 dbcsr_multiply_generic 2286 12.5 0.106 0.107 19.833 20.042 qs_scf_new_mos 108 7.5 0.001 0.001 18.028 18.120 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.028 18.119 ot_scf_mini 108 9.5 0.002 0.002 16.834 16.931 multiply_cannon 2286 13.5 0.297 0.304 15.884 16.658 multiply_cannon_loop 2286 14.5 0.865 0.891 14.587 15.399 ot_mini 108 10.5 0.001 0.001 10.416 10.531 multiply_cannon_multrec 9144 15.5 3.392 4.729 8.999 9.451 qs_ot_get_derivative 108 11.5 0.001 0.001 8.320 8.417 rebuild_ks_matrix 119 8.3 0.000 0.000 7.101 7.241 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.101 7.241 dbcsr_mm_accdrv_process 12550 15.8 4.683 6.569 5.473 7.094 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.404 6.530 init_scf_loop 11 6.9 0.000 0.000 6.073 6.077 prepare_preconditioner 11 7.9 0.000 0.000 5.027 5.040 make_preconditioner 11 8.9 0.000 0.000 5.027 5.040 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.038 4.921 mp_waitall_1 94719 16.7 2.792 4.023 2.792 4.023 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.003 4.021 calculate_rho_elec 119 8.7 0.118 0.121 4.003 4.021 init_scf_run 11 5.9 0.000 0.001 3.794 3.795 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.794 3.794 sum_up_and_integrate 119 10.3 0.001 0.001 3.765 3.773 integrate_v_rspace 119 11.3 0.003 0.004 3.754 3.762 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.492 3.755 qs_ot_get_p 119 10.4 0.001 0.001 3.507 3.642 cp_fm_upper_to_full 72 14.2 2.098 2.988 2.098 2.988 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.707 2.803 acc_transpose_blocks 9144 15.5 0.044 0.045 2.034 2.680 make_m2s 4572 13.5 0.038 0.038 2.486 2.656 make_images 4572 14.5 0.353 0.386 2.366 2.536 fft_wrap_pw1pw2 1201 11.6 0.013 0.014 2.453 2.459 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.099 2.382 apply_single 119 13.6 0.000 0.000 2.098 2.382 calculate_dm_sparse 119 9.5 0.000 0.000 2.305 2.324 calculate_first_density_matrix 1 7.0 0.000 0.000 2.291 2.294 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.097 2.146 dbcsr_complete_redistribute 329 12.2 0.256 0.264 1.577 2.124 grid_integrate_task_list 119 12.3 2.090 2.121 2.090 2.121 fft_wrap_pw1pw2_140 487 12.2 0.179 0.180 2.069 2.074 ot_diis_step 108 11.5 0.014 0.014 2.067 2.067 density_rs2pw 119 9.7 0.003 0.003 2.030 2.045 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.999 2.002 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.973 1.974 fft3d_ps 1201 13.6 0.857 0.876 1.905 1.912 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.249 1.784 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.780 1.781 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.661 1.669 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.641 1.642 jit_kernel_multiply 6 15.5 0.762 1.561 0.762 1.561 grid_collocate_task_list 119 9.7 1.529 1.546 1.529 1.546 mp_sum_l 7287 12.8 0.951 1.546 0.951 1.546 mp_alltoall_i22 627 13.8 0.996 1.531 0.996 1.531 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.984 1.516 acc_transpose_blocks_kernels 9144 16.5 0.121 0.122 0.869 1.473 wfi_extrapolate 11 7.9 0.001 0.001 1.432 1.432 hybrid_alltoall_any 4725 16.4 0.091 0.150 1.127 1.410 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.338 1.362 jit_kernel_transpose 5 15.6 0.748 1.351 0.748 1.351 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.334 1.334 cp_fm_diag_elpa_base 50 14.0 1.247 1.262 1.332 1.332 make_images_data 4572 15.5 0.045 0.048 1.094 1.326 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.273 1.283 mp_alltoall_d11v 2130 13.8 1.227 1.266 1.227 1.266 potential_pw2rs 119 12.3 0.013 0.014 1.256 1.258 mp_sum_dm 438 4.9 1.066 1.229 1.066 1.229 md_output 10 3.0 0.000 0.000 0.153 1.206 md_write_output 11 3.9 0.147 1.170 0.151 1.193 update_particle_set 20 4.0 0.000 0.000 1.040 1.189 cp_fm_cholesky_invert 11 10.9 1.159 1.167 1.159 1.167 acc_transpose_blocks_sync 27432 16.5 1.105 1.146 1.105 1.146 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.102 1.125 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.995 1.042 mp_alltoall_z22v 1201 15.6 0.914 0.943 0.914 0.943 qs_create_task_list 11 7.9 0.000 0.000 0.931 0.942 generate_qs_task_list 11 8.9 0.369 0.389 0.931 0.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.909 0.922 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.919000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=731.636364, yerr=13.102899 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 496.263168E+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 3528 76079. MP_Allreduce 9920 483. MP_Sync 52 MP_Alltoall 1938 1368005. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.069 0.119 84.390 84.392 qs_mol_dyn_low 1 2.0 0.014 0.049 83.809 83.890 qs_forces 11 3.9 0.004 0.014 83.652 83.657 qs_energies 11 4.9 0.006 0.020 80.734 80.754 scf_env_do_scf 11 5.9 0.001 0.002 71.426 71.427 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.145 66.146 dbcsr_multiply_generic 2055 12.4 0.109 0.112 52.773 53.079 qs_scf_new_mos 99 7.5 0.000 0.000 49.098 49.224 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.097 49.223 ot_scf_mini 99 9.5 0.002 0.003 46.635 46.712 multiply_cannon 2055 13.4 0.175 0.180 43.214 44.360 multiply_cannon_loop 2055 14.4 1.836 1.905 42.256 43.386 velocity_verlet 10 3.0 0.013 0.035 42.509 42.514 ot_mini 99 10.5 0.001 0.001 27.820 27.934 qs_ot_get_derivative 99 11.5 0.001 0.002 20.947 21.035 multiply_cannon_multrec 49320 15.4 11.153 11.818 17.424 18.085 rebuild_ks_matrix 110 8.3 0.001 0.001 14.571 14.680 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.028 14.571 14.680 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.745 12.856 mp_waitall_1 220248 16.4 11.497 12.558 11.497 12.558 qs_ot_get_p 110 10.4 0.001 0.002 10.103 10.229 multiply_cannon_sync_h2d 49320 15.4 9.354 9.971 9.354 9.971 multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 6.935 8.057 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.333 7.898 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.241 7.791 apply_single 110 13.6 0.000 0.001 7.241 7.790 init_scf_run 11 5.9 0.000 0.001 7.124 7.124 scf_env_initial_rho_setup 11 6.9 0.002 0.008 7.124 7.124 sum_up_and_integrate 110 10.3 0.002 0.005 6.957 6.976 integrate_v_rspace 110 11.3 0.003 0.003 6.931 6.956 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.770 6.799 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.572 6.633 dbcsr_mm_accdrv_process 87628 16.1 3.183 3.390 6.144 6.617 ot_diis_step 99 11.5 0.006 0.006 6.604 6.604 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.284 6.407 calculate_rho_elec 110 8.6 0.020 0.025 6.283 6.406 mp_sum_l 6594 12.7 5.158 6.212 5.158 6.212 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.802 5.802 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.296 5.298 cp_fm_redistribute_end 48 14.0 2.689 5.270 2.699 5.273 init_scf_loop 11 6.9 0.001 0.004 5.249 5.251 cp_fm_diag_elpa_base 48 14.0 2.564 5.152 2.572 5.166 make_m2s 4110 13.4 0.061 0.067 3.973 4.060 calculate_dm_sparse 110 9.5 0.001 0.001 3.937 4.039 wfi_extrapolate 11 7.9 0.002 0.012 4.016 4.016 make_images 4110 14.4 0.177 0.190 3.877 3.967 cp_dbcsr_sm_fm_multiply 37 9.5 0.008 0.036 3.869 3.881 multiply_cannon_metrocomm1 49320 15.4 0.064 0.067 2.694 3.675 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.417 3.467 grid_integrate_task_list 110 12.3 3.250 3.401 3.250 3.401 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.343 3.385 density_rs2pw 110 9.6 0.004 0.005 3.261 3.385 prepare_preconditioner 11 7.9 0.000 0.000 3.040 3.056 make_preconditioner 11 8.9 0.000 0.001 3.040 3.056 calculate_first_density_matrix 1 7.0 0.007 0.042 2.995 3.001 acc_transpose_blocks 49320 15.4 0.214 0.227 2.719 2.868 fft_wrap_pw1pw2 1111 11.6 0.013 0.018 2.747 2.826 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.766 2.805 jit_kernel_multiply 13 15.9 2.677 2.758 2.677 2.758 mp_alltoall_d11v 2046 13.8 2.335 2.746 2.335 2.746 potential_pw2rs 110 12.3 0.006 0.006 2.543 2.567 fft_wrap_pw1pw2_140 451 12.1 0.092 0.099 2.318 2.400 fft3d_ps 1111 13.6 0.724 0.811 2.285 2.356 grid_collocate_task_list 110 9.6 2.160 2.269 2.160 2.269 transfer_rs2pw 451 10.6 0.006 0.006 2.037 2.226 mp_waitany 14300 13.8 1.907 2.169 1.907 2.169 mp_sum_d 3891 11.9 1.483 2.075 1.483 2.075 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.970 1.990 make_images_data 4110 15.4 0.043 0.046 1.788 1.919 hybrid_alltoall_any 4261 16.3 0.084 0.479 1.589 1.831 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.765 1.784 transfer_pw2rs 451 13.1 0.006 0.007 1.765 1.782 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.392000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=471.909091, yerr=2.065058 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 589.369344E+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 3528 76294. MP_Allreduce 9919 558. MP_Sync 52 MP_Alltoall 1717 3402892. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.082 0.154 80.212 80.213 qs_mol_dyn_low 1 2.0 0.020 0.045 79.748 79.762 qs_forces 11 3.9 0.004 0.005 78.474 78.475 qs_energies 11 4.9 0.005 0.026 74.827 74.837 scf_env_do_scf 11 5.9 0.001 0.003 64.595 64.596 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 56.219 56.221 dbcsr_multiply_generic 2055 12.4 0.118 0.122 42.039 42.217 velocity_verlet 10 3.0 0.003 0.019 41.676 41.703 qs_scf_new_mos 99 7.5 0.001 0.001 37.371 37.504 qs_scf_loop_do_ot 99 8.5 0.001 0.001 37.370 37.503 ot_scf_mini 99 9.5 0.003 0.003 35.606 35.720 multiply_cannon 2055 13.4 0.224 0.244 33.381 34.712 multiply_cannon_loop 2055 14.4 1.159 1.179 31.761 32.715 ot_mini 99 10.5 0.001 0.001 21.058 21.190 multiply_cannon_multrec 24660 15.4 6.942 8.324 14.604 16.127 rebuild_ks_matrix 110 8.3 0.000 0.000 15.667 15.822 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 15.667 15.822 qs_ot_get_derivative 99 11.5 0.001 0.001 15.181 15.299 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.766 13.904 mp_waitall_1 176588 16.5 10.567 13.164 10.567 13.164 multiply_cannon_metrocomm3 24660 15.4 0.071 0.075 5.778 9.030 init_scf_loop 11 6.9 0.000 0.002 8.322 8.324 sum_up_and_integrate 110 10.3 0.001 0.003 8.114 8.123 integrate_v_rspace 110 11.3 0.003 0.003 8.087 8.097 dbcsr_mm_accdrv_process 52282 16.1 5.914 6.783 7.493 7.963 qs_ot_get_p 110 10.4 0.001 0.001 7.545 7.704 init_scf_run 11 5.9 0.000 0.001 7.585 7.585 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.585 7.585 multiply_cannon_sync_h2d 24660 15.4 6.391 7.494 6.391 7.494 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.241 7.291 calculate_rho_elec 110 8.6 0.039 0.047 7.241 7.291 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.596 7.269 apply_single 110 13.6 0.000 0.001 6.595 7.269 make_m2s 4110 13.4 0.057 0.060 5.940 6.510 make_images 4110 14.4 0.403 0.460 5.826 6.392 prepare_preconditioner 11 7.9 0.000 0.000 6.099 6.119 make_preconditioner 11 8.9 0.000 0.001 6.098 6.119 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.208 5.967 ot_diis_step 99 11.5 0.010 0.010 5.827 5.828 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.636 5.792 qs_ot_p2m_diag 48 11.0 0.028 0.043 5.068 5.090 density_rs2pw 110 9.6 0.004 0.004 4.395 4.636 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.520 4.521 fft_wrap_pw1pw2 1111 11.6 0.015 0.017 4.158 4.342 wfi_extrapolate 11 7.9 0.001 0.001 4.236 4.236 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.046 4.109 potential_pw2rs 110 12.3 0.008 0.008 3.817 3.872 make_images_data 4110 15.4 0.048 0.052 3.118 3.822 calculate_dm_sparse 110 9.5 0.001 0.001 3.703 3.733 fft3d_ps 1111 13.6 1.067 1.272 3.544 3.712 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.706 3.711 hybrid_alltoall_any 4261 16.3 0.104 0.452 2.636 3.629 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.608 3.617 cp_fm_redistribute_end 48 14.0 1.822 3.563 1.829 3.570 cp_fm_diag_elpa_base 48 14.0 1.660 3.376 1.715 3.451 mp_alltoall_d11v 2046 13.8 2.817 3.343 2.817 3.343 grid_integrate_task_list 110 12.3 3.115 3.343 3.115 3.343 calculate_first_density_matrix 1 7.0 0.001 0.004 3.220 3.225 fft_wrap_pw1pw2_140 451 12.1 0.109 0.117 2.991 3.172 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.067 3.109 cp_fm_cholesky_invert 11 10.9 3.035 3.055 3.035 3.055 mp_sum_l 6594 12.7 2.155 2.911 2.155 2.911 transfer_rs2pw 451 10.6 0.007 0.007 2.497 2.786 transfer_pw2rs 451 13.1 0.005 0.006 2.455 2.510 jit_kernel_multiply 9 16.4 1.210 2.325 1.210 2.325 grid_collocate_task_list 110 9.6 2.167 2.296 2.167 2.296 mp_alltoall_z22v 1111 15.6 2.129 2.248 2.129 2.248 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.234 2.246 dbcsr_complete_redistribute 325 12.2 0.222 0.261 1.954 2.193 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.142 2.161 mp_allgather_i34 2055 14.4 0.916 2.137 0.916 2.137 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.065 2.081 acc_transpose_blocks 24660 15.4 0.117 0.120 1.981 2.033 qs_energies_init_hamiltonians 11 5.9 0.002 0.009 2.013 2.015 make_images_sizes 4110 15.4 0.005 0.005 1.361 1.937 mp_alltoall_i44 4110 16.4 1.356 1.932 1.356 1.932 mp_waitany 10164 13.8 1.546 1.904 1.546 1.904 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=80.213000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.454545, yerr=5.742404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 667.267072E+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 3480 77281. MP_Allreduce 9774 562. 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 0.082 0.107 60.954 60.955 qs_mol_dyn_low 1 2.0 0.004 0.004 60.557 60.584 qs_forces 11 3.9 0.003 0.003 60.083 60.083 qs_energies 11 4.9 0.002 0.002 56.870 56.873 scf_env_do_scf 11 5.9 0.000 0.001 48.541 48.541 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.864 40.865 velocity_verlet 10 3.0 0.001 0.002 32.455 32.470 dbcsr_multiply_generic 2055 12.4 0.115 0.119 30.137 30.484 qs_scf_new_mos 99 7.5 0.001 0.001 26.226 26.365 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.225 26.364 ot_scf_mini 99 9.5 0.002 0.002 24.949 25.093 multiply_cannon 2055 13.4 0.213 0.221 23.498 24.831 multiply_cannon_loop 2055 14.4 0.817 0.850 22.239 23.246 ot_mini 99 10.5 0.001 0.001 14.374 14.521 rebuild_ks_matrix 110 8.3 0.000 0.000 12.337 12.490 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.337 12.490 multiply_cannon_multrec 16440 15.4 3.552 4.578 10.171 11.242 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.850 10.992 mp_waitall_1 139946 16.5 7.772 10.735 7.772 10.735 qs_ot_get_derivative 99 11.5 0.001 0.001 9.824 9.965 multiply_cannon_metrocomm3 16440 15.4 0.044 0.045 4.771 7.629 init_scf_loop 11 6.9 0.000 0.000 7.616 7.616 dbcsr_mm_accdrv_process 34862 16.1 5.632 6.291 6.466 6.798 sum_up_and_integrate 110 10.3 0.001 0.002 6.245 6.259 integrate_v_rspace 110 11.3 0.003 0.003 6.219 6.233 init_scf_run 11 5.9 0.000 0.001 5.957 5.957 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.957 5.957 prepare_preconditioner 11 7.9 0.000 0.000 5.829 5.847 make_preconditioner 11 8.9 0.000 0.000 5.828 5.847 qs_ot_get_p 110 10.4 0.001 0.002 5.636 5.827 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.588 5.599 calculate_rho_elec 110 8.6 0.058 0.058 5.588 5.598 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.260 5.508 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.017 5.497 apply_single 110 13.6 0.000 0.000 5.017 5.497 make_m2s 4110 13.4 0.050 0.051 4.445 4.839 make_images 4110 14.4 0.399 0.518 4.328 4.723 ot_diis_step 99 11.5 0.011 0.011 4.512 4.512 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.312 3.942 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.929 3.934 multiply_cannon_sync_h2d 16440 15.4 3.204 3.873 3.204 3.873 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.549 3.550 grid_integrate_task_list 110 12.3 3.180 3.377 3.180 3.377 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.090 3.099 make_images_data 4110 15.4 0.045 0.049 2.581 3.088 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.058 3.058 hybrid_alltoall_any 4261 16.3 0.108 0.383 2.274 2.994 wfi_extrapolate 11 7.9 0.001 0.001 2.988 2.989 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.968 2.980 cp_fm_diag_elpa_base 48 14.0 2.926 2.943 2.967 2.978 density_rs2pw 110 9.6 0.004 0.004 2.826 2.969 calculate_dm_sparse 110 9.5 0.001 0.001 2.847 2.877 calculate_first_density_matrix 1 7.0 0.000 0.000 2.873 2.874 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.658 2.709 fft_wrap_pw1pw2_140 451 12.1 0.127 0.130 2.632 2.641 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.533 2.614 multiply_cannon_metrocomm4 14385 15.4 0.047 0.054 0.901 2.517 cp_fm_cholesky_invert 11 10.9 2.467 2.479 2.467 2.479 grid_collocate_task_list 110 9.6 2.213 2.443 2.213 2.443 fft3d_ps 1111 13.6 1.081 1.088 2.404 2.415 mp_irecv_dv 48980 15.7 0.825 2.375 0.825 2.375 mp_sum_l 6594 12.7 1.564 2.311 1.564 2.311 mp_alltoall_d11v 2046 13.8 1.952 2.177 1.952 2.177 potential_pw2rs 110 12.3 0.010 0.010 2.078 2.085 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.948 1.949 mp_allgather_i34 2055 14.4 0.567 1.814 0.567 1.814 dbcsr_complete_redistribute 325 12.2 0.320 0.361 1.498 1.803 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.763 1.777 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.685 1.702 acc_transpose_blocks 16440 15.4 0.078 0.080 1.614 1.672 transfer_rs2pw 451 10.6 0.005 0.007 1.343 1.499 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.367 1.468 cp_fm_cholesky_decompose 22 10.9 1.358 1.385 1.358 1.385 jit_kernel_multiply 6 16.7 0.423 1.367 0.423 1.367 mp_waitany 17072 13.8 1.194 1.356 1.194 1.356 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.309 1.318 transfer_pw2rs 451 13.1 0.005 0.005 1.241 1.246 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.933 1.223 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.955000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.181818, yerr=9.398435 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 738.865152E+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 3480 77279. MP_Allreduce 9774 603. 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 0.046 0.061 65.738 65.739 qs_mol_dyn_low 1 2.0 0.004 0.004 65.465 65.474 qs_forces 11 3.9 0.003 0.003 65.361 65.362 qs_energies 11 4.9 0.002 0.002 61.921 61.925 scf_env_do_scf 11 5.9 0.000 0.001 53.352 53.358 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.713 43.714 velocity_verlet 10 3.0 0.018 0.030 36.042 36.045 dbcsr_multiply_generic 2055 12.4 0.123 0.125 31.425 31.640 qs_scf_new_mos 99 7.5 0.001 0.001 28.856 28.958 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.855 28.957 ot_scf_mini 99 9.5 0.002 0.003 27.124 27.215 multiply_cannon 2055 13.4 0.238 0.261 24.006 25.023 multiply_cannon_loop 2055 14.4 1.425 1.481 22.431 23.121 ot_mini 99 10.5 0.001 0.001 15.285 15.408 multiply_cannon_multrec 24660 15.4 4.076 6.738 13.125 14.355 rebuild_ks_matrix 110 8.3 0.000 0.000 12.175 12.271 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.174 12.270 qs_ot_get_derivative 99 11.5 0.001 0.001 11.015 11.110 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.760 10.849 dbcsr_mm_accdrv_process 52304 16.0 7.773 8.950 8.894 9.845 init_scf_loop 11 6.9 0.000 0.000 9.593 9.593 prepare_preconditioner 11 7.9 0.000 0.000 7.824 7.839 make_preconditioner 11 8.9 0.000 0.000 7.824 7.838 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.679 7.497 qs_ot_get_p 110 10.4 0.001 0.001 6.618 6.752 mp_waitall_1 121746 16.5 4.465 6.624 4.465 6.624 sum_up_and_integrate 110 10.3 0.001 0.002 6.329 6.343 integrate_v_rspace 110 11.3 0.003 0.003 6.303 6.316 make_m2s 4110 13.4 0.060 0.062 5.638 6.085 make_images 4110 14.4 0.577 0.697 5.496 5.939 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.912 5.930 calculate_rho_elec 110 8.6 0.077 0.081 5.912 5.929 init_scf_run 11 5.9 0.000 0.001 5.815 5.816 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.815 5.815 qs_ot_p2m_diag 48 11.0 0.054 0.063 4.603 4.617 ot_diis_step 99 11.5 0.011 0.012 4.229 4.229 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.120 4.220 apply_single 110 13.6 0.000 0.000 4.120 4.219 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.019 4.020 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.663 3.708 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.504 3.558 fft_wrap_pw1pw2 1111 11.6 0.013 0.017 3.387 3.426 grid_integrate_task_list 110 12.3 3.299 3.425 3.299 3.425 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.371 3.383 cp_fm_diag_elpa_base 48 14.0 3.300 3.323 3.368 3.379 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.433 3.312 make_images_data 4110 15.4 0.048 0.052 2.734 3.206 calculate_dm_sparse 110 9.5 0.001 0.001 3.151 3.184 hybrid_alltoall_any 4261 16.3 0.122 0.459 2.394 3.181 density_rs2pw 110 9.6 0.004 0.004 3.000 3.149 wfi_extrapolate 11 7.9 0.001 0.001 3.055 3.055 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.979 2.981 cp_fm_upper_to_full 70 14.2 2.088 2.953 2.088 2.953 dbcsr_complete_redistribute 325 12.2 0.381 0.444 2.233 2.939 fft_wrap_pw1pw2_140 451 12.1 0.146 0.149 2.846 2.888 fft3d_ps 1111 13.6 1.128 1.170 2.657 2.686 acc_transpose_blocks 24660 15.4 0.111 0.114 2.481 2.669 calculate_first_density_matrix 1 7.0 0.000 0.000 2.646 2.650 cp_fm_cholesky_invert 11 10.9 2.618 2.628 2.618 2.628 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.546 2.581 multiply_cannon_sync_h2d 24660 15.4 2.377 2.532 2.377 2.532 grid_collocate_task_list 110 9.6 2.266 2.402 2.266 2.402 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.616 2.309 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.242 2.243 mp_alltoall_d11v 2046 13.8 2.015 2.140 2.015 2.140 potential_pw2rs 110 12.3 0.012 0.013 2.106 2.116 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.895 1.925 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.136 1.812 mp_alltoall_i22 605 13.7 1.052 1.768 1.052 1.768 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.716 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.679 1.698 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.662 1.674 acc_transpose_blocks_sync 73980 16.4 1.413 1.571 1.413 1.571 jit_kernel_multiply 8 15.8 0.773 1.557 0.773 1.557 mp_sum_l 6594 12.7 1.084 1.547 1.084 1.547 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.845 1.542 mp_allgather_i34 2055 14.4 0.656 1.532 0.656 1.532 transfer_rs2pw 451 10.6 0.005 0.006 1.355 1.517 cp_fm_cholesky_decompose 22 10.9 1.456 1.508 1.456 1.508 mp_irecv_dv 62702 16.1 0.743 1.462 0.743 1.462 mp_alltoall_z22v 1111 15.6 1.316 1.395 1.316 1.395 mp_waitany 13376 13.8 1.100 1.329 1.100 1.329 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.739000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=700.545455, yerr=9.129011 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 881.430528E+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 258767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3480 77277. MP_Allreduce 9774 644. 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 0.026 0.046 54.323 54.324 qs_mol_dyn_low 1 2.0 0.003 0.004 54.051 54.068 qs_forces 11 3.9 0.003 0.003 53.958 53.959 qs_energies 11 4.9 0.002 0.002 50.333 50.339 scf_env_do_scf 11 5.9 0.000 0.001 42.316 42.316 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.125 35.126 velocity_verlet 10 3.0 0.033 0.033 30.257 30.260 dbcsr_multiply_generic 2055 12.4 0.110 0.112 23.496 23.692 qs_scf_new_mos 99 7.5 0.001 0.001 20.892 20.962 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.892 20.962 ot_scf_mini 99 9.5 0.002 0.002 19.625 19.682 multiply_cannon 2055 13.4 0.236 0.251 17.884 19.076 multiply_cannon_loop 2055 14.4 0.602 0.616 16.606 16.888 rebuild_ks_matrix 110 8.3 0.000 0.000 11.535 11.577 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 11.535 11.577 ot_mini 99 10.5 0.001 0.001 10.883 10.935 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.261 10.298 multiply_cannon_multrec 8220 15.4 3.178 4.553 7.650 8.952 mp_waitall_1 103326 16.6 6.039 7.704 6.039 7.704 qs_ot_get_derivative 99 11.5 0.001 0.001 7.147 7.203 init_scf_loop 11 6.9 0.000 0.000 7.143 7.144 sum_up_and_integrate 110 10.3 0.001 0.002 6.077 6.091 integrate_v_rspace 110 11.3 0.003 0.003 6.049 6.063 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.696 5.706 calculate_rho_elec 110 8.6 0.115 0.116 5.696 5.705 prepare_preconditioner 11 7.9 0.000 0.000 5.487 5.494 make_preconditioner 11 8.9 0.000 0.000 5.487 5.494 dbcsr_mm_accdrv_process 17442 15.9 3.170 4.252 4.331 5.332 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.075 5.149 init_scf_run 11 5.9 0.000 0.001 4.946 4.946 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.946 4.946 qs_ot_get_p 110 10.4 0.001 0.001 4.763 4.830 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 3.174 4.603 make_m2s 4110 13.4 0.038 0.040 4.235 4.483 make_images 4110 14.4 0.646 0.707 4.104 4.348 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.776 3.808 apply_single 110 13.6 0.000 0.000 3.776 3.808 ot_diis_step 99 11.5 0.012 0.012 3.714 3.714 grid_integrate_task_list 110 12.3 3.387 3.507 3.387 3.507 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.375 3.380 fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.361 3.374 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.028 3.029 fft_wrap_pw1pw2_140 451 12.1 0.192 0.195 2.886 2.901 density_rs2pw 110 9.6 0.003 0.004 2.713 2.841 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.656 2.657 hybrid_alltoall_any 4261 16.3 0.202 0.867 2.222 2.647 calculate_dm_sparse 110 9.5 0.001 0.001 2.563 2.610 cp_fm_cholesky_invert 11 10.9 2.594 2.602 2.594 2.602 make_images_data 4110 15.4 0.040 0.046 2.270 2.600 multiply_cannon_sync_h2d 8220 15.4 2.351 2.586 2.351 2.586 grid_collocate_task_list 110 9.6 2.369 2.558 2.369 2.558 fft3d_ps 1111 13.6 1.270 1.289 2.518 2.533 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.527 2.528 wfi_extrapolate 11 7.9 0.001 0.001 2.517 2.517 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.490 2.497 cp_fm_diag_elpa_base 48 14.0 2.434 2.460 2.488 2.496 calculate_first_density_matrix 1 7.0 0.000 0.000 2.333 2.335 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.160 2.179 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.072 2.115 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.787 1.986 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.933 1.963 potential_pw2rs 110 12.3 0.015 0.015 1.866 1.871 mp_alltoall_d11v 2046 13.8 1.692 1.842 1.692 1.842 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.604 1.609 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.481 1.591 dbcsr_complete_redistribute 325 12.2 0.513 0.541 1.465 1.569 mp_allgather_i34 2055 14.4 0.443 1.514 0.443 1.514 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.501 1.513 cp_fm_cholesky_decompose 22 10.9 1.452 1.480 1.452 1.480 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.477 1.444 acc_transpose_blocks 8220 15.4 0.040 0.041 1.386 1.435 mp_irecv_dv 24056 15.7 0.450 1.395 0.450 1.395 qs_create_task_list 11 7.9 0.000 0.000 1.207 1.307 generate_qs_task_list 11 8.9 0.375 0.442 1.207 1.307 transfer_rs2pw 451 10.6 0.005 0.005 1.124 1.284 mp_waitany 9240 13.8 1.054 1.214 1.054 1.214 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.159 1.183 jit_kernel_multiply 6 15.5 0.840 1.098 0.840 1.098 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.324000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=823.545455, yerr=13.587184 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 1.357095E+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 3469 77990. MP_Allreduce 9752 812. 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 0.100 0.122 80.576 80.577 qs_mol_dyn_low 1 2.0 0.005 0.009 80.107 80.117 qs_forces 11 3.9 0.004 0.005 80.026 80.029 qs_energies 11 4.9 0.002 0.002 75.888 75.892 scf_env_do_scf 11 5.9 0.001 0.001 65.764 65.765 velocity_verlet 10 3.0 0.002 0.002 49.103 49.110 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.834 44.836 dbcsr_multiply_generic 2055 12.4 0.125 0.128 30.255 30.398 qs_scf_new_mos 99 7.5 0.001 0.001 27.520 27.606 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.520 27.605 ot_scf_mini 99 9.5 0.002 0.002 25.700 25.772 multiply_cannon 2055 13.4 0.328 0.349 22.856 23.560 multiply_cannon_loop 2055 14.4 0.824 0.842 20.992 21.338 init_scf_loop 11 6.9 0.000 0.000 20.854 20.857 prepare_preconditioner 11 7.9 0.000 0.000 18.850 18.861 make_preconditioner 11 8.9 0.000 0.000 18.850 18.861 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.915 18.352 ot_mini 99 10.5 0.001 0.001 14.537 14.609 rebuild_ks_matrix 110 8.3 0.000 0.001 13.692 13.785 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.015 13.691 13.784 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.423 12.507 cp_fm_upper_to_full 70 14.2 8.291 11.833 8.291 11.833 multiply_cannon_multrec 8220 15.4 4.110 4.251 9.879 10.003 qs_ot_get_derivative 99 11.5 0.001 0.001 9.738 9.814 mp_waitall_1 84994 16.7 7.877 8.915 7.877 8.915 dbcsr_complete_redistribute 325 12.2 0.936 0.954 5.588 7.661 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.025 7.065 calculate_rho_elec 110 8.6 0.227 0.227 7.025 7.064 sum_up_and_integrate 110 10.3 0.002 0.002 6.784 6.800 integrate_v_rspace 110 11.3 0.004 0.004 6.756 6.772 copy_fm_to_dbcsr 174 11.2 0.001 0.001 4.504 6.572 make_m2s 4110 13.4 0.043 0.044 5.507 6.032 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 3.919 5.986 qs_ot_get_p 110 10.4 0.001 0.001 5.796 5.884 init_scf_run 11 5.9 0.000 0.001 5.870 5.870 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.870 5.870 make_images 4110 14.4 0.878 0.930 5.317 5.842 dbcsr_mm_accdrv_process 11614 15.7 3.813 4.131 5.620 5.825 mp_alltoall_i22 605 13.7 3.568 5.665 3.568 5.665 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.892 5.406 apply_single 110 13.6 0.000 0.000 4.891 5.406 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 5.045 5.329 ot_diis_step 99 11.5 0.015 0.016 4.779 4.779 fft_wrap_pw1pw2 1111 11.6 0.015 0.016 4.603 4.624 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.058 4.066 cp_fm_cholesky_invert 11 10.9 4.025 4.036 4.025 4.036 fft_wrap_pw1pw2_140 451 12.1 0.363 0.364 3.998 4.017 grid_integrate_task_list 110 12.3 3.727 3.816 3.727 3.816 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.661 3.665 hybrid_alltoall_any 4261 16.3 0.263 0.572 2.910 3.657 make_images_data 4110 15.4 0.044 0.047 2.936 3.613 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.082 3.549 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.526 3.526 density_rs2pw 110 9.6 0.004 0.004 3.440 3.491 fft3d_ps 1111 13.6 1.822 1.851 3.465 3.487 calculate_dm_sparse 110 9.5 0.001 0.001 3.287 3.312 wfi_extrapolate 11 7.9 0.001 0.001 3.304 3.304 multiply_cannon_sync_h2d 8220 15.4 3.131 3.157 3.131 3.157 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.945 2.948 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.876 2.877 cp_fm_diag_elpa_base 48 14.0 2.572 2.652 2.873 2.874 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.774 2.814 grid_collocate_task_list 110 9.6 2.706 2.741 2.706 2.741 calculate_first_density_matrix 1 7.0 0.000 0.000 2.448 2.449 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.408 2.439 mp_alltoall_d11v 2046 13.8 2.185 2.261 2.185 2.261 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.181 2.243 potential_pw2rs 110 12.3 0.021 0.021 2.231 2.238 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.103 2.196 qs_create_task_list 11 7.9 0.000 0.000 1.885 1.931 generate_qs_task_list 11 8.9 0.734 0.787 1.885 1.931 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.871 1.880 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.845 1.878 cp_fm_cholesky_decompose 22 10.9 1.823 1.847 1.823 1.847 jit_kernel_multiply 10 15.3 1.609 1.815 1.609 1.815 acc_transpose_blocks 8220 15.4 0.041 0.042 1.749 1.795 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.771 1.783 qs_ot_get_orbitals 99 10.5 0.000 0.000 1.678 1.692 mp_allgather_i34 2055 14.4 0.615 1.663 0.615 1.663 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=80.577000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1232.363636, yerr=49.589722 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 631.132160E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4008 67218. MP_Allreduce 11082 797. MP_Sync 86 MP_Alltoall 2210 2474504. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.042 203.922 203.923 qs_mol_dyn_low 1 2.0 0.004 0.004 203.418 203.431 qs_forces 11 3.9 0.005 0.005 203.117 203.119 qs_energies 11 4.9 0.002 0.003 197.543 197.564 scf_env_do_scf 11 5.9 0.001 0.001 181.143 181.159 scf_env_do_scf_inner_loop 116 6.6 0.013 0.033 162.287 162.289 dbcsr_multiply_generic 2485 12.5 0.177 0.181 125.777 126.471 qs_scf_new_mos 116 7.6 0.001 0.001 123.397 123.651 qs_scf_loop_do_ot 116 8.6 0.001 0.001 123.397 123.650 velocity_verlet 10 3.0 0.001 0.002 119.885 119.888 ot_scf_mini 116 9.6 0.003 0.003 116.727 116.991 multiply_cannon 2485 13.5 0.235 0.246 101.716 103.460 multiply_cannon_loop 2485 14.5 2.393 2.462 99.558 101.214 ot_mini 116 10.6 0.001 0.001 66.376 66.656 multiply_cannon_multrec 59640 15.5 31.543 33.717 41.671 43.751 qs_ot_get_derivative 116 11.6 0.001 0.001 41.766 42.038 rebuild_ks_matrix 127 8.3 0.001 0.001 33.442 33.816 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.016 33.441 33.815 mp_waitall_1 264810 16.5 29.106 32.198 29.106 32.198 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.061 30.418 qs_ot_get_p 127 10.4 0.001 0.002 28.286 28.510 multiply_cannon_sync_h2d 59640 15.5 26.196 27.907 26.196 27.907 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.156 25.008 apply_single 127 13.6 0.001 0.001 24.155 25.008 ot_diis_step 116 11.6 0.007 0.008 24.351 24.354 qs_ot_p2m_diag 82 11.4 0.078 0.090 21.758 21.832 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.587 19.799 init_scf_loop 11 6.9 0.000 0.000 18.776 18.777 cp_dbcsr_syevd 82 12.4 0.005 0.005 18.753 18.754 multiply_cannon_metrocomm3 59640 15.5 0.115 0.119 16.047 17.935 cp_fm_diag_elpa 82 13.4 0.000 0.000 15.723 15.763 cp_fm_diag_elpa_base 82 14.4 15.672 15.717 15.717 15.755 make_m2s 4970 13.5 0.105 0.114 13.836 14.297 prepare_preconditioner 11 7.9 0.000 0.000 14.157 14.206 make_preconditioner 11 8.9 0.000 0.000 14.157 14.206 make_images 4970 14.5 0.395 0.416 13.651 14.124 sum_up_and_integrate 127 10.3 0.002 0.004 13.678 13.692 integrate_v_rspace 127 11.3 0.004 0.004 13.619 13.638 make_full_inverse_cholesky 11 9.9 0.000 0.000 13.398 13.571 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.647 12.829 calculate_rho_elec 127 8.7 0.045 0.063 12.646 12.828 init_scf_run 11 5.9 0.000 0.001 12.347 12.348 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.347 12.347 dbcsr_mm_accdrv_process 123452 16.2 4.669 4.838 9.698 10.669 mp_sum_l 7884 12.9 8.978 10.555 8.978 10.555 wfi_extrapolate 11 7.9 0.001 0.001 8.858 8.858 calculate_dm_sparse 127 9.5 0.001 0.001 8.611 8.696 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.146 8.258 multiply_cannon_metrocomm1 59640 15.5 0.093 0.096 6.563 8.236 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.118 8.215 cp_fm_cholesky_invert 11 10.9 8.023 8.041 8.023 8.041 make_images_data 4970 15.5 0.064 0.071 6.750 7.729 grid_integrate_task_list 127 12.3 7.003 7.414 7.003 7.414 hybrid_alltoall_any 5155 16.4 0.291 2.239 5.939 7.154 density_rs2pw 127 9.7 0.005 0.006 6.271 6.964 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.778 6.789 fft_wrap_pw1pw2 1281 11.7 0.017 0.024 6.437 6.696 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.826 5.933 mp_alltoall_d11v 2401 14.1 4.538 5.747 4.538 5.747 fft_wrap_pw1pw2_140 519 12.2 0.231 0.241 5.547 5.742 fft3d_ps 1281 13.7 2.070 2.557 5.269 5.474 grid_collocate_task_list 127 9.7 4.796 5.182 4.796 5.182 potential_pw2rs 127 12.3 0.009 0.010 4.256 4.283 mp_sum_d 4453 12.1 3.384 4.100 3.384 4.100 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.923000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.363636, yerr=6.852640 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 859.635712E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4004 67737. MP_Allreduce 11071 960. MP_Sync 86 MP_Alltoall 1955 6063492. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.040 182.158 182.161 qs_mol_dyn_low 1 2.0 0.011 0.035 181.530 181.547 qs_forces 11 3.9 0.005 0.005 181.317 181.319 qs_energies 11 4.9 0.002 0.003 174.546 174.558 scf_env_do_scf 11 5.9 0.001 0.001 157.986 158.002 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 131.665 131.668 velocity_verlet 10 3.0 0.012 0.035 111.901 111.916 dbcsr_multiply_generic 2485 12.5 0.186 0.192 96.985 98.198 qs_scf_new_mos 116 7.6 0.001 0.001 93.632 94.150 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.631 94.150 ot_scf_mini 116 9.6 0.004 0.004 88.854 89.444 multiply_cannon 2485 13.5 0.500 0.558 76.976 81.638 multiply_cannon_loop 2485 14.5 1.553 1.613 73.575 76.415 ot_mini 116 10.6 0.001 0.001 49.978 50.485 mp_waitall_1 212858 16.6 23.922 39.531 23.922 39.531 multiply_cannon_multrec 29820 15.5 20.723 25.926 31.420 37.115 rebuild_ks_matrix 127 8.3 0.001 0.001 32.211 32.930 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.020 32.210 32.929 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.960 29.610 multiply_cannon_metrocomm3 29820 15.5 0.095 0.101 15.622 29.195 qs_ot_get_derivative 116 11.6 0.001 0.002 28.215 28.798 init_scf_loop 11 6.9 0.000 0.000 26.222 26.224 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.927 23.133 apply_single 127 13.6 0.001 0.001 21.927 23.133 prepare_preconditioner 11 7.9 0.000 0.000 21.864 21.942 make_preconditioner 11 8.9 0.000 0.000 21.864 21.942 qs_ot_get_p 127 10.4 0.001 0.003 21.050 21.692 ot_diis_step 116 11.6 0.014 0.015 21.583 21.585 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.742 21.132 multiply_cannon_sync_h2d 29820 15.5 17.835 20.778 17.835 20.778 qs_ot_p2m_diag 82 11.4 0.186 0.214 16.133 16.170 make_m2s 4970 13.5 0.087 0.093 14.029 15.731 make_images 4970 14.5 1.153 1.356 13.814 15.516 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.936 14.936 sum_up_and_integrate 127 10.3 0.002 0.004 13.651 13.677 integrate_v_rspace 127 11.3 0.003 0.004 13.591 13.618 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.893 12.925 calculate_rho_elec 127 8.7 0.087 0.105 12.893 12.925 cp_fm_cholesky_invert 11 10.9 11.990 12.026 11.990 12.026 init_scf_run 11 5.9 0.000 0.001 11.697 11.698 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.696 11.698 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.175 11.597 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.472 11.506 cp_fm_diag_elpa_base 82 14.4 11.292 11.329 11.462 11.492 multiply_cannon_metrocomm4 27335 15.5 0.104 0.117 3.825 10.848 dbcsr_mm_accdrv_process 61726 16.2 5.453 6.230 10.144 10.686 mp_irecv_dv 68888 16.3 3.618 10.444 3.618 10.444 make_images_data 4970 15.5 0.064 0.075 8.269 10.354 hybrid_alltoall_any 5155 16.4 0.345 1.504 7.224 10.038 wfi_extrapolate 11 7.9 0.001 0.003 8.272 8.272 grid_integrate_task_list 127 12.3 7.101 7.486 7.101 7.486 fft_wrap_pw1pw2 1281 11.7 0.019 0.023 7.349 7.418 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.282 7.087 density_rs2pw 127 9.7 0.006 0.006 6.512 6.982 calculate_dm_sparse 127 9.5 0.001 0.001 6.480 6.640 fft_wrap_pw1pw2_140 519 12.2 0.247 0.256 6.434 6.503 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.383 6.393 mp_sum_l 7884 12.9 4.224 6.244 4.224 6.244 fft3d_ps 1281 13.7 2.743 2.911 5.809 5.877 cp_fm_cholesky_decompose 22 10.9 5.649 5.743 5.649 5.743 mp_alltoall_d11v 2401 14.1 4.780 5.675 4.780 5.675 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.400 5.598 grid_collocate_task_list 127 9.7 4.970 5.420 4.970 5.420 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.339 5.414 mp_allgather_i34 2485 14.5 1.920 4.904 1.920 4.904 potential_pw2rs 127 12.3 0.014 0.015 4.209 4.228 dbcsr_complete_redistribute 393 12.7 0.716 0.886 3.285 3.973 mp_sum_d 4451 12.1 2.622 3.932 2.622 3.932 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.659 3.730 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=182.161000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=817.818182, yerr=5.095777 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.033298E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889582784 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4037 67188. MP_Allreduce 11152 997. MP_Sync 87 MP_Alltoall 1724 9394160. 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 0.029 0.059 170.451 170.452 qs_mol_dyn_low 1 2.0 0.031 0.091 169.816 169.836 qs_forces 11 3.9 0.011 0.039 169.572 169.605 qs_energies 11 4.9 0.005 0.034 163.038 163.083 scf_env_do_scf 11 5.9 0.001 0.002 146.886 146.887 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 117.917 117.918 velocity_verlet 10 3.0 0.014 0.073 107.171 107.180 dbcsr_multiply_generic 2527 12.6 0.191 0.195 82.772 84.068 qs_scf_new_mos 118 7.6 0.001 0.001 80.969 81.343 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.968 81.342 ot_scf_mini 118 9.6 0.003 0.004 76.725 77.148 multiply_cannon 2527 13.6 0.516 0.540 63.196 67.711 multiply_cannon_loop 2527 14.6 1.139 1.205 59.908 62.956 ot_mini 118 10.6 0.001 0.001 42.993 43.405 mp_waitall_1 171878 16.6 24.562 33.555 24.562 33.555 rebuild_ks_matrix 129 8.3 0.001 0.001 30.505 31.070 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.022 30.505 31.069 init_scf_loop 11 6.9 0.003 0.024 28.866 28.867 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.588 28.106 multiply_cannon_multrec 20216 15.6 13.240 16.286 22.861 25.831 prepare_preconditioner 11 7.9 0.000 0.000 24.848 24.898 make_preconditioner 11 8.9 0.000 0.002 24.848 24.897 multiply_cannon_metrocomm3 20216 15.6 0.060 0.063 15.343 24.643 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.878 23.821 qs_ot_get_derivative 118 11.6 0.001 0.002 23.326 23.749 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.828 20.892 apply_single 129 13.6 0.001 0.001 19.827 20.892 ot_diis_step 118 11.6 0.018 0.018 19.555 19.555 qs_ot_get_p 129 10.4 0.001 0.001 18.966 19.437 make_m2s 5054 13.6 0.079 0.086 14.434 15.962 make_images 5054 14.6 1.154 1.231 14.196 15.723 multiply_cannon_sync_h2d 20216 15.6 13.706 15.307 13.706 15.307 qs_ot_p2m_diag 83 11.4 0.266 0.273 14.603 14.612 sum_up_and_integrate 129 10.3 0.002 0.006 13.720 13.744 integrate_v_rspace 129 11.3 0.003 0.004 13.659 13.684 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.544 13.545 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.077 13.120 calculate_rho_elec 129 8.7 0.133 0.147 13.077 13.120 cp_fm_cholesky_invert 11 10.9 11.951 11.971 11.951 11.971 init_scf_run 11 5.9 0.000 0.001 10.698 10.699 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.697 10.699 make_images_data 5054 15.6 0.062 0.071 8.549 10.527 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.184 10.206 cp_fm_diag_elpa_base 83 14.4 9.921 10.017 10.181 10.203 hybrid_alltoall_any 5240 16.5 0.456 2.091 7.444 9.774 multiply_cannon_metrocomm4 17689 15.6 0.066 0.078 3.490 9.419 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.081 9.389 dbcsr_mm_accdrv_process 41830 16.2 5.822 6.245 9.073 9.285 mp_irecv_dv 50625 16.2 3.357 9.148 3.357 9.148 grid_integrate_task_list 129 12.3 7.353 7.816 7.353 7.816 fft_wrap_pw1pw2 1301 11.7 0.019 0.024 7.607 7.708 wfi_extrapolate 11 7.9 0.002 0.010 7.393 7.394 density_rs2pw 129 9.7 0.005 0.007 6.465 6.808 fft_wrap_pw1pw2_140 527 12.2 0.289 0.302 6.687 6.806 calculate_dm_sparse 129 9.5 0.001 0.001 5.941 6.056 cp_fm_cholesky_decompose 22 10.9 5.980 6.030 5.980 6.030 fft3d_ps 1301 13.7 2.792 3.026 5.884 5.955 dbcsr_complete_redistribute 395 12.7 1.051 1.132 4.424 5.628 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.573 5.582 grid_collocate_task_list 129 9.7 5.198 5.575 5.198 5.575 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.736 5.443 mp_alltoall_d11v 2423 14.1 4.579 5.257 4.579 5.257 mp_sum_l 8010 12.9 3.305 4.964 3.305 4.964 cp_fm_upper_to_full 105 14.8 3.912 4.894 3.912 4.894 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.584 4.738 mp_allgather_i34 2527 14.6 1.759 4.714 1.759 4.714 copy_fm_to_dbcsr 209 11.7 0.002 0.003 3.224 4.449 qs_energies_init_hamiltonians 11 5.9 0.019 0.038 4.117 4.157 potential_pw2rs 129 12.3 0.020 0.022 4.103 4.110 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.938 3.968 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.451 3.501 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=170.452000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=981.727273, yerr=4.807020 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 1.113014E+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 4050 66972. MP_Allreduce 11184 1079. 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 0.015 0.033 181.091 181.093 qs_mol_dyn_low 1 2.0 0.012 0.067 180.662 180.684 qs_forces 11 3.9 0.004 0.005 180.439 180.449 qs_energies 11 4.9 0.029 0.041 173.319 173.328 scf_env_do_scf 11 5.9 0.001 0.001 156.007 156.023 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 118.517 118.519 velocity_verlet 10 3.0 0.015 0.032 117.951 117.960 dbcsr_multiply_generic 2529 12.6 0.201 0.212 82.717 83.437 qs_scf_new_mos 118 7.6 0.001 0.001 82.062 82.385 qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.061 82.385 ot_scf_mini 118 9.6 0.003 0.003 77.238 77.589 multiply_cannon 2529 13.6 0.558 0.598 56.594 59.387 multiply_cannon_loop 2529 14.6 1.876 1.945 52.893 54.369 ot_mini 118 10.6 0.001 0.001 43.889 44.223 init_scf_loop 11 6.9 0.000 0.000 37.359 37.362 prepare_preconditioner 11 7.9 0.000 0.000 33.228 33.261 make_preconditioner 11 8.9 0.000 0.000 33.228 33.261 make_full_inverse_cholesky 11 9.9 0.017 0.023 28.378 32.013 multiply_cannon_multrec 30348 15.6 13.744 18.951 26.818 31.726 rebuild_ks_matrix 129 8.3 0.001 0.001 29.797 30.081 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 29.796 30.080 mp_waitall_1 149172 16.7 17.845 27.703 17.845 27.703 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.914 27.160 qs_ot_get_derivative 118 11.6 0.001 0.002 23.849 24.206 make_m2s 5058 13.6 0.094 0.098 21.592 22.666 make_images 5058 14.6 2.027 2.457 21.278 22.354 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.498 20.085 apply_single 129 13.6 0.001 0.001 19.498 20.084 ot_diis_step 118 11.6 0.018 0.019 19.915 19.916 qs_ot_get_p 129 10.4 0.002 0.002 19.115 19.483 multiply_cannon_metrocomm3 30348 15.6 0.049 0.051 6.408 15.027 qs_ot_p2m_diag 84 11.4 0.348 0.395 14.719 14.773 sum_up_and_integrate 129 10.3 0.002 0.005 13.906 13.933 integrate_v_rspace 129 11.3 0.003 0.004 13.844 13.870 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.437 13.479 calculate_rho_elec 129 8.7 0.175 0.191 13.436 13.478 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.280 13.281 dbcsr_mm_accdrv_process 62780 16.2 8.576 9.383 12.636 13.190 make_images_data 5058 15.6 0.065 0.071 11.511 13.053 cp_fm_upper_to_full 106 14.8 8.794 12.541 8.794 12.541 cp_fm_cholesky_invert 11 10.9 12.200 12.223 12.200 12.223 hybrid_alltoall_any 5245 16.5 0.535 2.219 10.308 12.097 multiply_cannon_sync_h2d 30348 15.6 10.566 11.306 10.566 11.306 init_scf_run 11 5.9 0.000 0.001 11.203 11.205 scf_env_initial_rho_setup 11 6.9 0.016 0.044 11.203 11.204 dbcsr_complete_redistribute 397 12.7 1.452 1.558 7.749 10.633 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.184 10.453 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.045 10.058 cp_fm_diag_elpa_base 84 14.4 9.549 9.683 10.038 10.050 copy_fm_to_dbcsr 210 11.7 0.001 0.002 6.299 9.142 fft_wrap_pw1pw2 1301 11.7 0.018 0.023 7.914 7.968 grid_integrate_task_list 129 12.3 7.627 7.924 7.627 7.924 transfer_fm_to_dbcsr 11 9.9 0.002 0.008 4.829 7.644 wfi_extrapolate 11 7.9 0.001 0.003 7.622 7.622 multiply_cannon_metrocomm4 25290 15.6 0.080 0.091 2.797 7.540 mp_irecv_dv 76751 16.2 2.641 7.261 2.641 7.261 fft_wrap_pw1pw2_140 527 12.2 0.330 0.338 6.966 7.058 mp_alltoall_i22 720 14.1 4.183 7.011 4.183 7.011 density_rs2pw 129 9.7 0.005 0.005 6.367 6.735 calculate_dm_sparse 129 9.5 0.001 0.001 6.576 6.661 fft3d_ps 1301 13.7 2.958 3.001 6.086 6.151 cp_fm_cholesky_decompose 22 10.9 6.114 6.143 6.114 6.143 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.877 5.927 grid_collocate_task_list 129 9.7 5.326 5.761 5.326 5.761 mp_alltoall_d11v 2429 14.1 5.146 5.465 5.146 5.465 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.577 4.677 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.571 4.657 qs_energies_init_hamiltonians 11 5.9 0.005 0.023 4.553 4.554 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.403 4.477 potential_pw2rs 129 12.3 0.022 0.022 4.080 4.088 dbcsr_special_finalize 12645 15.6 0.067 0.070 3.547 3.724 mp_sum_l 8016 12.9 2.593 3.676 2.593 3.676 mp_allgather_i34 2529 14.6 1.747 3.666 1.747 3.666 dbcsr_merge_single_wm 12645 16.6 0.324 0.342 3.455 3.630 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=181.093000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1049.909091, yerr=16.538960 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/19/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 5.865088E+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 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.445712E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350154512 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 755071. MP_ISend 40068 2102573. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3999 67810. MP_Allreduce 11057 1167. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.070 164.383 164.383 qs_mol_dyn_low 1 2.0 0.003 0.004 163.906 163.920 qs_forces 11 3.9 0.004 0.005 163.795 163.801 qs_energies 11 4.9 0.002 0.003 156.423 156.431 scf_env_do_scf 11 5.9 0.001 0.001 138.894 138.904 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 108.156 108.158 velocity_verlet 10 3.0 0.002 0.002 106.195 106.199 dbcsr_multiply_generic 2507 12.6 0.190 0.194 72.704 73.143 qs_scf_new_mos 117 7.6 0.001 0.001 71.863 71.975 qs_scf_loop_do_ot 117 8.6 0.001 0.001 71.862 71.974 ot_scf_mini 117 9.6 0.003 0.004 67.440 67.527 multiply_cannon 2507 13.6 0.563 0.609 54.118 57.428 multiply_cannon_loop 2507 14.6 0.807 0.834 51.190 52.168 ot_mini 117 10.6 0.001 0.001 37.702 37.785 mp_waitall_1 125778 16.7 24.912 31.146 24.912 31.146 init_scf_loop 11 6.9 0.000 0.000 30.582 30.585 rebuild_ks_matrix 128 8.3 0.001 0.001 29.080 29.207 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.079 29.206 prepare_preconditioner 11 7.9 0.000 0.000 26.713 26.726 make_preconditioner 11 8.9 0.000 0.000 26.713 26.726 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.531 26.652 make_full_inverse_cholesky 11 9.9 0.021 0.027 24.805 25.086 multiply_cannon_multrec 10028 15.6 10.450 14.578 18.444 21.394 qs_ot_get_derivative 117 11.6 0.002 0.002 20.721 20.812 multiply_cannon_metrocomm3 10028 15.6 0.024 0.026 12.647 19.703 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 17.003 17.157 apply_single 128 13.6 0.001 0.001 17.002 17.157 qs_ot_get_p 128 10.4 0.002 0.002 17.041 17.140 ot_diis_step 117 11.6 0.020 0.020 16.914 16.914 make_m2s 5014 13.6 0.066 0.071 14.749 15.561 make_images 5014 14.6 2.161 2.574 14.440 15.252 cp_fm_cholesky_invert 11 10.9 14.645 14.656 14.645 14.656 sum_up_and_integrate 128 10.3 0.002 0.002 13.802 13.846 integrate_v_rspace 128 11.3 0.004 0.004 13.741 13.789 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.476 13.492 calculate_rho_elec 128 8.7 0.257 0.268 13.475 13.491 qs_ot_p2m_diag 83 11.4 0.495 0.501 13.281 13.298 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.108 12.109 multiply_cannon_sync_h2d 10028 15.6 10.928 11.458 10.928 11.458 init_scf_run 11 5.9 0.000 0.001 10.722 10.722 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.722 10.722 hybrid_alltoall_any 5200 16.5 0.847 3.781 8.352 9.780 make_images_data 5014 15.6 0.054 0.066 8.496 9.749 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.189 9.200 cp_fm_diag_elpa_base 83 14.4 8.951 9.027 9.185 9.196 dbcsr_mm_accdrv_process 20762 16.1 3.129 4.810 7.644 8.590 fft_wrap_pw1pw2 1291 11.7 0.017 0.019 8.082 8.107 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.048 8.105 grid_integrate_task_list 128 12.3 7.775 8.084 7.775 8.084 multiply_cannon_metrocomm1 10028 15.6 0.030 0.031 4.534 7.320 fft_wrap_pw1pw2_140 523 12.2 0.431 0.437 7.119 7.149 wfi_extrapolate 11 7.9 0.001 0.001 7.144 7.144 cp_fm_cholesky_decompose 22 10.9 6.533 6.597 6.533 6.597 calculate_dm_sparse 128 9.5 0.001 0.001 6.477 6.533 density_rs2pw 128 9.7 0.005 0.005 6.186 6.418 fft3d_ps 1291 13.7 3.108 3.219 6.050 6.086 grid_collocate_task_list 128 9.7 5.567 5.803 5.567 5.803 dbcsr_complete_redistribute 395 12.7 1.993 2.019 5.103 5.429 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.375 5.402 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.284 5.286 mp_alltoall_d11v 2415 14.1 4.614 5.048 4.614 5.048 mp_allgather_i34 2507 14.6 1.104 4.582 1.104 4.582 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.243 4.315 potential_pw2rs 128 12.3 0.026 0.027 3.947 3.953 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.590 3.876 multiply_cannon_metrocomm4 7521 15.6 0.025 0.027 1.733 3.708 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.581 3.656 mp_irecv_dv 28860 15.9 1.693 3.633 1.693 3.633 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.563 3.588 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.252 3.584 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.465 3.534 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.454 3.469 calculate_first_density_matrix 1 7.0 0.000 0.000 3.335 3.339 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=164.383000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1332.272727, yerr=27.323286 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 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 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243766E+12 0.0% 0.0% 100.0% flops max/rank 11.787405E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547424 0.0% 0.0% 100.0% number of processed stacks 1982128 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.0 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 2.904969E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101360 MPI messages size (bytes): total size 1.145137E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.297725E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45848 35601252352 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4048 67935. MP_Allreduce 11179 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.039 267.934 267.934 qs_mol_dyn_low 1 2.0 0.003 0.004 267.291 267.343 qs_forces 11 3.9 0.004 0.005 266.768 266.770 qs_energies 11 4.9 0.002 0.002 257.627 257.636 scf_env_do_scf 11 5.9 0.001 0.001 233.811 233.829 velocity_verlet 10 3.0 0.012 0.013 184.746 184.806 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 146.747 146.751 qs_scf_new_mos 118 7.6 0.001 0.001 98.029 98.072 qs_scf_loop_do_ot 118 8.6 0.001 0.001 98.029 98.072 ot_scf_mini 118 9.6 0.003 0.004 92.979 92.983 init_scf_loop 11 6.9 0.000 0.000 86.713 86.719 dbcsr_multiply_generic 2534 12.6 0.223 0.228 86.086 86.441 prepare_preconditioner 11 7.9 0.000 0.000 81.653 81.663 make_preconditioner 11 8.9 0.000 0.000 81.653 81.663 make_full_inverse_cholesky 11 9.9 0.037 0.039 64.760 78.692 multiply_cannon 2534 13.6 0.686 0.725 60.220 62.033 multiply_cannon_loop 2534 14.6 1.055 1.073 55.949 57.474 cp_fm_upper_to_full 106 14.8 34.834 50.108 34.834 50.108 ot_mini 118 10.6 0.001 0.001 46.430 46.438 rebuild_ks_matrix 129 8.3 0.001 0.001 37.103 37.114 qs_ks_build_kohn_sham_matrix 129 9.3 0.019 0.021 37.103 37.113 mp_waitall_1 104780 16.8 30.888 36.161 30.888 36.161 qs_ks_update_qs_env 129 7.6 0.001 0.001 34.437 34.457 dbcsr_complete_redistribute 397 12.7 3.782 3.852 23.974 32.674 qs_ot_get_p 129 10.4 0.002 0.002 30.836 30.854 copy_fm_to_dbcsr 210 11.7 0.001 0.002 19.834 28.466 qs_ot_get_derivative 118 11.6 0.002 0.002 26.808 26.812 qs_ot_p2m_diag 84 11.4 0.890 0.894 26.119 26.141 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 16.851 25.404 cp_dbcsr_syevd 84 12.4 0.006 0.006 24.103 24.107 mp_alltoall_i22 720 14.1 14.456 23.064 14.456 23.064 make_m2s 5068 13.6 0.075 0.076 21.286 22.820 make_images 5068 14.6 3.112 3.313 20.801 22.337 multiply_cannon_metrocomm3 10136 15.6 0.024 0.025 19.035 20.428 cp_fm_diag_elpa 84 13.4 0.000 0.000 20.047 20.048 cp_fm_diag_elpa_base 84 14.4 16.982 18.183 20.041 20.042 cp_fm_cholesky_invert 11 10.9 19.799 19.813 19.799 19.813 ot_diis_step 118 11.6 0.022 0.022 19.598 19.598 qs_rho_update_rho_low 129 7.7 0.001 0.001 19.213 19.225 calculate_rho_elec 129 8.7 0.486 0.486 19.213 19.224 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 18.890 19.124 apply_single 129 13.6 0.001 0.001 18.889 19.124 multiply_cannon_multrec 10136 15.6 10.414 12.304 18.468 18.625 sum_up_and_integrate 129 10.3 0.002 0.002 18.220 18.304 integrate_v_rspace 129 11.3 0.004 0.004 18.157 18.241 make_images_data 5068 15.6 0.062 0.068 12.333 15.219 hybrid_alltoall_any 5255 16.5 1.320 3.067 12.182 15.055 multiply_cannon_sync_h2d 10136 15.6 14.421 14.448 14.421 14.448 fft_wrap_pw1pw2 1301 11.7 0.020 0.021 13.316 13.339 init_scf_run 11 5.9 0.000 0.001 13.228 13.229 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.228 13.229 fft_wrap_pw1pw2_140 527 12.2 0.830 0.832 11.537 11.558 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.852 10.855 fft3d_ps 1301 13.7 4.024 4.052 10.604 10.629 mp_alltoall_d11v 2429 14.1 10.158 10.266 10.158 10.266 wfi_extrapolate 11 7.9 0.001 0.001 9.786 9.787 dbcsr_mm_accdrv_process 20954 16.1 4.413 6.211 7.800 9.712 density_rs2pw 129 9.7 0.005 0.005 9.293 9.364 grid_integrate_task_list 129 12.3 8.628 8.838 8.628 8.838 cp_fm_cholesky_decompose 22 10.9 8.448 8.489 8.448 8.489 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.230 8.231 calculate_dm_sparse 129 9.5 0.001 0.001 7.046 7.093 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.890 7.025 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.903 6.976 grid_collocate_task_list 129 9.7 6.468 6.546 6.468 6.546 mp_alltoall_z22v 1301 15.7 5.927 5.960 5.927 5.960 potential_pw2rs 129 12.3 0.040 0.040 5.808 5.822 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.239 5.616 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=267.934000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2611.454545, yerr=149.599686 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 1.270579E+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 1033 290947. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 22543012. 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 0.036 0.053 85.356 85.358 qs_energies 1 2.0 0.000 0.000 84.763 84.769 ls_scf 1 3.0 0.000 0.000 83.715 83.721 dbcsr_multiply_generic 111 6.7 0.017 0.034 72.550 72.739 multiply_cannon 111 7.7 0.017 0.020 55.847 56.754 multiply_cannon_loop 111 8.7 0.227 0.247 52.486 53.679 ls_scf_main 1 4.0 0.000 0.000 52.284 52.295 density_matrix_trs4 2 5.0 0.002 0.003 46.704 46.806 ls_scf_init_scf 1 4.0 0.007 0.018 28.376 28.394 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.203 27.258 mp_waitall_1 11031 10.9 22.535 25.884 22.535 25.884 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.012 25.002 25.018 multiply_cannon_multrec 2664 9.7 8.112 8.873 15.614 17.385 multiply_cannon_sync_h2d 2664 9.7 13.435 15.519 13.435 15.519 make_m2s 222 7.7 0.009 0.011 13.141 13.591 make_images 222 8.7 0.099 0.110 13.118 13.571 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.759 12.386 make_images_data 222 9.7 0.004 0.005 7.678 8.159 dbcsr_mm_accdrv_process 4760 10.4 0.595 0.722 7.122 8.117 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.441 8.072 hybrid_alltoall_any 227 10.6 0.215 1.829 6.670 7.841 dbcsr_mm_accdrv_process_sort 4760 11.4 6.328 7.262 6.328 7.262 calculate_norms 4752 9.8 5.510 6.252 5.510 6.252 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.062 5.195 mp_sum_l 887 5.1 3.038 4.061 3.038 4.061 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.057 3.844 mp_irecv_dv 6231 10.9 2.041 3.810 2.041 3.810 make_images_sizes 222 9.7 0.000 0.000 0.707 3.617 mp_alltoall_i44 222 10.7 0.707 3.617 0.707 3.617 arnoldi_extremal 4 6.8 0.000 0.000 3.245 3.275 arnoldi_normal_ev 4 7.8 0.001 0.002 3.245 3.275 build_subspace 16 8.4 0.009 0.012 3.139 3.141 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.269 3.064 ls_scf_post 1 4.0 0.000 0.000 3.055 3.062 ls_scf_store_result 1 5.0 0.000 0.000 2.871 2.913 dbcsr_special_finalize 555 9.7 0.005 0.007 2.398 2.728 dbcsr_merge_single_wm 555 10.7 0.460 0.584 2.390 2.720 make_images_pack 222 9.7 2.210 2.629 2.212 2.631 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.314 2.555 dbcsr_sort_data 658 11.4 2.187 2.480 2.187 2.480 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.451 2.065 2.453 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.301 2.393 buffer_matrices_ensure_size 222 8.7 1.749 2.054 1.749 2.054 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.839 1.857 rebuild_ks_matrix 3 7.3 0.000 0.000 1.830 1.848 qs_ks_build_kohn_sham_matrix 3 8.3 0.019 0.047 1.830 1.848 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.358000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1136.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 2.189742E+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 1033 301899. MP_Allreduce 3138 10075. 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 0.040 0.073 98.615 98.617 qs_energies 1 2.0 0.003 0.022 98.031 98.057 ls_scf 1 3.0 0.001 0.009 96.634 96.645 dbcsr_multiply_generic 111 6.7 0.015 0.016 82.260 82.551 multiply_cannon 111 7.7 0.028 0.044 60.667 64.943 multiply_cannon_loop 111 8.7 0.136 0.146 57.937 61.305 ls_scf_main 1 4.0 0.001 0.017 54.612 54.618 density_matrix_trs4 2 5.0 0.003 0.019 48.830 49.043 ls_scf_init_scf 1 4.0 0.000 0.002 38.286 38.321 ls_scf_init_matrix_S 1 5.0 0.000 0.002 36.792 36.898 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 34.393 34.403 mp_waitall_1 9105 10.9 21.940 31.627 21.940 31.627 multiply_cannon_multrec 1332 9.7 13.323 18.283 22.721 28.909 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 12.063 20.434 make_m2s 222 7.7 0.006 0.008 15.239 15.769 make_images 222 8.7 1.371 1.701 15.209 15.740 dbcsr_mm_accdrv_process 4041 10.4 0.340 0.550 8.995 10.560 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.644 10.484 dbcsr_mm_accdrv_process_sort 4041 11.4 8.509 10.027 8.509 10.027 make_images_data 222 9.7 0.004 0.005 8.878 9.727 hybrid_alltoall_any 227 10.6 0.541 2.575 8.264 9.512 compute_matrix_preconditioner 1 6.0 0.000 0.001 8.672 8.677 acc_transpose_blocks 1332 9.7 0.008 0.009 7.139 8.138 acc_transpose_blocks_kernels 1332 10.7 0.020 0.022 7.062 8.059 jit_kernel_transpose 1 13.0 7.042 8.038 7.042 8.038 mp_sum_l 887 5.1 4.904 7.839 4.904 7.839 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.201 7.796 mp_irecv_dv 3311 11.0 3.181 7.737 3.181 7.737 calculate_norms 2376 9.8 6.054 6.800 6.054 6.800 multiply_cannon_sync_h2d 1332 9.7 4.849 6.268 4.849 6.268 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.666 6.092 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.949 5.206 arnoldi_extremal 4 6.8 0.000 0.000 4.764 4.780 arnoldi_normal_ev 4 7.8 0.001 0.005 4.764 4.780 build_subspace 16 8.4 0.014 0.021 4.510 4.514 ls_scf_post 1 4.0 0.001 0.011 3.734 3.744 ls_scf_store_result 1 5.0 0.000 0.000 3.450 3.558 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.173 3.428 dbcsr_matrix_vector_mult_local 304 10.0 2.742 3.222 2.744 3.224 mp_allgather_i34 111 8.7 0.715 2.927 0.715 2.927 ls_scf_dm_to_ks 2 5.0 0.001 0.033 2.648 2.774 dbcsr_data_new 4174 10.1 2.120 2.399 2.120 2.399 make_images_pack 222 9.7 1.822 2.143 1.825 2.146 dbcsr_sort_data 436 11.2 1.828 2.135 1.828 2.135 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.975 2.009 rebuild_ks_matrix 3 7.3 0.000 0.000 1.962 1.997 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.040 1.962 1.997 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=98.617000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1831.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 2.936127E+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 1033 300682. MP_Allreduce 3138 10896. 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 0.068 0.101 99.999 100.005 qs_energies 1 2.0 0.000 0.000 98.760 98.774 ls_scf 1 3.0 0.001 0.012 97.347 97.362 dbcsr_multiply_generic 111 6.7 0.016 0.018 82.009 82.328 multiply_cannon 111 7.7 0.035 0.099 59.370 63.825 multiply_cannon_loop 111 8.7 0.117 0.131 56.626 59.649 ls_scf_main 1 4.0 0.003 0.021 55.777 55.782 density_matrix_trs4 2 5.0 0.002 0.003 49.841 50.073 ls_scf_init_scf 1 4.0 0.000 0.001 37.944 37.946 ls_scf_init_matrix_S 1 5.0 0.000 0.000 36.728 36.798 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 34.407 34.424 mp_waitall_1 7281 11.0 23.916 32.280 23.916 32.280 multiply_cannon_multrec 888 9.7 12.728 15.339 21.425 25.020 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.978 20.705 make_m2s 222 7.7 0.006 0.007 16.418 17.116 make_images 222 8.7 1.584 1.852 16.380 17.078 make_images_data 222 9.7 0.004 0.005 9.603 10.523 hybrid_alltoall_any 227 10.6 0.640 2.952 9.020 10.348 dbcsr_mm_accdrv_process 3754 10.4 0.314 0.498 8.221 9.503 dbcsr_mm_accdrv_process_sort 3754 11.4 7.783 9.005 7.783 9.005 compute_matrix_preconditioner 1 6.0 0.000 0.001 8.724 8.732 acc_transpose_blocks 888 9.7 0.005 0.006 7.092 8.190 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.978 8.183 acc_transpose_blocks_kernels 888 10.7 0.013 0.015 7.029 8.124 jit_kernel_transpose 1 13.0 7.016 8.110 7.016 8.110 mp_sum_l 887 5.1 4.531 7.624 4.531 7.624 multiply_cannon_sync_h2d 888 9.7 6.035 6.955 6.035 6.955 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.461 6.876 mp_irecv_dv 2335 11.1 2.445 6.832 2.445 6.832 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.386 5.960 arnoldi_extremal 4 6.8 0.000 0.000 5.099 5.117 arnoldi_normal_ev 4 7.8 0.001 0.004 5.099 5.117 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.747 4.965 build_subspace 16 8.4 0.014 0.020 4.784 4.793 calculate_norms 1584 9.8 4.398 4.714 4.398 4.714 mp_allgather_i34 111 8.7 0.853 3.821 0.853 3.821 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.447 3.784 ls_scf_post 1 4.0 0.000 0.001 3.626 3.642 dbcsr_matrix_vector_mult_local 304 10.0 3.018 3.594 3.020 3.596 ls_scf_store_result 1 5.0 0.000 0.000 3.378 3.433 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.843 2.936 dbcsr_data_new 4116 9.9 2.110 2.468 2.110 2.468 dbcsr_sort_data 325 11.1 1.905 2.157 1.905 2.157 make_images_sizes 222 9.7 0.000 0.000 0.953 2.074 mp_alltoall_i44 222 10.7 0.953 2.074 0.953 2.074 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=100.005000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2348.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 3.387552E+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 1033 301899. MP_Allreduce 3138 13030. 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 0.034 0.045 103.975 103.975 qs_energies 1 2.0 0.000 0.000 103.318 103.324 ls_scf 1 3.0 0.000 0.000 101.656 101.662 dbcsr_multiply_generic 111 6.7 0.017 0.017 85.401 85.660 multiply_cannon 111 7.7 0.055 0.121 58.667 63.329 ls_scf_main 1 4.0 0.000 0.000 58.397 58.402 multiply_cannon_loop 111 8.7 0.154 0.169 53.622 56.847 density_matrix_trs4 2 5.0 0.002 0.003 52.279 52.376 ls_scf_init_scf 1 4.0 0.000 0.001 40.010 40.024 ls_scf_init_matrix_S 1 5.0 0.000 0.000 38.807 38.882 mp_waitall_1 6369 11.0 23.688 36.850 23.688 36.850 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 36.345 36.359 multiply_cannon_multrec 1332 9.7 14.183 17.746 22.207 25.401 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.982 23.229 make_m2s 222 7.7 0.006 0.008 21.072 22.482 make_images 222 8.7 3.154 3.601 21.022 22.434 make_images_data 222 9.7 0.004 0.004 11.762 13.360 hybrid_alltoall_any 227 10.6 0.796 3.779 11.133 12.819 dbcsr_mm_accdrv_process 3641 10.4 0.289 0.485 7.665 9.170 dbcsr_mm_accdrv_process_sort 3641 11.4 7.222 8.689 7.222 8.689 compute_matrix_preconditioner 1 6.0 0.001 0.001 8.177 8.185 acc_transpose_blocks 1332 9.7 0.008 0.008 6.136 7.725 acc_transpose_blocks_kernels 1332 10.7 0.018 0.018 6.024 7.617 jit_kernel_transpose 1 13.0 6.006 7.599 6.006 7.599 mp_sum_l 887 5.1 4.080 7.406 4.080 7.406 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.774 7.325 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.087 6.094 mp_irecv_dv 3229 10.9 2.062 5.992 2.062 5.992 multiply_cannon_sync_h2d 1332 9.7 5.427 5.949 5.427 5.949 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.141 5.884 arnoldi_extremal 4 6.8 0.000 0.000 5.249 5.262 arnoldi_normal_ev 4 7.8 0.001 0.005 5.249 5.261 build_subspace 16 8.4 0.014 0.021 4.912 4.922 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.533 4.715 calculate_norms 2376 9.8 4.163 4.506 4.163 4.506 mp_allgather_i34 111 8.7 2.144 4.464 2.144 4.464 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.609 3.890 dbcsr_matrix_vector_mult_local 304 10.0 3.185 3.686 3.187 3.688 dbcsr_sort_data 658 11.4 3.066 3.331 3.066 3.331 ls_scf_post 1 4.0 0.000 0.000 3.250 3.255 dbcsr_special_finalize 555 9.7 0.006 0.007 2.819 3.135 dbcsr_merge_single_wm 555 10.7 0.537 0.662 2.810 3.126 ls_scf_store_result 1 5.0 0.000 0.000 2.985 3.055 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.999 3.039 dbcsr_data_release 10477 10.7 1.576 2.451 1.576 2.451 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=103.975000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2757.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 4.818801E+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 1033 300769. MP_Allreduce 3129 15263. 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 0.037 0.065 91.988 91.989 qs_energies 1 2.0 0.000 0.000 91.176 91.180 ls_scf 1 3.0 0.000 0.000 89.231 89.235 dbcsr_multiply_generic 111 6.7 0.017 0.019 70.695 70.876 ls_scf_main 1 4.0 0.000 0.000 56.412 56.413 multiply_cannon 111 7.7 0.077 0.211 52.401 55.899 multiply_cannon_loop 111 8.7 0.088 0.093 49.809 51.309 density_matrix_trs4 2 5.0 0.002 0.003 49.437 49.544 ls_scf_init_scf 1 4.0 0.003 0.019 29.438 29.440 mp_waitall_1 5436 11.0 24.097 28.711 24.097 28.711 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.164 28.192 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.033 26.046 multiply_cannon_multrec 444 9.7 13.748 16.658 20.950 23.049 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.610 15.171 make_m2s 222 7.7 0.005 0.005 13.671 14.615 make_images 222 8.7 2.038 2.475 13.604 14.546 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.925 13.254 hybrid_alltoall_any 227 10.6 0.802 3.845 8.174 9.834 make_images_data 222 9.7 0.003 0.004 8.378 9.653 multiply_cannon_sync_h2d 444 9.7 6.713 8.281 6.713 8.281 dbcsr_mm_accdrv_process 3003 10.4 0.358 0.414 6.881 8.038 dbcsr_mm_accdrv_process_sort 3003 11.4 6.511 7.637 6.511 7.637 arnoldi_extremal 4 6.8 0.000 0.000 5.912 5.929 arnoldi_normal_ev 4 7.8 0.001 0.005 5.912 5.929 build_subspace 16 8.4 0.014 0.019 5.517 5.527 mp_sum_l 887 5.1 2.644 4.837 2.644 4.837 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.452 4.694 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.214 4.452 dbcsr_matrix_vector_mult_local 304 10.0 3.696 4.173 3.698 4.175 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.539 4.039 mp_irecv_dv 1241 11.2 1.526 4.016 1.526 4.016 calculate_norms 792 9.8 3.629 3.805 3.629 3.805 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.803 3.776 mp_allgather_i34 111 8.7 1.161 3.658 1.161 3.658 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.491 3.531 make_images_sizes 222 9.7 0.000 0.000 0.905 3.412 mp_alltoall_i44 222 10.7 0.905 3.411 0.905 3.411 ls_scf_post 1 4.0 0.000 0.000 3.381 3.385 ls_scf_store_result 1 5.0 0.000 0.000 3.161 3.193 dbcsr_finalize 304 7.8 0.062 0.077 2.201 2.327 dbcsr_data_new 4608 9.7 1.813 2.303 1.813 2.303 dbcsr_merge_all 275 8.9 0.479 0.529 2.058 2.162 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.098 2.099 rebuild_ks_matrix 3 7.3 0.000 0.000 2.064 2.065 qs_ks_build_kohn_sham_matrix 3 8.3 0.040 0.044 2.064 2.065 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.929 1.929 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.989000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3743.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 9.024618E+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 1033 319197. MP_Allreduce 3123 21388. 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 0.075 0.092 110.892 110.892 qs_energies 1 2.0 0.000 0.000 109.598 109.607 ls_scf 1 3.0 0.000 0.000 106.576 106.584 dbcsr_multiply_generic 111 6.7 0.024 0.027 80.372 80.542 ls_scf_main 1 4.0 0.000 0.000 63.929 63.930 multiply_cannon 111 7.7 0.139 0.228 53.963 56.057 density_matrix_trs4 2 5.0 0.002 0.003 55.103 55.161 multiply_cannon_loop 111 8.7 0.098 0.099 50.938 51.541 ls_scf_init_scf 1 4.0 0.016 0.036 38.833 38.834 ls_scf_init_matrix_S 1 5.0 0.000 0.000 37.400 37.439 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 34.645 34.653 mp_waitall_1 4527 11.1 23.053 27.531 23.053 27.531 make_m2s 222 7.7 0.005 0.005 22.820 23.930 make_images 222 8.7 3.568 3.882 22.712 23.821 multiply_cannon_multrec 444 9.7 17.767 18.406 22.482 23.219 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.276 16.222 hybrid_alltoall_any 227 10.6 1.651 3.610 12.841 15.944 make_images_data 222 9.7 0.003 0.004 13.147 15.372 multiply_cannon_sync_h2d 444 9.7 8.793 8.845 8.793 8.845 arnoldi_extremal 4 6.8 0.000 0.000 7.515 7.528 arnoldi_normal_ev 4 7.8 0.002 0.008 7.515 7.528 build_subspace 16 8.4 0.026 0.036 6.955 6.972 compute_matrix_preconditioner 1 6.0 0.002 0.002 5.918 5.924 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.487 5.645 acc_transpose_blocks 444 9.7 0.003 0.003 4.630 5.451 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 4.547 5.368 jit_kernel_transpose 1 13.0 4.542 5.362 4.542 5.362 dbcsr_matrix_vector_mult_local 304 10.0 5.028 5.341 5.030 5.344 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.950 5.196 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.927 5.012 dbcsr_mm_accdrv_process 1814 10.4 0.269 0.367 4.527 4.658 dbcsr_mm_accdrv_process_sort 1814 11.4 4.189 4.325 4.189 4.325 make_images_sizes 222 9.7 0.000 0.000 1.511 3.827 mp_alltoall_i44 222 10.7 1.510 3.826 1.510 3.826 ls_scf_post 1 4.0 0.000 0.000 3.813 3.823 mp_allgather_i34 111 8.7 1.129 3.686 1.129 3.686 ls_scf_store_result 1 5.0 0.000 0.000 3.527 3.564 calculate_norms 792 9.8 3.229 3.274 3.229 3.274 dbcsr_finalize 304 7.8 0.082 0.089 3.074 3.177 qs_energies_init_hamiltonians 1 3.0 0.028 0.049 2.991 2.991 dbcsr_merge_all 275 8.9 0.883 0.914 2.860 2.956 dbcsr_complete_redistribute 5 7.6 1.427 1.467 2.743 2.846 dbcsr_sort_data 325 11.1 2.435 2.510 2.435 2.510 matrix_ls_to_qs 2 6.0 0.000 0.000 2.397 2.507 dbcsr_data_new 6591 9.6 1.843 2.355 1.843 2.355 dbcsr_new_transposed 4 7.5 0.242 0.253 2.308 2.319 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.303 2.305 rebuild_ks_matrix 3 7.3 0.000 0.000 2.237 2.238 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.237 2.238 dbcsr_frobenius_norm 74 6.6 2.055 2.131 2.191 2.233 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=110.892000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7188.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c5411e048c1d97964d822cc470060c619c47960d_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 584.880128E+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 77937. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 993458329. 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 0.058 0.099 238.601 238.602 qs_mol_dyn_low 1 2.0 0.005 0.029 237.231 237.255 qs_forces 5 3.8 0.004 0.005 237.089 237.093 qs_energies 5 4.8 0.003 0.045 234.069 234.093 scf_env_do_scf 5 5.8 0.000 0.007 215.602 215.603 scf_env_do_scf_inner_loop 105 6.6 0.005 0.065 189.838 189.839 qs_scf_new_mos 105 7.6 0.000 0.001 148.075 148.260 qs_scf_loop_do_ot 105 8.6 0.001 0.001 148.075 148.260 dbcsr_multiply_generic 1445 12.2 0.130 0.138 138.156 138.605 ot_scf_mini 105 9.6 0.003 0.004 138.195 138.336 multiply_cannon 1445 13.2 0.274 0.292 118.969 120.821 multiply_cannon_loop 1445 14.2 2.864 3.002 117.205 118.363 velocity_verlet 4 3.0 0.007 0.036 105.681 105.683 ot_mini 105 10.6 0.001 0.012 60.163 60.262 qs_ot_get_p 112 10.4 0.001 0.011 47.910 48.156 mp_waitall_1 488190 16.1 35.936 46.062 35.936 46.062 multiply_cannon_multrec 69360 15.2 29.663 35.027 39.730 44.738 qs_ot_get_derivative 55 11.6 0.001 0.009 38.399 38.548 qs_ot_p2m_diag 40 11.0 0.020 0.030 36.921 36.992 multiply_cannon_metrocomm3 69360 15.2 0.199 0.209 25.965 35.695 cp_dbcsr_syevd 40 12.0 0.002 0.002 33.704 33.704 multiply_cannon_sync_h2d 69360 15.2 29.154 33.247 29.154 33.247 rebuild_ks_matrix 110 8.4 0.000 0.000 29.703 29.883 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.046 29.703 29.882 cp_fm_syevd 40 13.0 0.000 0.000 28.385 28.533 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.318 27.490 init_scf_loop 7 6.6 0.001 0.025 25.726 25.727 cp_fm_redistribute_end 40 14.0 11.840 23.608 11.857 23.613 cp_fm_syevd_base 40 14.0 11.746 23.512 11.746 23.512 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 22.991 23.270 apply_single 62 13.6 0.000 0.000 22.991 23.270 ot_new_cg_direction 55 11.6 0.001 0.001 21.029 21.030 prepare_preconditioner 7 7.6 0.000 0.000 20.745 20.774 make_preconditioner 7 8.6 0.000 0.022 20.745 20.774 qs_rho_update_rho_low 110 7.6 0.000 0.001 18.196 18.538 calculate_rho_elec 110 8.6 0.029 0.044 18.195 18.538 init_scf_run 5 5.8 0.000 0.001 16.107 16.108 scf_env_initial_rho_setup 5 6.8 0.002 0.003 16.107 16.108 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.885 15.022 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.583 13.649 make_full_inverse_cholesky 7 9.6 0.000 0.000 13.076 13.159 mp_sum_l 4764 12.2 12.363 13.063 12.363 13.063 density_rs2pw 110 9.6 0.004 0.047 12.271 12.671 acc_transpose_blocks 69360 15.2 0.350 0.377 11.243 12.479 fft_wrap_pw1pw2 1425 12.5 0.019 0.025 11.731 11.925 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 11.888 11.908 calculate_dm_sparse 110 9.5 0.000 0.001 11.525 11.671 calculate_first_density_matrix 1 7.0 0.001 0.046 11.619 11.654 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 11.447 11.504 multiply_cannon_metrocomm1 69360 15.2 0.096 0.103 5.170 10.924 dbcsr_mm_accdrv_process 154766 15.8 6.268 6.451 9.934 10.795 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.458 10.523 qs_vxc_create 110 10.4 0.003 0.019 10.433 10.448 fft_wrap_pw1pw2_240 915 14.0 0.195 0.214 10.205 10.363 check_diag 80 13.5 8.653 8.924 9.574 9.728 acc_transpose_blocks_kernels 69360 16.2 0.858 0.901 8.494 9.651 fft3d_pb 915 15.0 2.222 2.380 9.194 9.358 transfer_rs2pw 445 10.6 0.008 0.009 8.841 9.241 sum_up_and_integrate 60 10.3 0.001 0.002 8.898 8.908 integrate_v_rspace 60 11.3 0.002 0.002 8.881 8.891 jit_kernel_transpose 5 15.0 7.636 8.791 7.636 8.791 cp_fm_cholesky_invert 7 10.6 8.702 8.721 8.702 8.721 xc_rho_set_and_dset_create 110 12.4 0.072 0.087 7.333 7.583 make_full_single_inverse 7 9.6 0.001 0.044 7.373 7.401 make_m2s 2890 13.2 0.079 0.088 6.714 7.294 make_images 2890 14.2 0.240 0.260 6.605 7.186 xc_vxc_pw_create 60 11.3 0.036 0.037 7.065 7.085 mp_alltoall_z22v 2340 16.7 6.411 6.669 6.411 6.669 xc_pw_derive 510 13.4 0.005 0.006 6.245 6.292 potential_pw2rs 60 12.3 0.002 0.003 5.035 5.057 mp_waitany 7680 13.5 4.470 4.969 4.470 4.969 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=238.602000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: c5411e048c1d97964d822cc470060c619c47960d Summary: empty Status: OK