=== 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: 1425fcd24869e535d777b5206b424348d2df5b61 ################# 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/01 job id: 53301136 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/02 job id: 53301137 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/03 job id: 53301138 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/04 job id: 53301140 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/05 job id: 53301142 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/06 job id: 53301146 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/07 job id: 53301150 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/08 job id: 53301157 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/09 job id: 53301160 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/10 job id: 53301161 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/11 job id: 53301162 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/12 job id: 53301163 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/13 job id: 53301164 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/14 job id: 53301166 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/15 job id: 53301167 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/16 job id: 53301168 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/17 job id: 53301170 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/18 job id: 53301171 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/19 job id: 53301173 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/20 job id: 53301174 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/21 job id: 53301177 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/22 job id: 53301178 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/23 job id: 53301179 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/24 job id: 53301180 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/25 job id: 53301181 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/26 job id: 53301182 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/27 job id: 53301183 --- 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/1425fcd24869e535d777b5206b424348d2df5b61_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 0.052 0.068 130.495 130.497 farming_run 1 2.0 129.829 129.846 130.411 130.462 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.548685E+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 0.005 0.026 110.371 110.372 qs_energies 1 2.0 0.025 0.038 110.181 110.182 mp2_main 1 3.0 0.000 0.000 108.347 108.373 mp2_gpw_main 1 4.0 0.032 0.040 107.437 107.439 mp2_ri_gpw_compute_in 1 5.0 0.179 0.192 88.489 88.859 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 57.137 57.508 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.168 43.575 48.689 get_2c_integrals 1 6.0 0.008 0.009 30.820 31.173 integrate_v_rspace 273 8.0 0.443 0.457 25.540 30.137 fft_wrap_pw1pw2 5465 10.4 0.067 0.070 28.002 28.624 grid_integrate_task_list 273 9.0 20.785 26.327 20.785 26.327 fft_wrap_pw1pw2_100 2178 11.4 1.315 1.447 25.451 26.100 compute_2c_integrals 1 7.0 0.002 0.002 21.435 21.435 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 20.838 21.173 mp2_eri_2c_integrate_gpw 1 9.0 2.399 2.449 20.836 21.172 rpa_ri_compute_en 1 5.0 0.019 0.020 18.824 19.029 fft3d_s 5443 12.4 16.835 17.448 16.857 17.470 ao_to_mo_and_store_B_mult_1 272 7.0 10.774 15.309 10.774 15.309 calculate_wavefunction 272 8.0 5.262 5.422 12.719 13.663 calc_potential_gpw 544 9.5 0.004 0.004 10.928 11.740 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 9.815 10.524 rpa_num_int 1 6.0 0.000 0.002 10.465 10.475 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.428 10.441 potential_pw2rs 545 10.0 0.106 0.108 8.409 10.308 cp_fm_cholesky_decompose 12 8.2 9.542 9.901 9.542 9.901 calc_mat_Q 8 8.0 0.000 0.000 9.414 9.494 cholesky_decomp 1 7.0 0.000 0.000 8.575 8.927 contract_S_to_Q 8 9.0 0.000 0.000 8.833 8.915 collocate_single_gaussian 272 10.0 0.040 0.041 7.808 8.609 parallel_gemm_fm 14 9.1 0.000 0.000 8.460 8.557 parallel_gemm_fm_cosma 14 10.1 8.460 8.557 8.460 8.557 create_integ_mat 1 6.0 0.027 0.039 7.896 7.905 array2fm 1 7.0 0.000 0.000 6.749 7.303 pw_poisson_solve 545 10.5 0.010 0.011 4.681 5.120 pw_scatter_s 2720 12.7 4.495 4.865 4.495 4.865 pw_gather_s 2722 12.2 3.880 4.819 3.880 4.819 pw_poisson_set 548 11.5 0.019 0.020 3.369 3.724 array2fm_buffer_send 1 8.0 2.942 3.144 2.942 3.144 pw_copy 4911 11.6 2.628 2.822 2.628 2.822 pw_derive 1641 12.5 2.002 2.238 2.002 2.238 ao_to_mo_and_store_B_E_Ex_1 272 7.0 1.081 1.230 2.024 2.228 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=107.438742, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2810.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 0.034 0.069 436.098 436.109 farming_run 1 2.0 433.259 433.450 435.969 435.990 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.277678E+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 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 0.011 0.034 226.131 226.132 qs_energies 1 2.0 0.000 0.001 225.859 225.919 scf_env_do_scf 1 3.0 0.000 0.000 115.383 115.383 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.507 114.516 rebuild_ks_matrix 4 6.0 0.000 0.000 114.506 114.514 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 114.506 114.514 hfx_ks_matrix 4 8.0 0.001 0.001 114.159 114.164 integrate_four_center 4 9.0 0.170 1.324 114.158 114.163 mp2_main 1 3.0 0.003 0.027 110.187 110.246 mp2_gpw_main 1 4.0 0.061 0.149 109.348 109.381 integrate_four_center_main 4 10.0 0.142 0.752 101.686 104.591 integrate_four_center_bin 262 11.0 101.545 104.261 101.545 104.261 init_scf_loop 1 4.0 0.000 0.000 97.488 97.488 mp2_ri_gpw_compute_in 1 5.0 0.067 0.090 80.438 81.720 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 56.990 58.272 mp2_eri_3c_integrate_gpw 91 7.0 0.148 0.164 44.366 49.486 integrate_v_rspace 95 8.0 0.400 0.588 28.016 32.979 fft_wrap_pw1pw2 1868 10.4 0.029 0.041 30.407 31.303 mp2_ri_gpw_compute_en 1 5.0 0.102 0.453 28.707 30.966 fft_wrap_pw1pw2_100 730 11.4 0.648 0.775 28.114 28.896 grid_integrate_task_list 95 9.0 23.303 28.478 23.303 28.478 ao_to_mo_and_store_B_mult_1 91 7.0 10.942 27.912 10.942 27.912 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.882 3.265 26.306 26.315 get_2c_integrals 1 6.0 0.001 0.007 23.360 23.386 compute_2c_integrals 1 7.0 0.002 0.003 22.528 22.538 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 21.885 22.402 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.855 21.884 22.401 fft3d_s 1823 12.4 19.123 19.792 19.137 19.806 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.894 17.894 calc_potential_gpw 182 9.5 0.002 0.003 12.662 13.796 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 10.887 11.505 calculate_wavefunction 91 8.0 1.975 2.021 10.012 10.773 potential_pw2rs 186 10.0 0.033 0.036 8.944 10.577 mp2_ri_gpw_compute_en_comm 22 7.0 0.505 0.535 9.251 9.857 collocate_single_gaussian 91 10.0 0.026 0.118 8.275 9.200 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.585 8.792 9.169 mp_sync 37 10.5 3.488 8.734 3.488 8.734 local_gemm 172 8.0 8.235 8.600 8.235 8.600 mp_sendrecv_dm3 2068 8.0 7.272 7.850 7.272 7.850 integrate_four_center_load 4 10.0 0.000 0.000 6.861 6.866 hfx_load_balance 1 11.0 0.000 0.000 6.861 6.865 pw_poisson_solve 186 10.4 0.005 0.006 5.758 6.699 mp2_ri_gpw_compute_en_ener 172 7.0 6.336 6.446 6.336 6.446 pw_gather_s 912 12.2 4.694 5.512 4.694 5.512 pw_scatter_s 910 12.7 4.164 5.042 4.164 5.042 pw_poisson_set 189 11.4 0.010 0.012 4.268 5.017 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=109.346341, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1532.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 445.886464E+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 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 0.041 0.203 59.676 59.740 qs_mol_dyn_low 1 2.0 0.007 0.037 58.667 58.676 qs_forces 11 3.9 0.002 0.002 57.237 57.239 qs_energies 11 4.9 0.001 0.002 55.728 55.744 scf_env_do_scf 11 5.9 0.000 0.001 48.910 48.911 scf_env_do_scf_inner_loop 108 6.5 0.003 0.010 46.766 46.766 dbcsr_multiply_generic 2286 12.5 0.114 0.144 36.793 37.310 qs_scf_new_mos 108 7.5 0.000 0.001 36.491 36.829 qs_scf_loop_do_ot 108 8.5 0.000 0.001 36.491 36.829 ot_scf_mini 108 9.5 0.002 0.002 34.712 34.903 multiply_cannon 2286 13.5 0.177 0.186 28.473 30.179 multiply_cannon_loop 2286 14.5 1.824 1.926 27.730 29.529 velocity_verlet 10 3.0 0.010 0.062 28.515 28.531 ot_mini 108 10.5 0.001 0.001 21.415 21.682 qs_ot_get_derivative 108 11.5 0.001 0.001 18.271 18.478 mp_waitall_1 245248 16.5 9.634 16.365 9.634 16.365 multiply_cannon_metrocomm3 54864 15.5 0.073 0.077 6.798 14.213 multiply_cannon_multrec 54864 15.5 3.589 5.650 8.603 12.256 qs_ot_get_p 119 10.4 0.009 0.070 8.541 8.796 mp_sum_l 7287 12.8 6.642 8.499 6.642 8.499 rebuild_ks_matrix 119 8.3 0.000 0.000 8.096 8.296 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.010 8.095 8.296 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.941 7.390 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.143 7.327 dbcsr_mm_accdrv_process 76910 16.1 1.858 2.904 4.929 6.971 multiply_cannon_sync_h2d 54864 15.5 5.079 6.096 5.079 6.096 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.514 5.627 init_scf_run 11 5.9 0.000 0.001 5.550 5.550 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.550 5.550 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.358 5.402 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.530 4.530 sum_up_and_integrate 119 10.3 0.001 0.002 4.502 4.509 integrate_v_rspace 119 11.3 0.002 0.002 4.491 4.500 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.248 4.405 calculate_rho_elec 119 8.7 0.011 0.016 4.247 4.404 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.292 4.292 cp_fm_redistribute_end 50 14.0 2.188 4.258 2.196 4.262 cp_fm_diag_elpa_base 50 14.0 2.058 4.145 2.063 4.156 jit_kernel_multiply 13 15.8 3.008 3.975 3.008 3.975 calculate_dm_sparse 119 9.5 0.000 0.000 3.638 3.807 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 2.022 3.593 calculate_first_density_matrix 1 7.0 0.000 0.001 3.526 3.532 acc_transpose_blocks 54864 15.5 0.223 0.243 2.475 3.195 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.987 3.192 apply_single 119 13.6 0.000 0.000 2.986 3.192 ot_diis_step 108 11.5 0.006 0.006 2.830 2.831 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.642 2.701 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.646 2.662 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.236 2.300 density_rs2pw 119 9.7 0.003 0.004 2.217 2.282 mp_sum_d 4137 12.0 1.593 2.212 1.593 2.212 grid_integrate_task_list 119 12.3 2.015 2.136 2.015 2.136 init_scf_loop 11 6.9 0.000 0.000 2.121 2.121 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.033 2.062 make_m2s 4572 13.5 0.054 0.057 1.972 2.055 make_images 4572 14.5 0.134 0.140 1.889 1.973 wfi_extrapolate 11 7.9 0.001 0.001 1.951 1.952 potential_pw2rs 119 12.3 0.003 0.004 1.863 1.875 fft_wrap_pw1pw2 1201 11.6 0.011 0.013 1.649 1.722 mp_alltoall_d11v 2130 13.8 1.459 1.621 1.459 1.621 transfer_rs2pw 487 10.6 0.006 0.007 1.471 1.574 acc_transpose_blocks_kernels 54864 16.5 0.248 0.383 1.013 1.489 fft3d_ps 1201 13.6 0.363 0.467 1.423 1.489 mp_sum_dm 438 4.9 1.398 1.459 1.398 1.459 mp_waitany 12084 13.8 1.275 1.454 1.275 1.454 acc_transpose_blocks_sync 164592 16.5 1.193 1.426 1.193 1.426 grid_collocate_task_list 119 9.7 1.346 1.416 1.346 1.416 transfer_pw2rs 487 13.2 0.005 0.006 1.380 1.392 update_particle_set 20 4.0 0.000 0.000 1.339 1.365 fft_wrap_pw1pw2_140 487 12.2 0.048 0.054 1.269 1.345 md_write_output 11 3.9 0.016 1.278 0.026 1.300 md_output 10 3.0 0.000 0.000 0.016 1.289 dbcsr_dot_sd 1205 11.9 0.048 0.058 0.854 1.245 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=59.740000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=425.454545, yerr=1.157084 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 485.728256E+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 2178573. 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 0.042 0.117 43.908 43.922 qs_mol_dyn_low 1 2.0 0.019 0.079 42.661 42.684 qs_forces 11 3.9 0.008 0.024 40.902 40.926 qs_energies 11 4.9 0.014 0.107 39.179 39.209 scf_env_do_scf 11 5.9 0.012 0.098 32.095 32.099 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 29.126 29.127 dbcsr_multiply_generic 2286 12.5 0.103 0.107 23.170 23.533 qs_scf_new_mos 108 7.5 0.001 0.001 20.696 20.928 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.695 20.927 ot_scf_mini 108 9.5 0.002 0.003 19.783 19.948 velocity_verlet 10 3.0 0.020 0.081 19.625 19.664 multiply_cannon 2286 13.5 0.206 0.217 18.032 19.587 multiply_cannon_loop 2286 14.5 1.187 1.245 16.894 18.366 ot_mini 108 10.5 0.001 0.001 12.245 12.476 mp_waitall_1 200699 16.5 5.806 11.322 5.806 11.322 qs_ot_get_derivative 108 11.5 0.001 0.001 9.896 10.062 multiply_cannon_multrec 27432 15.5 1.815 4.223 6.914 10.007 multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 4.348 9.975 dbcsr_mm_accdrv_process 47894 16.0 4.174 6.494 5.020 7.338 rebuild_ks_matrix 119 8.3 0.000 0.000 6.936 7.144 qs_ks_build_kohn_sham_matrix 119 9.3 0.031 0.168 6.936 7.144 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.161 6.292 init_scf_run 11 5.9 0.000 0.001 5.447 5.448 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.447 5.447 qs_ot_get_p 119 10.4 0.002 0.010 4.778 5.007 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.830 4.675 mp_sum_l 7287 12.8 2.209 4.307 2.209 4.307 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.985 4.067 apply_single 119 13.6 0.000 0.000 2.985 4.067 calculate_first_density_matrix 1 7.0 0.002 0.011 3.740 3.743 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.672 3.708 calculate_rho_elec 119 8.7 0.023 0.040 3.671 3.708 sum_up_and_integrate 119 10.3 0.009 0.065 3.688 3.701 integrate_v_rspace 119 11.3 0.002 0.003 3.666 3.678 qs_ot_p2m_diag 50 11.0 0.008 0.013 2.985 3.003 init_scf_loop 11 6.9 0.015 0.123 2.915 2.928 make_m2s 4572 13.5 0.052 0.053 2.580 2.925 make_images 4572 14.5 0.206 0.244 2.490 2.837 calculate_dm_sparse 119 9.5 0.000 0.001 2.705 2.789 cp_dbcsr_syevd 50 12.0 0.004 0.011 2.592 2.593 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.300 2.388 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.379 2.382 ot_diis_step 108 11.5 0.011 0.011 2.300 2.301 cp_fm_diag_elpa 50 13.0 0.000 0.001 2.268 2.268 cp_fm_redistribute_end 50 14.0 1.150 2.242 1.153 2.245 multiply_cannon_sync_h2d 27432 15.5 1.696 2.230 1.696 2.230 cp_fm_diag_elpa_base 50 14.0 1.061 2.152 1.089 2.190 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.081 2.123 acc_transpose_blocks 27432 15.5 0.113 0.120 1.718 2.118 density_rs2pw 119 9.7 0.012 0.075 1.952 2.051 jit_kernel_multiply 8 16.3 0.787 1.983 0.787 1.983 grid_integrate_task_list 119 12.3 1.841 1.953 1.841 1.953 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.899 1.910 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.797 1.851 mp_sum_dm 438 4.9 1.685 1.760 1.685 1.760 update_particle_set 20 4.0 0.000 0.000 1.659 1.708 md_write_output 11 3.9 0.014 0.560 0.048 1.704 fft3d_ps 1201 13.6 0.507 0.563 1.515 1.570 make_images_data 4572 15.5 0.047 0.053 1.219 1.529 prepare_preconditioner 11 7.9 0.000 0.000 1.455 1.495 make_preconditioner 11 8.9 0.004 0.029 1.455 1.495 fft_wrap_pw1pw2_140 487 12.2 0.048 0.057 1.434 1.486 wfi_extrapolate 11 7.9 0.004 0.028 1.442 1.442 potential_pw2rs 119 12.3 0.006 0.013 1.414 1.426 hybrid_alltoall_any 4725 16.4 0.054 0.115 1.090 1.423 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.353 1.417 mp_alltoall_d11v 2130 13.8 1.244 1.390 1.244 1.390 grid_collocate_task_list 119 9.7 1.293 1.365 1.293 1.365 transfer_rs2pw 487 10.6 0.005 0.006 1.165 1.308 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.192 1.236 qs_energies_init_hamiltonians 11 5.9 0.004 0.023 1.184 1.213 mp_sum_d 4137 12.0 0.705 1.178 0.705 1.178 write_trajectory 44 4.9 0.024 1.137 0.024 1.144 acc_transpose_blocks_kernels 27432 16.5 0.188 0.278 0.767 1.037 mp_allgather_i34 2286 14.5 0.563 0.967 0.563 0.967 acc_transpose_blocks_sync 82296 16.5 0.812 0.935 0.812 0.935 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.912 0.927 transfer_pw2rs 487 13.2 0.004 0.005 0.911 0.916 mp_alltoall_z22v 1201 15.6 0.810 0.907 0.810 0.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=43.922000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=461.818182, yerr=1.849726 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 515.608576E+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 0.370 0.419 37.567 37.572 qs_mol_dyn_low 1 2.0 0.019 0.066 36.453 36.552 qs_forces 11 3.9 0.020 0.034 36.264 36.281 qs_energies 11 4.9 0.006 0.042 34.687 34.720 scf_env_do_scf 11 5.9 0.001 0.007 26.012 26.012 scf_env_do_scf_inner_loop 108 6.5 0.006 0.021 23.293 23.293 dbcsr_multiply_generic 2286 12.5 0.097 0.100 18.864 18.979 multiply_cannon 2286 13.5 0.194 0.198 15.590 16.377 qs_scf_new_mos 108 7.5 0.001 0.001 15.759 15.779 qs_scf_loop_do_ot 108 8.5 0.001 0.006 15.759 15.779 multiply_cannon_loop 2286 14.5 0.861 0.887 14.822 15.675 ot_scf_mini 108 9.5 0.003 0.011 14.998 15.020 velocity_verlet 10 3.0 0.016 0.065 14.971 14.978 ot_mini 108 10.5 0.001 0.001 9.436 9.462 multiply_cannon_multrec 18288 15.5 1.922 2.969 7.886 8.872 qs_ot_get_derivative 108 11.5 0.001 0.001 7.954 7.977 dbcsr_mm_accdrv_process 38222 16.0 5.805 7.330 5.870 7.397 init_scf_run 11 5.9 0.000 0.001 6.291 6.291 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.290 6.291 rebuild_ks_matrix 119 8.3 0.000 0.000 6.217 6.242 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.044 6.217 6.242 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.548 5.568 mp_waitall_1 158411 16.6 3.494 4.962 3.494 4.962 calculate_first_density_matrix 1 7.0 0.008 0.065 4.957 4.958 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.121 3.751 multiply_cannon_metrocomm3 18288 15.5 0.047 0.050 2.160 3.651 sum_up_and_integrate 119 10.3 0.001 0.001 3.588 3.594 integrate_v_rspace 119 11.3 0.003 0.003 3.575 3.584 qs_ot_get_p 119 10.4 0.007 0.022 3.379 3.401 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.302 3.309 calculate_rho_elec 119 8.7 0.031 0.031 3.301 3.309 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.171 3.174 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.965 2.972 init_scf_loop 11 6.9 0.007 0.051 2.697 2.699 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.032 2.338 apply_single 119 13.6 0.000 0.000 2.032 2.338 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.219 2.226 qs_energies_init_hamiltonians 11 5.9 0.002 0.012 2.070 2.104 calculate_dm_sparse 119 9.5 0.000 0.001 1.987 1.997 density_rs2pw 119 9.7 0.007 0.035 1.858 1.976 make_m2s 4572 13.5 0.044 0.044 1.797 1.943 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.924 1.924 grid_integrate_task_list 119 12.3 1.816 1.906 1.816 1.906 acc_transpose_blocks 18288 15.5 0.080 0.082 1.744 1.895 make_images 4572 14.5 0.192 0.205 1.711 1.856 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.698 1.707 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.680 1.694 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.682 1.692 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.590 1.691 cp_fm_diag_elpa_base 50 14.0 1.658 1.673 1.679 1.689 qs_env_update_s_mstruct 11 6.9 0.012 0.035 1.605 1.674 prepare_preconditioner 11 7.9 0.000 0.000 1.535 1.541 make_preconditioner 11 8.9 0.003 0.023 1.535 1.541 transfer_rs2pw 487 10.6 0.005 0.005 1.378 1.512 mp_sum_l 7287 12.8 1.158 1.506 1.158 1.506 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.415 1.474 ot_diis_step 108 11.5 0.011 0.011 1.468 1.468 potential_pw2rs 119 12.3 0.009 0.026 1.386 1.390 fft3d_ps 1201 13.6 0.530 0.551 1.361 1.381 fft_wrap_pw1pw2_140 487 12.2 0.062 0.070 1.363 1.377 grid_collocate_task_list 119 9.7 1.244 1.341 1.244 1.341 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.328 1.331 mp_sum_d 4137 12.0 1.061 1.327 1.061 1.327 parallel_gemm_fm 81 9.0 0.000 0.000 1.245 1.251 parallel_gemm_fm_cosma 81 10.0 1.245 1.251 1.245 1.251 multiply_cannon_sync_h2d 18288 15.5 1.050 1.236 1.050 1.236 make_basis_sm 11 9.8 0.000 0.001 1.194 1.197 mp_waitany 9880 13.7 0.992 1.189 0.992 1.189 wfi_extrapolate 11 7.9 0.002 0.012 1.133 1.133 transfer_rs2pw_140 130 11.5 0.152 0.344 0.907 1.049 calculate_rho_core 11 7.9 0.094 0.560 0.964 1.015 acc_transpose_blocks_kernels 18288 16.5 0.216 0.222 0.908 1.009 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.943 0.961 make_images_data 4572 15.5 0.047 0.051 0.778 0.945 transfer_pw2rs 487 13.2 0.004 0.004 0.935 0.941 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.681 0.886 acc_transpose_blocks_sync 54864 16.5 0.737 0.796 0.737 0.796 jit_kernel_transpose 5 15.6 0.691 0.793 0.691 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.773 0.775 mp_alltoall_d11v 2130 13.8 0.674 0.771 0.674 0.771 mp_alltoall_z22v 1201 15.6 0.684 0.755 0.684 0.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=37.572000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=489.909091, yerr=1.621141 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.138496E+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 0.040 0.071 37.570 37.570 qs_mol_dyn_low 1 2.0 0.003 0.005 36.967 36.989 qs_forces 11 3.9 0.002 0.003 36.786 36.786 qs_energies 11 4.9 0.001 0.001 35.065 35.072 scf_env_do_scf 11 5.9 0.000 0.001 29.519 29.519 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.648 26.648 dbcsr_multiply_generic 2286 12.5 0.104 0.106 20.751 20.903 qs_scf_new_mos 108 7.5 0.001 0.001 18.503 18.566 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.503 18.566 velocity_verlet 10 3.0 0.025 0.040 18.366 18.371 ot_scf_mini 108 9.5 0.002 0.003 17.448 17.505 multiply_cannon 2286 13.5 0.217 0.224 16.788 17.301 multiply_cannon_loop 2286 14.5 1.547 1.622 15.789 16.308 ot_mini 108 10.5 0.001 0.001 10.671 10.732 multiply_cannon_multrec 27432 15.5 2.525 3.261 9.495 9.804 qs_ot_get_derivative 108 11.5 0.001 0.001 8.787 8.846 dbcsr_mm_accdrv_process 47916 15.9 6.425 8.214 6.869 8.463 rebuild_ks_matrix 119 8.3 0.000 0.000 6.421 6.468 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.420 6.467 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.688 5.729 init_scf_run 11 5.9 0.000 0.002 4.164 4.165 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.164 4.164 qs_ot_get_p 119 10.4 0.001 0.001 3.882 3.963 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.168 3.603 sum_up_and_integrate 119 10.3 0.001 0.001 3.504 3.510 integrate_v_rspace 119 11.3 0.003 0.003 3.493 3.499 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.354 3.396 calculate_rho_elec 119 8.7 0.040 0.046 3.354 3.396 init_scf_loop 11 6.9 0.000 0.000 2.846 2.847 calculate_first_density_matrix 1 7.0 0.000 0.000 2.719 2.721 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.150 2.676 apply_single 119 13.6 0.000 0.000 2.150 2.675 acc_transpose_blocks 27432 15.5 0.119 0.123 2.490 2.580 make_m2s 4572 13.5 0.054 0.056 2.453 2.569 mp_waitall_1 137007 16.6 1.915 2.489 1.915 2.489 make_images 4572 14.5 0.273 0.336 2.345 2.460 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.413 2.441 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.376 2.386 calculate_dm_sparse 119 9.5 0.000 0.000 2.301 2.361 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.215 2.216 prepare_preconditioner 11 7.9 0.000 0.000 1.985 1.994 make_preconditioner 11 8.9 0.000 0.000 1.985 1.994 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.975 1.988 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.958 1.959 grid_integrate_task_list 119 12.3 1.829 1.935 1.829 1.935 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.724 1.925 density_rs2pw 119 9.7 0.003 0.004 1.789 1.867 ot_diis_step 108 11.5 0.012 0.012 1.843 1.843 mp_sum_l 7287 12.8 1.131 1.841 1.131 1.841 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.770 1.803 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.649 1.650 jit_kernel_multiply 8 16.1 0.378 1.630 0.378 1.630 cp_fm_redistribute_end 50 14.0 0.825 1.617 0.831 1.619 cp_fm_diag_elpa_base 50 14.0 0.760 1.538 0.786 1.581 acc_transpose_blocks_sync 82296 16.5 1.457 1.548 1.457 1.548 fft_wrap_pw1pw2_140 487 12.2 0.071 0.073 1.433 1.472 fft3d_ps 1201 13.6 0.572 0.638 1.433 1.458 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.389 1.402 wfi_extrapolate 11 7.9 0.001 0.001 1.388 1.388 grid_collocate_task_list 119 9.7 1.249 1.360 1.249 1.360 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.767 1.344 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.317 1.336 potential_pw2rs 119 12.3 0.008 0.009 1.297 1.300 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.086 1.087 make_images_data 4572 15.5 0.048 0.052 0.901 1.034 transfer_rs2pw 487 10.6 0.005 0.005 0.951 1.030 mp_alltoall_d11v 2130 13.8 0.884 0.994 0.884 0.994 hybrid_alltoall_any 4725 16.4 0.066 0.154 0.806 0.982 dbcsr_complete_redistribute 329 12.2 0.139 0.161 0.770 0.930 acc_transpose_blocks_kernels 27432 16.5 0.270 0.275 0.886 0.909 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.876 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.823 0.828 transfer_pw2rs 487 13.2 0.004 0.004 0.787 0.790 mp_alltoall_z22v 1201 15.6 0.745 0.771 0.745 0.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.570000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.636364, yerr=3.170108 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 625.467392E+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 0.083 0.111 31.252 31.252 qs_mol_dyn_low 1 2.0 0.003 0.003 29.997 30.549 qs_forces 11 3.9 0.002 0.002 29.879 29.880 qs_energies 11 4.9 0.034 0.039 28.183 28.186 scf_env_do_scf 11 5.9 0.000 0.001 22.242 22.242 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 19.746 19.746 dbcsr_multiply_generic 2286 12.5 0.098 0.101 14.805 14.879 velocity_verlet 10 3.0 0.022 0.030 14.280 14.282 multiply_cannon 2286 13.5 0.224 0.231 12.224 12.681 qs_scf_new_mos 108 7.5 0.001 0.001 12.368 12.395 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.368 12.394 ot_scf_mini 108 9.5 0.002 0.002 11.664 11.691 multiply_cannon_loop 2286 14.5 0.640 0.663 11.345 11.525 multiply_cannon_multrec 9144 15.5 1.953 2.170 6.975 7.240 ot_mini 108 10.5 0.001 0.001 7.003 7.035 rebuild_ks_matrix 119 8.3 0.000 0.000 5.730 5.752 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.730 5.751 qs_ot_get_derivative 108 11.5 0.001 0.001 5.721 5.748 dbcsr_mm_accdrv_process 12550 15.8 4.042 5.136 4.914 5.180 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.101 5.121 init_scf_run 11 5.9 0.000 0.001 4.470 4.470 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.470 4.470 calculate_first_density_matrix 1 7.0 0.000 0.000 3.370 3.371 sum_up_and_integrate 119 10.3 0.001 0.001 3.321 3.326 integrate_v_rspace 119 11.3 0.003 0.003 3.311 3.316 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.169 3.176 calculate_rho_elec 119 8.7 0.060 0.061 3.169 3.175 qs_ot_get_p 119 10.4 0.050 0.081 2.935 2.979 init_scf_loop 11 6.9 0.000 0.000 2.475 2.476 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.367 2.369 acc_transpose_blocks 9144 15.5 0.042 0.044 2.110 2.256 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.195 2.232 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.157 2.165 calculate_dm_sparse 119 9.5 0.000 0.000 2.102 2.122 grid_integrate_task_list 119 12.3 1.850 1.948 1.850 1.948 mp_waitall_1 115863 16.7 1.471 1.912 1.471 1.912 make_m2s 4572 13.5 0.033 0.034 1.774 1.897 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.822 1.826 make_images 4572 14.5 0.269 0.299 1.685 1.807 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.725 1.734 jit_kernel_multiply 6 15.3 0.832 1.689 0.832 1.689 density_rs2pw 119 9.7 0.003 0.003 1.566 1.639 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.583 1.583 prepare_preconditioner 11 7.9 0.000 0.000 1.531 1.535 make_preconditioner 11 8.9 0.000 0.000 1.531 1.535 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.500 1.505 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 1.338 1.470 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.427 1.454 fft_wrap_pw1pw2_140 487 12.2 0.093 0.095 1.433 1.442 grid_collocate_task_list 119 9.7 1.295 1.398 1.295 1.398 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.240 1.386 apply_single 119 13.6 0.000 0.000 1.240 1.386 jit_kernel_transpose 5 15.6 1.221 1.354 1.221 1.354 fft3d_ps 1201 13.6 0.633 0.648 1.337 1.348 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.332 1.348 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.281 1.289 cp_fm_diag_elpa_base 50 14.0 1.255 1.271 1.279 1.288 ot_diis_step 108 11.5 0.013 0.013 1.269 1.269 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.210 1.210 potential_pw2rs 119 12.3 0.010 0.010 1.138 1.142 wfi_extrapolate 11 7.9 0.001 0.001 1.050 1.050 mp_alltoall_d11v 2130 13.8 0.805 0.974 0.805 0.974 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.927 hybrid_alltoall_any 4725 16.4 0.066 0.177 0.762 0.921 make_images_data 4572 15.5 0.042 0.046 0.752 0.874 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.815 0.822 transfer_rs2pw 487 10.6 0.004 0.005 0.749 0.810 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.400 0.767 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.749 0.751 acc_transpose_blocks_sync 27432 16.5 0.714 0.751 0.714 0.751 cp_fm_cholesky_invert 11 10.9 0.741 0.746 0.741 0.746 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.658 0.708 transfer_pw2rs 487 13.2 0.003 0.004 0.645 0.646 md_output 10 3.0 0.000 0.000 0.042 0.628 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.252000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=592.818182, yerr=5.936301 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 769.748992E+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 0.087 0.118 43.520 43.520 qs_mol_dyn_low 1 2.0 0.003 0.004 42.336 42.344 qs_forces 11 3.9 0.002 0.003 42.234 42.235 qs_energies 11 4.9 0.023 0.049 40.275 40.278 scf_env_do_scf 11 5.9 0.001 0.001 33.767 33.768 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.341 27.343 velocity_verlet 10 3.0 0.021 0.044 22.014 22.020 dbcsr_multiply_generic 2286 12.5 0.115 0.154 20.507 20.753 qs_scf_new_mos 108 7.5 0.001 0.001 18.174 18.277 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.173 18.276 multiply_cannon 2286 13.5 0.297 0.306 16.322 17.558 ot_scf_mini 108 9.5 0.002 0.002 17.012 17.115 multiply_cannon_loop 2286 14.5 0.864 0.887 15.074 16.341 ot_mini 108 10.5 0.001 0.001 10.856 10.971 multiply_cannon_multrec 9144 15.5 3.624 5.193 9.388 9.749 qs_ot_get_derivative 108 11.5 0.001 0.001 8.826 8.928 rebuild_ks_matrix 119 8.3 0.000 0.000 7.463 7.603 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.463 7.602 dbcsr_mm_accdrv_process 12550 15.8 4.718 7.069 5.631 7.202 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.779 6.906 init_scf_loop 11 6.9 0.000 0.000 6.400 6.403 prepare_preconditioner 11 7.9 0.000 0.000 4.949 4.963 make_preconditioner 11 8.9 0.000 0.000 4.949 4.963 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.951 4.853 init_scf_run 11 5.9 0.002 0.011 4.289 4.289 scf_env_initial_rho_setup 11 6.9 0.004 0.026 4.287 4.288 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.414 4.100 mp_waitall_1 94719 16.7 2.580 4.002 2.580 4.002 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.906 3.919 calculate_rho_elec 119 8.7 0.118 0.122 3.905 3.918 sum_up_and_integrate 119 10.3 0.001 0.001 3.671 3.677 integrate_v_rspace 119 11.3 0.004 0.004 3.660 3.666 qs_ot_get_p 119 10.4 0.001 0.001 3.244 3.380 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.695 3.037 cp_fm_upper_to_full 72 14.2 2.119 3.028 2.119 3.028 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.473 2.871 apply_single 119 13.6 0.000 0.000 2.473 2.871 calculate_first_density_matrix 1 7.0 0.000 0.000 2.858 2.867 make_m2s 4572 13.5 0.037 0.037 2.343 2.495 acc_transpose_blocks 9144 15.5 0.045 0.046 2.126 2.376 make_images 4572 14.5 0.355 0.389 2.223 2.375 fft_wrap_pw1pw2 1201 11.6 0.014 0.014 2.349 2.357 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.336 2.337 calculate_dm_sparse 119 9.5 0.000 0.000 2.299 2.314 dbcsr_complete_redistribute 329 12.2 0.322 0.338 1.614 2.176 grid_integrate_task_list 119 12.3 2.087 2.126 2.087 2.126 mp_sum_l 7287 12.8 1.323 2.113 1.323 2.113 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.035 2.086 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.997 2.041 fft_wrap_pw1pw2_140 487 12.2 0.179 0.180 2.000 2.009 ot_diis_step 108 11.5 0.014 0.014 2.005 2.006 density_rs2pw 119 9.7 0.003 0.003 1.936 1.955 qs_energies_init_hamiltonians 11 5.9 0.064 0.093 1.881 1.910 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.325 1.870 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.864 1.866 fft3d_ps 1201 13.6 0.855 0.876 1.800 1.808 mp_alltoall_i22 627 13.8 0.974 1.566 0.974 1.566 grid_collocate_task_list 119 9.7 1.526 1.547 1.526 1.547 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.993 1.540 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.511 1.512 jit_kernel_multiply 6 15.5 0.883 1.416 0.883 1.416 wfi_extrapolate 11 7.9 0.001 0.001 1.362 1.362 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.306 1.326 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.307 1.314 hybrid_alltoall_any 4725 16.4 0.091 0.151 1.025 1.229 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.226 1.227 cp_fm_diag_elpa_base 50 14.0 1.140 1.154 1.225 1.225 mp_alltoall_d11v 2130 13.8 1.167 1.213 1.167 1.213 acc_transpose_blocks_kernels 9144 16.5 0.120 0.122 0.962 1.177 potential_pw2rs 119 12.3 0.013 0.014 1.170 1.171 qs_env_update_s_mstruct 11 6.9 0.007 0.010 1.123 1.161 acc_transpose_blocks_sync 27432 16.5 1.103 1.136 1.103 1.136 make_images_data 4572 15.5 0.046 0.049 0.944 1.117 cp_fm_cholesky_invert 11 10.9 1.091 1.098 1.091 1.098 jit_kernel_transpose 5 15.6 0.842 1.056 0.842 1.056 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.994 1.017 qs_create_task_list 11 7.9 0.001 0.001 0.927 0.938 generate_qs_task_list 11 8.9 0.367 0.387 0.927 0.938 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.894 0.906 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.520000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=727.454545, yerr=12.499917 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 496.885760E+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 276192. 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 0.103 0.142 84.652 84.654 qs_mol_dyn_low 1 2.0 0.005 0.024 83.977 83.994 qs_forces 11 3.9 0.003 0.003 83.841 83.842 qs_energies 11 4.9 0.001 0.001 80.992 81.014 scf_env_do_scf 11 5.9 0.000 0.001 71.511 71.512 scf_env_do_scf_inner_loop 99 6.5 0.006 0.038 66.282 66.282 dbcsr_multiply_generic 2055 12.4 0.121 0.132 53.371 53.730 qs_scf_new_mos 99 7.5 0.000 0.001 49.461 49.566 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.461 49.566 ot_scf_mini 99 9.5 0.002 0.002 46.997 47.093 multiply_cannon 2055 13.4 0.174 0.178 43.678 44.589 multiply_cannon_loop 2055 14.4 1.835 1.916 42.752 43.680 velocity_verlet 10 3.0 0.007 0.053 42.217 42.220 ot_mini 99 10.5 0.001 0.001 28.114 28.206 qs_ot_get_derivative 99 11.5 0.001 0.001 21.213 21.305 multiply_cannon_multrec 49320 15.4 11.104 11.911 17.590 18.373 rebuild_ks_matrix 110 8.3 0.000 0.000 14.416 14.578 qs_ks_build_kohn_sham_matrix 110 9.3 0.010 0.011 14.416 14.578 mp_waitall_1 220248 16.4 11.797 12.911 11.797 12.911 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.659 12.799 qs_ot_get_p 110 10.4 0.001 0.002 10.171 10.290 multiply_cannon_sync_h2d 49320 15.4 9.352 9.972 9.352 9.972 multiply_cannon_metrocomm3 49320 15.4 0.081 0.085 7.118 8.407 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.424 8.000 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.271 7.755 apply_single 110 13.6 0.000 0.001 7.271 7.755 init_scf_run 11 5.9 0.000 0.002 7.265 7.266 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.265 7.266 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.837 6.893 dbcsr_mm_accdrv_process 87628 16.1 3.219 3.440 6.359 6.857 sum_up_and_integrate 110 10.3 0.002 0.003 6.819 6.832 integrate_v_rspace 110 11.3 0.003 0.003 6.794 6.813 ot_diis_step 99 11.5 0.006 0.006 6.609 6.609 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.546 6.601 mp_sum_l 6594 12.7 5.258 6.448 5.258 6.448 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.118 6.279 calculate_rho_elec 110 8.6 0.020 0.024 6.117 6.278 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.767 5.768 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.279 5.280 cp_fm_redistribute_end 48 14.0 2.680 5.253 2.690 5.257 init_scf_loop 11 6.9 0.000 0.000 5.197 5.197 cp_fm_diag_elpa_base 48 14.0 2.557 5.139 2.565 5.153 make_m2s 4110 13.4 0.061 0.065 4.020 4.132 make_images 4110 14.4 0.178 0.190 3.925 4.041 calculate_dm_sparse 110 9.5 0.000 0.001 3.888 3.983 wfi_extrapolate 11 7.9 0.001 0.001 3.980 3.980 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.972 3.974 multiply_cannon_metrocomm1 49320 15.4 0.064 0.067 2.828 3.848 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.588 3.638 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.399 3.446 grid_integrate_task_list 110 12.3 3.244 3.385 3.244 3.385 density_rs2pw 110 9.6 0.004 0.004 3.128 3.273 calculate_first_density_matrix 1 7.0 0.000 0.000 3.181 3.187 prepare_preconditioner 11 7.9 0.000 0.000 3.024 3.046 make_preconditioner 11 8.9 0.000 0.000 3.024 3.046 jit_kernel_multiply 13 15.9 2.855 2.994 2.855 2.994 acc_transpose_blocks 49320 15.4 0.213 0.230 2.731 2.877 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.746 2.792 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 2.603 2.661 mp_alltoall_d11v 2046 13.8 2.233 2.541 2.233 2.541 potential_pw2rs 110 12.3 0.005 0.006 2.422 2.436 grid_collocate_task_list 110 9.6 2.160 2.274 2.160 2.274 fft_wrap_pw1pw2_140 451 12.1 0.092 0.098 2.210 2.273 fft3d_ps 1111 13.6 0.725 0.808 2.143 2.193 transfer_rs2pw 451 10.6 0.006 0.006 1.910 2.076 mp_waitany 14300 13.8 1.841 2.017 1.841 2.017 mp_sum_d 3891 11.9 1.500 2.003 1.500 2.003 make_images_data 4110 15.4 0.043 0.047 1.820 1.988 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.895 1.916 hybrid_alltoall_any 4261 16.3 0.084 0.482 1.583 1.892 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.721 1.755 transfer_pw2rs 451 13.1 0.006 0.007 1.707 1.716 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.654000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.181818, yerr=2.328409 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 592.371712E+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 3087893. 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 0.034 0.042 69.319 69.321 qs_mol_dyn_low 1 2.0 0.022 0.064 68.879 68.898 qs_forces 11 3.9 0.003 0.003 68.705 68.710 qs_energies 11 4.9 0.015 0.046 65.380 65.388 scf_env_do_scf 11 5.9 0.000 0.001 56.368 56.368 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.410 49.411 dbcsr_multiply_generic 2055 12.4 0.116 0.120 38.496 38.675 velocity_verlet 10 3.0 0.010 0.023 35.399 35.424 qs_scf_new_mos 99 7.5 0.001 0.001 33.638 33.795 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.638 33.794 multiply_cannon 2055 13.4 0.223 0.242 31.806 33.034 ot_scf_mini 99 9.5 0.003 0.003 31.963 32.098 multiply_cannon_loop 2055 14.4 1.160 1.182 30.659 31.431 ot_mini 99 10.5 0.001 0.001 18.513 18.660 multiply_cannon_multrec 24660 15.4 7.003 8.896 14.514 16.351 rebuild_ks_matrix 110 8.3 0.000 0.001 13.586 13.691 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 13.586 13.690 qs_ot_get_derivative 99 11.5 0.001 0.001 12.758 12.893 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.967 12.063 mp_waitall_1 176588 16.5 7.608 9.938 7.608 9.938 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.165 7.990 multiply_cannon_sync_h2d 24660 15.4 6.449 7.730 6.449 7.730 dbcsr_mm_accdrv_process 52282 16.1 5.864 6.608 7.342 7.700 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.421 7.114 apply_single 110 13.6 0.000 0.001 6.421 7.114 qs_ot_get_p 110 10.4 0.020 0.030 6.799 6.942 init_scf_loop 11 6.9 0.000 0.000 6.919 6.920 init_scf_run 11 5.9 0.000 0.001 6.511 6.512 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.511 6.512 sum_up_and_integrate 110 10.3 0.002 0.003 6.274 6.288 integrate_v_rspace 110 11.3 0.002 0.003 6.247 6.263 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.723 5.731 calculate_rho_elec 110 8.6 0.039 0.047 5.722 5.730 ot_diis_step 99 11.5 0.010 0.010 5.705 5.706 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.770 5.465 prepare_preconditioner 11 7.9 0.000 0.000 4.876 4.901 make_preconditioner 11 8.9 0.000 0.000 4.876 4.901 qs_ot_p2m_diag 48 11.0 0.032 0.048 4.833 4.854 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.511 4.607 make_m2s 4110 13.4 0.057 0.060 4.267 4.585 make_images 4110 14.4 0.404 0.463 4.155 4.468 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.370 4.374 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.796 3.797 cp_fm_redistribute_end 48 14.0 1.912 3.767 1.918 3.769 cp_fm_diag_elpa_base 48 14.0 1.787 3.632 1.844 3.707 wfi_extrapolate 11 7.9 0.006 0.043 3.480 3.480 calculate_dm_sparse 110 9.5 0.001 0.001 3.396 3.422 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.305 3.384 grid_integrate_task_list 110 12.3 3.151 3.338 3.151 3.338 fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.129 3.275 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.247 3.247 density_rs2pw 110 9.6 0.004 0.004 2.981 3.167 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.918 2.949 calculate_first_density_matrix 1 7.0 0.000 0.000 2.936 2.938 fft_wrap_pw1pw2_140 451 12.1 0.109 0.118 2.638 2.783 make_images_data 4110 15.4 0.048 0.053 2.310 2.644 fft3d_ps 1111 13.6 1.067 1.273 2.509 2.639 hybrid_alltoall_any 4261 16.3 0.105 0.454 2.033 2.572 mp_sum_l 6594 12.7 1.818 2.501 1.818 2.501 cp_fm_cholesky_invert 11 10.9 2.365 2.380 2.365 2.380 grid_collocate_task_list 110 9.6 2.166 2.371 2.166 2.371 jit_kernel_multiply 10 16.4 1.106 2.187 1.106 2.187 potential_pw2rs 110 12.3 0.008 0.008 2.169 2.178 acc_transpose_blocks 24660 15.4 0.116 0.119 1.996 2.053 mp_alltoall_d11v 2046 13.8 1.833 2.049 1.833 2.049 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.983 2.005 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.959 1.974 qs_energies_init_hamiltonians 11 5.9 0.014 0.033 1.944 1.957 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.780 1.793 transfer_rs2pw 451 10.6 0.007 0.008 1.503 1.635 multiply_cannon_metrocomm4 22605 15.4 0.079 0.084 0.765 1.583 build_core_hamiltonian_matrix_ 11 4.9 0.005 0.010 1.392 1.500 mp_allgather_i34 2055 14.4 0.457 1.489 0.457 1.489 mp_waitany 10164 13.8 1.219 1.402 1.219 1.402 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.321000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.909091, yerr=7.051171 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 667.316224E+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 0.064 0.086 61.345 61.349 qs_mol_dyn_low 1 2.0 0.018 0.126 60.646 60.657 qs_forces 11 3.9 0.003 0.003 59.400 59.405 qs_energies 11 4.9 0.002 0.010 56.202 56.209 scf_env_do_scf 11 5.9 0.000 0.001 47.642 47.642 scf_env_do_scf_inner_loop 99 6.5 0.008 0.022 39.925 39.925 velocity_verlet 10 3.0 0.015 0.106 32.624 32.677 dbcsr_multiply_generic 2055 12.4 0.114 0.118 29.436 29.719 qs_scf_new_mos 99 7.5 0.001 0.001 25.518 25.644 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.517 25.644 ot_scf_mini 99 9.5 0.002 0.003 24.262 24.399 multiply_cannon 2055 13.4 0.211 0.222 23.032 24.191 multiply_cannon_loop 2055 14.4 0.818 0.859 21.940 22.982 ot_mini 99 10.5 0.001 0.001 13.898 14.033 rebuild_ks_matrix 110 8.3 0.000 0.000 12.294 12.467 qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.049 12.293 12.467 multiply_cannon_multrec 16440 15.4 3.611 4.495 10.279 11.175 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.842 10.998 mp_waitall_1 139946 16.5 7.083 10.165 7.083 10.165 qs_ot_get_derivative 99 11.5 0.001 0.001 9.454 9.589 init_scf_loop 11 6.9 0.000 0.000 7.676 7.676 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.479 7.484 dbcsr_mm_accdrv_process 34862 16.1 5.825 6.189 6.513 6.701 sum_up_and_integrate 110 10.3 0.004 0.020 6.184 6.199 integrate_v_rspace 110 11.3 0.003 0.003 6.156 6.172 init_scf_run 11 5.9 0.000 0.001 5.959 5.959 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.958 5.959 prepare_preconditioner 11 7.9 0.000 0.000 5.731 5.748 make_preconditioner 11 8.9 0.000 0.000 5.731 5.748 qs_ot_get_p 110 10.4 0.002 0.005 5.539 5.694 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.521 5.530 calculate_rho_elec 110 8.6 0.058 0.058 5.520 5.530 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.170 5.405 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.955 5.360 apply_single 110 13.6 0.000 0.000 4.954 5.359 make_m2s 4110 13.4 0.049 0.051 4.196 4.465 ot_diis_step 99 11.5 0.011 0.011 4.412 4.412 make_images 4110 14.4 0.397 0.520 4.079 4.349 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.239 3.889 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.861 3.867 multiply_cannon_sync_h2d 16440 15.4 3.203 3.850 3.203 3.850 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.482 3.482 grid_integrate_task_list 110 12.3 3.186 3.412 3.186 3.412 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.302 3.303 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.056 3.063 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.953 3.003 calculate_first_density_matrix 1 7.0 0.000 0.000 2.974 2.975 density_rs2pw 110 9.6 0.004 0.004 2.775 2.963 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.895 2.904 cp_fm_diag_elpa_base 48 14.0 2.853 2.868 2.893 2.902 wfi_extrapolate 11 7.9 0.001 0.002 2.893 2.893 make_images_data 4110 15.4 0.046 0.049 2.350 2.688 fft_wrap_pw1pw2_140 451 12.1 0.126 0.130 2.615 2.623 hybrid_alltoall_any 4261 16.3 0.109 0.379 2.088 2.600 calculate_dm_sparse 110 9.5 0.001 0.001 2.566 2.592 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.489 2.565 multiply_cannon_metrocomm4 14385 15.4 0.047 0.054 0.891 2.558 mp_irecv_dv 48980 15.7 0.814 2.415 0.814 2.415 cp_fm_cholesky_invert 11 10.9 2.371 2.382 2.371 2.382 fft3d_ps 1111 13.6 1.080 1.093 2.371 2.381 grid_collocate_task_list 110 9.6 2.217 2.379 2.217 2.379 mp_sum_l 6594 12.7 1.659 2.350 1.659 2.350 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.124 2.129 mp_alltoall_d11v 2046 13.8 1.890 2.073 1.890 2.073 potential_pw2rs 110 12.3 0.009 0.010 2.040 2.047 dbcsr_complete_redistribute 325 12.2 0.303 0.334 1.436 1.746 acc_transpose_blocks 16440 15.4 0.077 0.079 1.654 1.727 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.650 1.668 transfer_rs2pw 451 10.6 0.005 0.006 1.369 1.581 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.509 1.521 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.015 1.370 1.479 mp_waitany 17072 13.8 1.211 1.454 1.211 1.454 mp_allgather_i34 2055 14.4 0.393 1.440 0.393 1.440 cp_fm_cholesky_decompose 22 10.9 1.345 1.370 1.345 1.370 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.297 1.305 qs_env_update_s_mstruct 11 6.9 0.051 0.071 1.196 1.287 mp_sum_dm 438 4.9 1.183 1.263 1.183 1.263 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.349000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.636364, yerr=8.678843 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 741.527552E+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 0.088 0.135 68.136 68.136 qs_mol_dyn_low 1 2.0 0.005 0.044 67.142 67.157 qs_forces 11 3.9 0.013 0.042 66.480 66.483 qs_energies 11 4.9 0.001 0.003 63.055 63.069 scf_env_do_scf 11 5.9 0.001 0.001 53.416 53.422 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.749 43.750 velocity_verlet 10 3.0 0.119 0.154 36.523 36.544 dbcsr_multiply_generic 2055 12.4 0.125 0.138 32.434 32.657 qs_scf_new_mos 99 7.5 0.001 0.001 28.882 29.033 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.881 29.032 ot_scf_mini 99 9.5 0.002 0.003 27.156 27.267 multiply_cannon 2055 13.4 0.236 0.257 24.897 25.795 multiply_cannon_loop 2055 14.4 1.422 1.491 23.308 23.962 ot_mini 99 10.5 0.001 0.001 15.412 15.553 multiply_cannon_multrec 24660 15.4 4.082 6.895 13.460 14.528 rebuild_ks_matrix 110 8.3 0.000 0.000 12.275 12.386 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.275 12.386 qs_ot_get_derivative 99 11.5 0.001 0.001 11.166 11.285 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.871 10.969 dbcsr_mm_accdrv_process 52304 16.0 8.048 9.378 9.221 10.310 init_scf_loop 11 6.9 0.000 0.000 9.619 9.620 prepare_preconditioner 11 7.9 0.000 0.000 7.792 7.810 make_preconditioner 11 8.9 0.000 0.000 7.792 7.810 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.616 7.422 init_scf_run 11 5.9 0.000 0.001 6.756 6.757 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.756 6.756 qs_ot_get_p 110 10.4 0.011 0.045 6.564 6.702 mp_waitall_1 121746 16.5 4.607 6.615 4.607 6.615 sum_up_and_integrate 110 10.3 0.001 0.002 6.366 6.380 integrate_v_rspace 110 11.3 0.003 0.003 6.340 6.353 make_m2s 4110 13.4 0.060 0.061 5.689 6.069 make_images 4110 14.4 0.574 0.688 5.547 5.925 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.825 5.835 calculate_rho_elec 110 8.6 0.077 0.081 5.824 5.834 qs_ot_p2m_diag 48 11.0 0.054 0.063 4.445 4.459 ot_diis_step 99 11.5 0.011 0.011 4.198 4.198 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.096 4.182 apply_single 110 13.6 0.000 0.000 4.095 4.182 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.889 3.891 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.862 3.863 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.691 3.740 multiply_cannon_metrocomm3 24660 15.4 0.037 0.039 1.541 3.677 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.535 3.598 calculate_first_density_matrix 1 7.0 0.000 0.000 3.579 3.582 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.384 3.415 grid_integrate_task_list 110 12.3 3.291 3.409 3.291 3.409 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.323 3.362 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.239 3.249 cp_fm_diag_elpa_base 48 14.0 3.170 3.196 3.235 3.246 calculate_dm_sparse 110 9.5 0.001 0.001 3.167 3.208 make_images_data 4110 15.4 0.048 0.052 2.757 3.135 density_rs2pw 110 9.6 0.004 0.004 2.919 3.126 hybrid_alltoall_any 4261 16.3 0.122 0.458 2.395 3.102 dbcsr_complete_redistribute 325 12.2 0.446 0.517 2.416 3.084 wfi_extrapolate 11 7.9 0.001 0.001 3.072 3.072 acc_transpose_blocks 24660 15.4 0.111 0.114 2.906 3.025 cp_fm_upper_to_full 70 14.2 2.079 2.926 2.079 2.926 fft_wrap_pw1pw2_140 451 12.1 0.145 0.149 2.819 2.853 fft3d_ps 1111 13.6 1.128 1.166 2.654 2.674 multiply_cannon_sync_h2d 24660 15.4 2.367 2.593 2.367 2.593 cp_fm_cholesky_invert 11 10.9 2.580 2.592 2.580 2.592 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.790 2.460 grid_collocate_task_list 110 9.6 2.264 2.400 2.264 2.400 qs_energies_init_hamiltonians 11 5.9 0.007 0.021 2.376 2.388 mp_alltoall_d11v 2046 13.8 2.073 2.254 2.073 2.254 potential_pw2rs 110 12.3 0.012 0.013 2.137 2.148 mp_sum_l 6594 12.7 1.243 1.897 1.243 1.897 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.865 1.895 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.167 1.820 mp_alltoall_i22 605 13.7 1.050 1.775 1.050 1.775 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.699 1.717 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.713 mp_allgather_i34 2055 14.4 0.676 1.694 0.676 1.694 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.654 1.666 acc_transpose_blocks_sync 73980 16.4 1.421 1.530 1.421 1.530 transfer_rs2pw 451 10.6 0.005 0.006 1.326 1.527 cp_fm_cholesky_decompose 22 10.9 1.433 1.472 1.433 1.472 mp_waitany 13376 13.8 1.154 1.422 1.154 1.422 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.285 1.401 multiply_cannon_metrocomm4 20550 15.4 0.059 0.063 0.849 1.399 mp_alltoall_z22v 1111 15.6 1.312 1.384 1.312 1.384 acc_transpose_blocks_kernels 24660 16.4 0.307 0.316 1.332 1.366 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=68.136000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=701.818182, yerr=10.827727 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 864.743424E+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 0.071 0.136 58.293 58.293 qs_mol_dyn_low 1 2.0 0.003 0.010 57.210 57.257 qs_forces 11 3.9 0.005 0.012 57.144 57.146 qs_energies 11 4.9 0.001 0.001 53.486 53.491 scf_env_do_scf 11 5.9 0.000 0.001 43.746 43.746 scf_env_do_scf_inner_loop 99 6.5 0.019 0.054 36.375 36.376 velocity_verlet 10 3.0 0.002 0.002 31.207 31.210 dbcsr_multiply_generic 2055 12.4 0.111 0.116 24.851 25.009 qs_scf_new_mos 99 7.5 0.001 0.001 21.816 21.895 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.816 21.895 ot_scf_mini 99 9.5 0.002 0.002 20.541 20.611 multiply_cannon 2055 13.4 0.241 0.255 18.994 20.282 multiply_cannon_loop 2055 14.4 0.603 0.622 17.668 17.891 rebuild_ks_matrix 110 8.3 0.000 0.000 11.734 11.781 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.733 11.781 ot_mini 99 10.5 0.001 0.001 11.327 11.391 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.438 10.479 multiply_cannon_multrec 8220 15.4 3.238 4.511 8.140 9.068 mp_waitall_1 103326 16.6 6.199 7.942 6.199 7.942 qs_ot_get_derivative 99 11.5 0.001 0.001 7.537 7.606 init_scf_loop 11 6.9 0.000 0.000 7.318 7.319 init_scf_run 11 5.9 0.000 0.001 6.274 6.274 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.274 6.274 sum_up_and_integrate 110 10.3 0.001 0.002 6.210 6.221 integrate_v_rspace 110 11.3 0.003 0.003 6.183 6.194 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.862 5.875 calculate_rho_elec 110 8.6 0.115 0.116 5.861 5.875 dbcsr_mm_accdrv_process 17442 15.9 3.445 5.048 4.760 5.738 prepare_preconditioner 11 7.9 0.000 0.000 5.562 5.569 make_preconditioner 11 8.9 0.000 0.000 5.562 5.569 qs_ot_get_p 110 10.4 0.061 0.065 5.266 5.327 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.147 5.219 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.149 4.622 make_m2s 4110 13.4 0.038 0.039 4.380 4.618 make_images 4110 14.4 0.647 0.708 4.250 4.484 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.805 3.862 apply_single 110 13.6 0.000 0.000 3.805 3.862 ot_diis_step 99 11.5 0.012 0.012 3.765 3.765 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.690 3.695 calculate_first_density_matrix 1 7.0 0.000 0.000 3.569 3.570 grid_integrate_task_list 110 12.3 3.379 3.522 3.379 3.522 fft_wrap_pw1pw2 1111 11.6 0.014 0.015 3.494 3.504 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.378 3.380 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.340 3.342 qs_energies_init_hamiltonians 11 5.9 0.008 0.033 3.038 3.041 fft_wrap_pw1pw2_140 451 12.1 0.192 0.194 2.974 2.990 density_rs2pw 110 9.6 0.004 0.004 2.807 2.913 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.855 2.876 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.705 2.713 cp_fm_diag_elpa_base 48 14.0 2.648 2.674 2.703 2.711 hybrid_alltoall_any 4261 16.3 0.202 0.851 2.343 2.707 calculate_dm_sparse 110 9.5 0.001 0.001 2.674 2.705 fft3d_ps 1111 13.6 1.277 1.289 2.653 2.668 cp_fm_cholesky_invert 11 10.9 2.652 2.659 2.652 2.659 make_images_data 4110 15.4 0.041 0.046 2.330 2.640 wfi_extrapolate 11 7.9 0.001 0.001 2.609 2.609 grid_collocate_task_list 110 9.6 2.368 2.457 2.368 2.457 multiply_cannon_sync_h2d 8220 15.4 2.359 2.448 2.359 2.448 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.352 2.403 mp_alltoall_d11v 2046 13.8 1.939 2.087 1.939 2.087 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.993 2.024 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.790 1.990 qs_env_update_s_mstruct 11 6.9 0.318 0.329 1.853 1.984 potential_pw2rs 110 12.3 0.015 0.015 1.963 1.966 acc_transpose_blocks 8220 15.4 0.039 0.041 1.886 1.910 dbcsr_complete_redistribute 325 12.2 0.582 0.660 1.658 1.740 jit_kernel_multiply 8 15.6 0.992 1.720 0.992 1.720 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.627 1.634 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.612 1.623 mp_allgather_i34 2055 14.4 0.483 1.615 0.483 1.615 cp_fm_cholesky_decompose 22 10.9 1.436 1.460 1.436 1.460 qs_create_task_list 11 7.9 0.022 0.025 1.238 1.337 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.298 1.327 generate_qs_task_list 11 8.9 0.373 0.439 1.217 1.316 transfer_rs2pw 451 10.6 0.005 0.006 1.164 1.292 mp_waitany 9240 13.8 1.084 1.247 1.084 1.247 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.842 1.231 acc_transpose_blocks_kernels 8220 16.4 0.114 0.116 1.171 1.198 mp_alltoall_z22v 1111 15.6 1.145 1.168 1.145 1.168 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.293000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=818.181818, yerr=8.663593 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 1.407332E+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 0.107 0.147 82.301 82.302 qs_mol_dyn_low 1 2.0 0.005 0.018 81.513 81.542 qs_forces 11 3.9 0.024 0.035 81.131 81.134 qs_energies 11 4.9 0.013 0.038 77.012 77.024 scf_env_do_scf 11 5.9 0.001 0.001 64.358 64.358 velocity_verlet 10 3.0 0.315 0.321 48.496 48.502 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.721 43.723 dbcsr_multiply_generic 2055 12.4 0.151 0.156 32.207 32.260 qs_scf_new_mos 99 7.5 0.001 0.001 26.817 26.855 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.816 26.854 multiply_cannon 2055 13.4 0.334 0.352 24.823 25.576 ot_scf_mini 99 9.5 0.002 0.002 25.014 25.046 multiply_cannon_loop 2055 14.4 0.825 0.844 22.977 23.516 init_scf_loop 11 6.9 0.000 0.000 20.566 20.568 prepare_preconditioner 11 7.9 0.000 0.000 18.492 18.499 make_preconditioner 11 8.9 0.000 0.000 18.492 18.499 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.541 17.995 ot_mini 99 10.5 0.001 0.001 14.456 14.483 rebuild_ks_matrix 110 8.3 0.000 0.001 13.505 13.551 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.505 13.550 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.271 12.313 cp_fm_upper_to_full 70 14.2 8.353 11.920 8.353 11.920 multiply_cannon_multrec 8220 15.4 4.174 4.341 10.635 11.141 mp_waitall_1 84994 16.7 8.239 10.119 8.239 10.119 qs_ot_get_derivative 99 11.5 0.001 0.001 9.779 9.812 init_scf_run 11 5.9 0.001 0.010 8.273 8.273 scf_env_initial_rho_setup 11 6.9 0.037 0.056 8.271 8.272 dbcsr_complete_redistribute 325 12.2 0.949 0.972 5.510 7.759 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.391 7.008 dbcsr_mm_accdrv_process 11614 15.7 4.126 4.374 6.312 6.909 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.803 6.832 calculate_rho_elec 110 8.6 0.227 0.227 6.803 6.831 copy_fm_to_dbcsr 174 11.2 0.001 0.001 4.491 6.736 sum_up_and_integrate 110 10.3 0.002 0.002 6.552 6.569 integrate_v_rspace 110 11.3 0.004 0.004 6.524 6.541 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 3.935 6.156 make_m2s 4110 13.4 0.043 0.043 5.578 6.081 make_images 4110 14.4 0.877 0.914 5.389 5.891 mp_alltoall_i22 605 13.7 3.553 5.824 3.553 5.824 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.883 5.446 apply_single 110 13.6 0.000 0.000 4.883 5.446 qs_ot_get_p 110 10.4 0.004 0.010 5.212 5.240 calculate_first_density_matrix 1 7.0 0.000 0.000 4.917 4.953 ot_diis_step 99 11.5 0.015 0.015 4.656 4.656 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.470 4.472 fft_wrap_pw1pw2 1111 11.6 0.016 0.016 4.453 4.463 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.969 3.987 fft_wrap_pw1pw2_140 451 12.1 0.363 0.365 3.902 3.916 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.314 3.827 qs_energies_init_hamiltonians 11 5.9 0.016 0.030 3.761 3.779 calculate_dm_sparse 110 9.5 0.001 0.001 3.722 3.749 hybrid_alltoall_any 4261 16.3 0.263 0.568 2.974 3.745 grid_integrate_task_list 110 12.3 3.673 3.741 3.673 3.741 cp_fm_cholesky_invert 11 10.9 3.728 3.737 3.728 3.737 make_images_data 4110 15.4 0.044 0.047 2.999 3.645 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.620 3.628 fft3d_ps 1111 13.6 1.825 1.848 3.311 3.321 density_rs2pw 110 9.6 0.004 0.004 3.273 3.290 wfi_extrapolate 11 7.9 0.001 0.001 3.206 3.206 multiply_cannon_sync_h2d 8220 15.4 3.124 3.167 3.124 3.167 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.103 3.104 acc_transpose_blocks 8220 15.4 0.041 0.042 2.625 2.954 grid_collocate_task_list 110 9.6 2.663 2.673 2.663 2.673 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.620 2.636 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.510 2.511 cp_fm_diag_elpa_base 48 14.0 2.211 2.288 2.509 2.509 jit_kernel_multiply 8 15.0 1.986 2.325 1.986 2.325 qs_env_update_s_mstruct 11 6.9 0.009 0.017 2.230 2.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.217 2.236 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.105 2.181 potential_pw2rs 110 12.3 0.021 0.021 2.110 2.114 mp_alltoall_d11v 2046 13.8 2.031 2.090 2.031 2.090 qs_create_task_list 11 7.9 0.008 0.021 1.893 1.940 generate_qs_task_list 11 8.9 0.732 0.785 1.885 1.919 acc_transpose_blocks_kernels 8220 16.4 0.116 0.118 1.549 1.882 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.837 1.841 jit_kernel_transpose 5 15.6 1.433 1.765 1.433 1.765 cp_fm_cholesky_decompose 22 10.9 1.714 1.753 1.714 1.753 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.728 1.748 qs_ot_get_orbitals 99 10.5 0.000 0.000 1.638 1.658 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=82.302000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1258.000000, yerr=56.759461 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 633.798656E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955597216 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4027 66905. MP_Allreduce 11129 795. MP_Sync 87 MP_Alltoall 2226 2341545. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.167 209.235 209.236 qs_mol_dyn_low 1 2.0 0.025 0.126 208.399 208.433 qs_forces 11 3.9 0.008 0.028 207.976 207.995 qs_energies 11 4.9 0.018 0.136 202.335 202.375 scf_env_do_scf 11 5.9 0.006 0.046 183.517 183.534 scf_env_do_scf_inner_loop 117 6.6 0.030 0.170 164.595 164.597 dbcsr_multiply_generic 2507 12.6 0.189 0.200 128.748 129.662 qs_scf_new_mos 117 7.6 0.001 0.001 125.236 125.548 qs_scf_loop_do_ot 117 8.6 0.004 0.026 125.235 125.547 velocity_verlet 10 3.0 0.074 0.286 122.400 122.406 ot_scf_mini 117 9.6 0.004 0.015 118.434 118.698 multiply_cannon 2507 13.6 0.235 0.242 103.626 105.590 multiply_cannon_loop 2507 14.6 2.410 2.477 101.488 103.603 ot_mini 117 10.6 0.001 0.006 67.481 67.724 multiply_cannon_multrec 60168 15.6 31.785 33.846 42.436 44.659 qs_ot_get_derivative 117 11.6 0.003 0.015 42.373 42.620 rebuild_ks_matrix 128 8.3 0.001 0.001 33.726 33.946 qs_ks_build_kohn_sham_matrix 128 9.3 0.023 0.084 33.725 33.945 mp_waitall_1 267128 16.5 29.746 33.330 29.746 33.330 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.334 30.540 qs_ot_get_p 128 10.4 0.003 0.014 28.570 28.762 multiply_cannon_sync_h2d 60168 15.6 26.347 28.168 26.347 28.168 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.542 25.914 apply_single 128 13.6 0.001 0.001 24.542 25.913 ot_diis_step 117 11.6 0.007 0.008 24.834 24.835 qs_ot_p2m_diag 83 11.4 0.080 0.100 21.941 22.002 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.336 20.508 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.028 19.032 init_scf_loop 11 6.9 0.006 0.048 18.830 18.838 multiply_cannon_metrocomm3 60168 15.6 0.118 0.124 16.663 18.370 cp_fm_diag_elpa 83 13.4 0.000 0.000 15.984 16.013 cp_fm_diag_elpa_base 83 14.4 15.935 15.968 15.978 16.006 make_m2s 5014 13.6 0.105 0.113 14.297 14.689 make_images 5014 14.6 0.399 0.419 14.111 14.510 prepare_preconditioner 11 7.9 0.000 0.000 14.026 14.084 make_preconditioner 11 8.9 0.006 0.048 14.026 14.084 init_scf_run 11 5.9 0.002 0.015 13.933 13.938 scf_env_initial_rho_setup 11 6.9 0.002 0.009 13.931 13.937 sum_up_and_integrate 128 10.3 0.002 0.004 13.729 13.744 integrate_v_rspace 128 11.3 0.003 0.004 13.670 13.688 make_full_inverse_cholesky 11 9.9 0.000 0.000 13.280 13.415 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.883 13.046 calculate_rho_elec 128 8.7 0.045 0.064 12.882 13.045 mp_sum_l 7950 12.9 9.650 11.187 9.650 11.187 dbcsr_mm_accdrv_process 124484 16.2 4.755 4.905 10.225 10.819 calculate_dm_sparse 128 9.5 0.001 0.001 9.100 9.204 wfi_extrapolate 11 7.9 0.015 0.116 9.009 9.009 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.502 8.657 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.249 8.339 multiply_cannon_metrocomm1 60168 15.6 0.095 0.098 6.548 8.013 cp_fm_cholesky_invert 11 10.9 7.891 7.908 7.891 7.908 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.793 7.806 make_images_data 5014 15.6 0.066 0.072 6.836 7.748 grid_integrate_task_list 128 12.3 7.044 7.537 7.044 7.537 hybrid_alltoall_any 5200 16.5 0.293 2.258 6.001 7.304 density_rs2pw 128 9.7 0.006 0.007 6.305 6.989 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.843 6.940 fft_wrap_pw1pw2 1291 11.7 0.018 0.024 6.493 6.762 mp_alltoall_d11v 2415 14.1 4.708 5.840 4.708 5.840 fft_wrap_pw1pw2_140 523 12.2 0.234 0.244 5.613 5.794 fft3d_ps 1291 13.7 2.088 2.588 5.315 5.528 grid_collocate_task_list 128 9.7 4.840 5.203 4.840 5.203 calculate_first_density_matrix 1 7.0 0.000 0.004 4.740 4.754 mp_sum_d 4481 12.1 3.711 4.500 3.711 4.500 potential_pw2rs 128 12.3 0.009 0.010 4.232 4.257 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.236000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.818182, yerr=7.119987 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 848.400384E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4017 67522. MP_Allreduce 11103 959. MP_Sync 87 MP_Alltoall 1969 6495309. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.081 192.206 192.207 qs_mol_dyn_low 1 2.0 0.024 0.193 191.581 191.609 qs_forces 11 3.9 0.010 0.023 191.375 191.394 qs_energies 11 4.9 0.001 0.002 184.492 184.543 scf_env_do_scf 11 5.9 0.002 0.015 165.863 165.880 scf_env_do_scf_inner_loop 117 6.6 0.005 0.012 138.149 138.152 velocity_verlet 10 3.0 0.006 0.028 118.041 118.046 dbcsr_multiply_generic 2507 12.6 0.188 0.194 101.511 103.011 qs_scf_new_mos 117 7.6 0.001 0.001 98.820 99.396 qs_scf_loop_do_ot 117 8.6 0.001 0.001 98.819 99.395 ot_scf_mini 117 9.6 0.004 0.004 93.903 94.570 multiply_cannon 2507 13.6 0.504 0.568 79.935 85.213 multiply_cannon_loop 2507 14.6 1.563 1.626 76.558 79.601 ot_mini 117 10.6 0.001 0.001 52.134 52.733 mp_waitall_1 214728 16.6 25.997 40.511 25.997 40.511 multiply_cannon_multrec 30084 15.6 20.736 24.849 32.993 37.968 rebuild_ks_matrix 128 8.3 0.001 0.001 33.099 33.809 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.032 33.099 33.808 multiply_cannon_metrocomm3 30084 15.6 0.097 0.103 16.563 31.291 qs_ot_get_derivative 117 11.6 0.001 0.002 29.986 30.637 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.794 30.447 init_scf_loop 11 6.9 0.000 0.000 27.599 27.602 qs_ot_get_p 128 10.4 0.007 0.039 23.665 24.342 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.228 23.418 apply_single 128 13.6 0.001 0.001 22.227 23.418 prepare_preconditioner 11 7.9 0.000 0.000 23.089 23.164 make_preconditioner 11 8.9 0.000 0.000 23.089 23.164 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.886 22.315 ot_diis_step 117 11.6 0.014 0.015 21.956 21.960 multiply_cannon_sync_h2d 30084 15.6 17.768 19.625 17.768 19.625 qs_ot_p2m_diag 83 11.4 0.188 0.216 18.383 18.419 cp_dbcsr_syevd 83 12.4 0.006 0.006 17.082 17.084 make_m2s 5014 13.6 0.087 0.093 15.023 16.559 make_images 5014 14.6 1.160 1.360 14.806 16.341 sum_up_and_integrate 128 10.3 0.002 0.004 14.174 14.204 integrate_v_rspace 128 11.3 0.003 0.004 14.114 14.147 cp_fm_diag_elpa 83 13.4 0.000 0.000 13.530 13.563 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.499 13.552 calculate_rho_elec 128 8.7 0.088 0.106 13.498 13.551 cp_fm_diag_elpa_base 83 14.4 13.327 13.388 13.518 13.547 init_scf_run 11 5.9 0.000 0.008 13.485 13.486 scf_env_initial_rho_setup 11 6.9 0.003 0.011 13.484 13.486 cp_fm_cholesky_invert 11 10.9 12.760 12.795 12.760 12.795 dbcsr_mm_accdrv_process 62242 16.2 6.026 7.404 11.710 12.651 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.873 12.350 multiply_cannon_metrocomm4 27577 15.6 0.106 0.122 3.928 11.106 make_images_data 5014 15.6 0.066 0.076 8.870 10.853 mp_irecv_dv 69486 16.3 3.716 10.691 3.716 10.691 hybrid_alltoall_any 5200 16.5 0.349 1.555 7.486 10.056 wfi_extrapolate 11 7.9 0.001 0.001 8.476 8.477 fft_wrap_pw1pw2 1291 11.7 0.019 0.025 8.047 8.143 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.761 7.769 grid_integrate_task_list 128 12.3 7.156 7.490 7.156 7.490 density_rs2pw 128 9.7 0.006 0.006 7.082 7.431 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.526 7.279 calculate_dm_sparse 128 9.5 0.001 0.001 6.853 7.061 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.750 6.974 fft_wrap_pw1pw2_140 523 12.2 0.252 0.264 6.888 6.957 mp_sum_l 7950 12.9 4.776 6.852 4.776 6.852 fft3d_ps 1291 13.7 2.786 2.988 6.487 6.563 cp_fm_cholesky_decompose 22 10.9 6.010 6.102 6.010 6.102 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.495 5.575 grid_collocate_task_list 128 9.7 5.003 5.346 5.003 5.346 mp_allgather_i34 2507 14.6 1.898 5.256 1.898 5.256 mp_alltoall_d11v 2415 14.1 4.737 5.167 4.737 5.167 calculate_first_density_matrix 1 7.0 0.000 0.001 4.813 4.821 potential_pw2rs 128 12.3 0.014 0.015 4.640 4.657 mp_sum_d 4476 12.1 2.963 4.475 2.963 4.475 dbcsr_complete_redistribute 395 12.7 0.720 0.867 3.521 4.256 dbcsr_dot_sd 1318 12.0 0.770 0.846 2.619 3.855 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.207000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=808.636364, yerr=4.312197 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.033654E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+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 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937891119088 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4046 67041. MP_Allreduce 11174 996. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.063 0.069 170.564 170.564 qs_mol_dyn_low 1 2.0 0.003 0.004 169.993 170.010 qs_forces 11 3.9 0.004 0.004 169.803 169.804 qs_energies 11 4.9 0.001 0.002 163.300 163.308 scf_env_do_scf 11 5.9 0.001 0.001 145.354 145.355 scf_env_do_scf_inner_loop 118 6.6 0.009 0.028 116.793 116.793 velocity_verlet 10 3.0 0.009 0.021 106.253 106.258 dbcsr_multiply_generic 2529 12.6 0.210 0.234 84.029 85.192 qs_scf_new_mos 118 7.6 0.001 0.001 80.160 80.500 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.159 80.499 ot_scf_mini 118 9.6 0.003 0.004 75.965 76.363 multiply_cannon 2529 13.6 0.510 0.528 64.001 68.444 multiply_cannon_loop 2529 14.6 1.139 1.197 61.302 64.030 ot_mini 118 10.6 0.001 0.001 42.818 43.211 mp_waitall_1 172006 16.6 25.074 34.809 25.074 34.809 rebuild_ks_matrix 129 8.3 0.001 0.001 30.313 30.807 qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.016 30.313 30.806 init_scf_loop 11 6.9 0.000 0.000 28.461 28.462 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.385 27.835 multiply_cannon_multrec 20232 15.6 13.056 16.739 23.519 27.035 multiply_cannon_metrocomm3 20232 15.6 0.060 0.064 15.614 25.436 prepare_preconditioner 11 7.9 0.000 0.000 24.446 24.489 make_preconditioner 11 8.9 0.000 0.000 24.446 24.489 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.443 23.399 qs_ot_get_derivative 118 11.6 0.001 0.002 22.959 23.362 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.896 21.022 apply_single 129 13.6 0.001 0.001 19.896 21.022 ot_diis_step 118 11.6 0.018 0.019 19.745 19.745 qs_ot_get_p 129 10.4 0.005 0.009 18.491 18.955 make_m2s 5058 13.6 0.079 0.085 15.083 15.865 make_images 5058 14.6 1.149 1.266 14.845 15.627 multiply_cannon_sync_h2d 20232 15.6 13.699 15.139 13.699 15.139 qs_ot_p2m_diag 84 11.4 0.269 0.276 14.252 14.258 sum_up_and_integrate 129 10.3 0.002 0.003 13.666 13.694 integrate_v_rspace 129 11.3 0.003 0.004 13.606 13.631 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.188 13.189 qs_rho_update_rho_low 129 7.7 0.001 0.001 12.895 12.933 calculate_rho_elec 129 8.7 0.133 0.148 12.895 12.932 init_scf_run 11 5.9 0.000 0.001 12.698 12.698 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.698 12.698 cp_fm_cholesky_invert 11 10.9 11.633 11.653 11.633 11.653 dbcsr_mm_accdrv_process 41846 16.2 6.679 7.044 9.915 10.087 make_images_data 5058 15.6 0.063 0.073 8.932 10.025 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.790 9.807 cp_fm_diag_elpa_base 84 14.4 9.547 9.621 9.787 9.804 multiply_cannon_metrocomm4 17703 15.6 0.067 0.081 3.557 9.665 hybrid_alltoall_any 5245 16.5 0.457 2.128 7.708 9.488 mp_irecv_dv 50659 16.2 3.422 9.390 3.422 9.390 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.047 9.335 grid_integrate_task_list 129 12.3 7.364 7.843 7.364 7.843 fft_wrap_pw1pw2 1301 11.7 0.019 0.024 7.489 7.583 wfi_extrapolate 11 7.9 0.001 0.001 7.287 7.287 calculate_dm_sparse 129 9.5 0.001 0.001 6.708 6.788 fft_wrap_pw1pw2_140 527 12.2 0.286 0.294 6.613 6.728 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.658 6.665 density_rs2pw 129 9.7 0.005 0.006 6.339 6.651 cp_fm_cholesky_decompose 22 10.9 5.844 5.913 5.844 5.913 dbcsr_complete_redistribute 397 12.7 1.252 1.313 4.664 5.890 fft3d_ps 1301 13.7 2.781 2.999 5.779 5.849 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.531 5.697 grid_collocate_task_list 129 9.7 5.197 5.687 5.197 5.687 mp_alltoall_d11v 2429 14.1 4.613 5.499 4.613 5.499 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.700 5.345 calculate_first_density_matrix 1 7.0 0.000 0.000 5.227 5.230 cp_fm_upper_to_full 106 14.8 3.898 4.905 3.898 4.905 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.483 4.706 mp_sum_l 8016 12.9 3.081 4.633 3.081 4.633 mp_allgather_i34 2529 14.6 1.185 4.276 1.185 4.276 potential_pw2rs 129 12.3 0.020 0.022 4.074 4.080 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.988 4.033 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.009 4.010 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.443 3.486 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=170.564000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=978.818182, yerr=4.608652 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_performance_tests/18/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 4.387043E+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 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.114456E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769793E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921130560 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4037 67185. MP_Allreduce 11152 1080. MP_Sync 87 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.118 183.651 183.659 qs_mol_dyn_low 1 2.0 0.007 0.036 182.796 182.810 qs_forces 11 3.9 0.004 0.004 182.211 182.220 qs_energies 11 4.9 0.088 0.468 174.700 175.072 scf_env_do_scf 11 5.9 0.002 0.011 154.631 154.649 scf_env_do_scf_inner_loop 118 6.6 0.009 0.054 117.341 117.342 velocity_verlet 10 3.0 0.013 0.091 116.743 116.764 dbcsr_multiply_generic 2527 12.6 0.205 0.212 83.736 84.746 qs_scf_new_mos 118 7.6 0.001 0.001 81.132 81.457 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.131 81.456 ot_scf_mini 118 9.6 0.003 0.004 76.532 76.888 multiply_cannon 2527 13.6 0.559 0.595 58.261 61.517 multiply_cannon_loop 2527 14.6 1.864 1.954 54.588 56.850 ot_mini 118 10.6 0.001 0.001 43.640 43.976 init_scf_loop 11 6.9 0.007 0.051 37.158 37.161 multiply_cannon_multrec 30324 15.6 13.770 19.014 28.555 33.444 prepare_preconditioner 11 7.9 0.000 0.000 32.761 32.792 make_preconditioner 11 8.9 0.004 0.029 32.761 32.792 make_full_inverse_cholesky 11 9.9 0.018 0.023 27.953 31.506 rebuild_ks_matrix 129 8.3 0.001 0.001 29.850 30.142 qs_ks_build_kohn_sham_matrix 129 9.3 0.024 0.084 29.850 30.141 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.030 27.284 mp_waitall_1 149060 16.7 17.695 27.105 17.695 27.105 qs_ot_get_derivative 118 11.6 0.001 0.002 23.640 24.002 make_m2s 5054 13.6 0.093 0.098 20.933 21.848 make_images 5054 14.6 2.008 2.269 20.621 21.533 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.407 20.122 apply_single 129 13.6 0.001 0.001 19.407 20.122 ot_diis_step 118 11.6 0.018 0.019 19.860 19.862 qs_ot_get_p 129 10.4 0.018 0.025 18.826 19.171 multiply_cannon_metrocomm3 30324 15.6 0.049 0.053 6.476 15.638 dbcsr_mm_accdrv_process 62756 16.2 9.124 10.333 14.354 14.928 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.536 14.590 sum_up_and_integrate 129 10.3 0.002 0.003 13.926 13.957 integrate_v_rspace 129 11.3 0.003 0.004 13.862 13.898 init_scf_run 11 5.9 0.001 0.025 13.670 13.722 scf_env_initial_rho_setup 11 6.9 0.021 0.097 13.669 13.722 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.408 13.458 calculate_rho_elec 129 8.7 0.176 0.191 13.407 13.457 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.139 13.140 make_images_data 5054 15.6 0.065 0.070 11.296 12.613 cp_fm_upper_to_full 105 14.8 8.766 12.491 8.766 12.491 hybrid_alltoall_any 5240 16.5 0.535 2.228 10.035 12.083 cp_fm_cholesky_invert 11 10.9 11.902 11.924 11.902 11.924 multiply_cannon_sync_h2d 30324 15.6 10.434 11.403 10.434 11.403 dbcsr_complete_redistribute 395 12.7 1.523 1.656 7.852 10.691 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.869 10.135 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.833 9.851 cp_fm_diag_elpa_base 83 14.4 9.355 9.491 9.826 9.841 copy_fm_to_dbcsr 209 11.7 0.002 0.002 6.485 9.298 grid_integrate_task_list 129 12.3 7.573 7.973 7.573 7.973 fft_wrap_pw1pw2 1301 11.7 0.018 0.023 7.886 7.946 wfi_extrapolate 11 7.9 0.001 0.001 7.552 7.552 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 4.783 7.507 calculate_dm_sparse 129 9.5 0.001 0.001 7.368 7.474 multiply_cannon_metrocomm4 25270 15.6 0.081 0.093 2.817 7.212 fft_wrap_pw1pw2_140 527 12.2 0.329 0.338 7.000 7.082 mp_alltoall_i22 718 14.1 4.229 7.065 4.229 7.065 mp_irecv_dv 76685 16.2 2.659 6.929 2.659 6.929 density_rs2pw 129 9.7 0.011 0.049 6.337 6.704 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.664 6.697 fft3d_ps 1301 13.7 2.957 3.010 6.060 6.113 cp_fm_cholesky_decompose 22 10.9 5.965 6.018 5.965 6.018 grid_collocate_task_list 129 9.7 5.334 5.923 5.334 5.923 calculate_first_density_matrix 1 7.0 0.010 0.076 5.790 5.862 mp_alltoall_d11v 2423 14.1 5.163 5.520 5.163 5.520 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.352 5.426 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.682 4.785 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.711 4.713 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.283 4.342 jit_kernel_multiply 13 15.8 2.374 4.204 2.374 4.204 potential_pw2rs 129 12.3 0.024 0.038 4.073 4.087 mp_sum_l 8010 12.9 2.700 3.937 2.700 3.937 mp_allgather_i34 2527 14.6 1.631 3.794 1.631 3.794 dbcsr_special_finalize 12635 15.6 0.067 0.069 3.570 3.718 mp_sum_d 4502 12.1 2.632 3.675 2.632 3.675 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=183.659000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1053.000000, yerr=16.841507 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 1.410413E+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 18838210. 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 0.066 0.085 165.832 165.832 qs_mol_dyn_low 1 2.0 0.003 0.003 165.120 165.312 qs_forces 11 3.9 0.016 0.022 163.878 163.881 qs_energies 11 4.9 0.011 0.023 156.464 156.481 scf_env_do_scf 11 5.9 0.001 0.001 137.480 137.492 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 106.829 106.830 velocity_verlet 10 3.0 0.015 0.017 106.665 106.740 dbcsr_multiply_generic 2507 12.6 0.190 0.194 73.236 73.619 qs_scf_new_mos 117 7.6 0.001 0.001 70.705 70.810 qs_scf_loop_do_ot 117 8.6 0.001 0.001 70.704 70.809 ot_scf_mini 117 9.6 0.003 0.003 66.301 66.371 multiply_cannon 2507 13.6 0.560 0.586 54.416 57.669 multiply_cannon_loop 2507 14.6 0.808 0.843 51.523 52.345 ot_mini 117 10.6 0.001 0.001 37.286 37.360 mp_waitall_1 125778 16.7 24.549 30.793 24.549 30.793 init_scf_loop 11 6.9 0.000 0.000 30.496 30.498 rebuild_ks_matrix 128 8.3 0.001 0.001 28.998 29.096 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 28.997 29.096 prepare_preconditioner 11 7.9 0.000 0.000 26.605 26.616 make_preconditioner 11 8.9 0.000 0.000 26.605 26.616 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.466 26.556 make_full_inverse_cholesky 11 9.9 0.022 0.027 24.694 24.981 multiply_cannon_multrec 10028 15.6 10.402 14.769 18.786 21.938 qs_ot_get_derivative 117 11.6 0.002 0.002 20.323 20.400 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 12.518 19.679 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 16.984 17.151 apply_single 128 13.6 0.001 0.001 16.983 17.151 ot_diis_step 117 11.6 0.020 0.020 16.889 16.889 qs_ot_get_p 128 10.4 0.003 0.008 16.350 16.446 make_m2s 5014 13.6 0.064 0.068 15.002 15.787 make_images 5014 14.6 2.163 2.573 14.694 15.477 cp_fm_cholesky_invert 11 10.9 14.575 14.585 14.575 14.585 sum_up_and_integrate 128 10.3 0.002 0.002 13.714 13.756 integrate_v_rspace 128 11.3 0.004 0.004 13.654 13.698 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.398 13.426 calculate_rho_elec 128 8.7 0.257 0.267 13.398 13.426 qs_ot_p2m_diag 83 11.4 0.495 0.501 12.662 12.678 init_scf_run 11 5.9 0.000 0.001 12.091 12.092 scf_env_initial_rho_setup 11 6.9 0.006 0.011 12.091 12.092 cp_dbcsr_syevd 83 12.4 0.005 0.006 11.503 11.504 multiply_cannon_sync_h2d 10028 15.6 10.901 11.225 10.901 11.225 hybrid_alltoall_any 5200 16.5 0.845 3.784 8.242 9.673 make_images_data 5014 15.6 0.055 0.066 8.388 9.666 dbcsr_mm_accdrv_process 20762 16.1 3.077 4.482 8.033 8.779 cp_fm_diag_elpa 83 13.4 0.000 0.000 8.631 8.642 cp_fm_diag_elpa_base 83 14.4 8.396 8.476 8.626 8.638 grid_integrate_task_list 128 12.3 7.778 8.074 7.778 8.074 fft_wrap_pw1pw2 1291 11.7 0.017 0.019 8.024 8.045 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.964 8.019 multiply_cannon_metrocomm1 10028 15.6 0.030 0.031 4.428 7.199 wfi_extrapolate 11 7.9 0.001 0.001 7.159 7.159 fft_wrap_pw1pw2_140 523 12.2 0.434 0.440 7.079 7.110 calculate_dm_sparse 128 9.5 0.001 0.001 6.482 6.558 cp_fm_cholesky_decompose 22 10.9 6.484 6.517 6.484 6.517 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.392 6.429 density_rs2pw 128 9.7 0.005 0.005 6.116 6.324 fft3d_ps 1291 13.7 3.109 3.209 5.998 6.029 grid_collocate_task_list 128 9.7 5.579 5.848 5.579 5.848 dbcsr_complete_redistribute 395 12.7 2.026 2.066 5.120 5.456 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.324 5.337 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.224 5.281 mp_alltoall_d11v 2415 14.1 4.543 4.981 4.543 4.981 calculate_first_density_matrix 1 7.0 0.000 0.000 4.684 4.690 mp_allgather_i34 2507 14.6 1.086 4.489 1.086 4.489 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.603 3.922 potential_pw2rs 128 12.3 0.026 0.027 3.884 3.889 multiply_cannon_metrocomm4 7521 15.6 0.025 0.027 1.731 3.688 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.588 3.664 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.283 3.610 mp_irecv_dv 28860 15.9 1.690 3.602 1.690 3.602 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.552 3.587 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.443 3.530 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.439 3.447 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=165.832000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1336.727273, yerr=16.321157 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243750E+12 0.0% 0.0% 100.0% flops max/rank 11.787404E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806546176 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 2.947641E+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 726592388592 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4050 67902. MP_Allreduce 11184 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 0.043 0.087 250.564 250.565 qs_mol_dyn_low 1 2.0 0.003 0.003 249.838 249.853 qs_forces 11 3.9 0.004 0.005 249.748 249.752 qs_energies 11 4.9 0.028 0.067 240.945 240.950 scf_env_do_scf 11 5.9 0.001 0.001 216.281 216.300 velocity_verlet 10 3.0 0.003 0.005 172.541 172.548 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 132.562 132.564 qs_scf_new_mos 118 7.6 0.001 0.001 89.552 89.645 qs_scf_loop_do_ot 118 8.6 0.001 0.001 89.551 89.644 dbcsr_multiply_generic 2534 12.6 0.287 0.307 85.457 86.148 ot_scf_mini 118 9.6 0.003 0.004 84.566 84.602 init_scf_loop 11 6.9 0.000 0.000 83.415 83.418 prepare_preconditioner 11 7.9 0.000 0.000 78.665 78.674 make_preconditioner 11 8.9 0.000 0.000 78.665 78.674 make_full_inverse_cholesky 11 9.9 0.038 0.040 62.135 75.905 multiply_cannon 2534 13.6 0.682 0.731 61.504 62.488 multiply_cannon_loop 2534 14.6 1.050 1.068 57.347 58.876 cp_fm_upper_to_full 106 14.8 34.491 49.438 34.491 49.438 ot_mini 118 10.6 0.001 0.001 45.172 45.225 rebuild_ks_matrix 129 8.3 0.001 0.001 33.943 33.998 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 33.942 33.997 mp_waitall_1 104780 16.8 29.087 33.099 29.087 33.099 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.591 31.654 dbcsr_complete_redistribute 397 12.7 3.850 3.934 22.667 31.088 copy_fm_to_dbcsr 210 11.7 0.001 0.001 19.033 27.499 qs_ot_get_derivative 118 11.6 0.002 0.002 24.929 24.961 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 16.487 24.872 qs_ot_get_p 129 10.4 0.002 0.002 24.279 24.361 mp_alltoall_i22 720 14.1 14.303 23.384 14.303 23.384 multiply_cannon_metrocomm3 10136 15.6 0.025 0.026 19.362 20.941 make_m2s 5068 13.6 0.074 0.075 19.155 20.746 make_images 5068 14.6 3.094 3.287 18.671 20.262 ot_diis_step 118 11.6 0.022 0.022 20.207 20.207 multiply_cannon_multrec 10136 15.6 10.420 12.256 19.686 20.187 qs_ot_p2m_diag 84 11.4 0.891 0.904 20.095 20.127 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.528 19.672 apply_single 129 13.6 0.001 0.001 19.528 19.672 cp_fm_cholesky_invert 11 10.9 18.497 18.510 18.497 18.510 cp_dbcsr_syevd 84 12.4 0.006 0.006 18.274 18.276 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.897 15.926 calculate_rho_elec 129 8.7 0.486 0.486 15.897 15.925 sum_up_and_integrate 129 10.3 0.002 0.002 15.771 15.858 integrate_v_rspace 129 11.3 0.005 0.005 15.708 15.795 cp_fm_diag_elpa 84 13.4 0.000 0.000 15.017 15.018 cp_fm_diag_elpa_base 84 14.4 12.146 13.166 15.013 15.013 multiply_cannon_sync_h2d 10136 15.6 14.435 14.484 14.435 14.484 init_scf_run 11 5.9 0.000 0.001 14.121 14.121 scf_env_initial_rho_setup 11 6.9 0.012 0.053 14.120 14.121 hybrid_alltoall_any 5255 16.5 1.321 3.083 11.082 13.333 make_images_data 5068 15.6 0.063 0.067 10.932 13.249 dbcsr_mm_accdrv_process 20954 16.1 4.390 6.373 9.013 11.273 fft_wrap_pw1pw2 1301 11.7 0.020 0.021 10.066 10.076 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.919 9.943 fft_wrap_pw1pw2_140 527 12.2 0.831 0.832 8.916 8.938 grid_integrate_task_list 129 12.3 8.613 8.804 8.613 8.804 wfi_extrapolate 11 7.9 0.001 0.001 8.782 8.782 qs_energies_init_hamiltonians 11 5.9 0.053 0.097 8.276 8.318 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.238 8.299 cp_fm_cholesky_decompose 22 10.9 7.428 7.466 7.428 7.466 fft3d_ps 1301 13.7 4.013 4.024 7.347 7.371 mp_alltoall_d11v 2429 14.1 7.135 7.270 7.135 7.270 calculate_dm_sparse 129 9.5 0.001 0.001 7.132 7.166 density_rs2pw 129 9.7 0.005 0.005 6.928 6.992 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.357 6.737 grid_collocate_task_list 129 9.7 6.453 6.528 6.453 6.528 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.111 6.240 qs_env_update_s_mstruct 11 6.9 0.006 0.011 5.031 5.199 calculate_first_density_matrix 1 7.0 0.000 0.000 5.042 5.056 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.625 5.039 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=250.565000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2609.727273, yerr=159.556254 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 1.265902E+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 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 0.083 0.102 86.602 86.603 qs_energies 1 2.0 0.000 0.000 85.964 85.978 ls_scf 1 3.0 0.000 0.000 84.991 85.003 dbcsr_multiply_generic 111 6.7 0.014 0.015 73.788 73.946 multiply_cannon 111 7.7 0.017 0.020 56.893 58.024 multiply_cannon_loop 111 8.7 0.230 0.247 53.466 54.716 ls_scf_main 1 4.0 0.000 0.000 52.421 52.421 density_matrix_trs4 2 5.0 0.002 0.003 46.865 46.942 ls_scf_init_scf 1 4.0 0.000 0.000 29.543 29.547 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.264 28.312 mp_waitall_1 11031 10.9 23.039 25.469 23.039 25.469 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.167 25.194 multiply_cannon_multrec 2664 9.7 8.156 8.939 15.817 17.769 multiply_cannon_sync_h2d 2664 9.7 13.586 15.202 13.586 15.202 make_m2s 222 7.7 0.009 0.012 13.151 13.610 make_images 222 8.7 0.099 0.109 13.129 13.591 multiply_cannon_metrocomm1 2664 9.7 0.010 0.012 9.817 12.187 dbcsr_mm_accdrv_process 4760 10.4 0.603 0.703 7.276 8.738 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.874 8.429 make_images_data 222 9.7 0.004 0.005 7.693 8.243 hybrid_alltoall_any 227 10.6 0.216 1.831 6.640 8.021 dbcsr_mm_accdrv_process_sort 4760 11.4 6.316 7.218 6.316 7.218 calculate_norms 4752 9.8 5.532 6.212 5.532 6.212 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.965 6.123 mp_sum_l 887 5.1 3.226 4.638 3.226 4.638 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.063 3.610 mp_irecv_dv 6231 10.9 2.046 3.579 2.046 3.579 make_images_sizes 222 9.7 0.000 0.000 0.775 3.510 mp_alltoall_i44 222 10.7 0.774 3.510 0.774 3.510 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.408 3.473 arnoldi_extremal 4 6.8 0.000 0.000 3.215 3.240 arnoldi_normal_ev 4 7.8 0.001 0.003 3.215 3.240 build_subspace 16 8.4 0.009 0.012 3.102 3.105 ls_scf_post 1 4.0 0.000 0.000 3.026 3.041 ls_scf_store_result 1 5.0 0.000 0.000 2.848 2.885 dbcsr_special_finalize 555 9.7 0.005 0.006 2.324 2.801 dbcsr_merge_single_wm 555 10.7 0.456 0.589 2.316 2.792 make_images_pack 222 9.7 2.212 2.635 2.214 2.637 dbcsr_sort_data 658 11.4 2.119 2.551 2.119 2.551 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.314 2.549 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.454 2.070 2.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.299 2.382 buffer_matrices_ensure_size 222 8.7 1.745 2.061 1.745 2.061 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.958 1.959 rebuild_ks_matrix 3 7.3 0.000 0.000 1.948 1.950 qs_ks_build_kohn_sham_matrix 3 8.3 0.014 0.086 1.948 1.950 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.603000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1137.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 2.162307E+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 0.033 0.088 93.779 93.781 qs_energies 1 2.0 0.000 0.001 93.075 93.080 ls_scf 1 3.0 0.001 0.010 91.683 91.688 dbcsr_multiply_generic 111 6.7 0.015 0.018 77.556 77.886 multiply_cannon 111 7.7 0.027 0.040 54.150 58.006 ls_scf_main 1 4.0 0.041 0.331 55.136 55.145 multiply_cannon_loop 111 8.7 0.136 0.147 51.350 54.636 density_matrix_trs4 2 5.0 0.002 0.003 49.031 49.281 ls_scf_init_scf 1 4.0 0.000 0.001 32.852 32.873 mp_waitall_1 9105 10.9 21.974 32.503 21.974 32.503 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.581 31.675 matrix_sqrt_Newton_Schulz 2 6.5 0.004 0.030 29.136 29.149 multiply_cannon_multrec 1332 9.7 13.243 16.789 22.767 27.313 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 12.375 23.025 make_m2s 222 7.7 0.006 0.007 15.165 15.704 make_images 222 8.7 1.374 1.688 15.134 15.675 dbcsr_mm_accdrv_process 4041 10.4 0.332 0.559 9.120 11.905 mp_sum_l 887 5.1 6.831 11.002 6.831 11.002 dbcsr_mm_accdrv_process_sort 4041 11.4 8.469 9.918 8.469 9.918 hybrid_alltoall_any 227 10.6 0.540 2.549 8.145 9.707 make_images_data 222 9.7 0.004 0.005 8.830 9.652 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 5.184 8.804 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.188 7.907 mp_irecv_dv 3311 11.0 3.167 7.848 3.167 7.848 calculate_norms 2376 9.8 6.077 6.713 6.077 6.713 multiply_cannon_sync_h2d 1332 9.7 4.866 6.389 4.866 6.389 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.284 5.523 arnoldi_extremal 4 6.8 0.000 0.000 4.694 4.717 arnoldi_normal_ev 4 7.8 0.007 0.040 4.694 4.717 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.414 4.500 build_subspace 16 8.4 0.014 0.021 4.421 4.426 ls_scf_post 1 4.0 0.000 0.001 3.694 3.701 ls_scf_store_result 1 5.0 0.000 0.000 3.431 3.519 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.155 3.367 compute_matrix_preconditioner 1 6.0 0.004 0.032 3.318 3.325 dbcsr_matrix_vector_mult_local 304 10.0 2.741 3.222 2.743 3.224 mp_allgather_i34 111 8.7 0.775 3.046 0.775 3.046 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.636 2.723 jit_kernel_multiply 1 12.2 0.319 2.536 0.319 2.536 dbcsr_data_new 4174 10.1 2.134 2.421 2.134 2.421 make_images_pack 222 9.7 1.833 2.127 1.836 2.129 dbcsr_sort_data 436 11.2 1.818 2.030 1.818 2.030 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.978 2.000 rebuild_ks_matrix 3 7.3 0.000 0.000 1.965 1.987 qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.059 1.965 1.987 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=93.781000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1803.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 2.928185E+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 0.041 0.077 93.095 93.096 qs_energies 1 2.0 0.000 0.000 92.011 92.018 ls_scf 1 3.0 0.000 0.000 90.532 90.541 dbcsr_multiply_generic 111 6.7 0.016 0.018 74.960 75.286 multiply_cannon 111 7.7 0.033 0.107 51.952 56.606 ls_scf_main 1 4.0 0.000 0.000 56.213 56.216 multiply_cannon_loop 111 8.7 0.117 0.130 49.211 52.719 density_matrix_trs4 2 5.0 0.002 0.003 50.292 50.416 mp_waitall_1 7281 11.0 23.351 33.202 23.351 33.202 ls_scf_init_scf 1 4.0 0.000 0.000 30.621 30.633 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.398 29.480 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.022 26.894 26.910 multiply_cannon_multrec 888 9.7 12.764 15.193 21.447 24.562 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.724 22.534 make_m2s 222 7.7 0.006 0.007 16.469 17.146 make_images 222 8.7 1.590 1.844 16.431 17.109 make_images_data 222 9.7 0.004 0.004 9.597 10.539 hybrid_alltoall_any 227 10.6 0.642 2.963 9.148 10.404 dbcsr_mm_accdrv_process 3754 10.4 0.321 0.519 8.203 9.481 dbcsr_mm_accdrv_process_sort 3754 11.4 7.756 8.962 7.756 8.962 mp_sum_l 887 5.1 4.862 8.098 4.862 8.098 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.459 7.344 mp_irecv_dv 2335 11.1 2.442 7.281 2.442 7.281 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.675 7.170 multiply_cannon_sync_h2d 888 9.7 6.027 6.954 6.027 6.954 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.688 6.332 arnoldi_extremal 4 6.8 0.000 0.000 5.154 5.183 arnoldi_normal_ev 4 7.8 0.004 0.029 5.154 5.183 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.764 5.017 calculate_norms 1584 9.8 4.390 4.907 4.390 4.907 build_subspace 16 8.4 0.014 0.020 4.835 4.842 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.464 3.809 mp_allgather_i34 111 8.7 0.835 3.797 0.835 3.797 ls_scf_post 1 4.0 0.000 0.000 3.697 3.704 dbcsr_matrix_vector_mult_local 304 10.0 3.019 3.604 3.022 3.606 ls_scf_store_result 1 5.0 0.000 0.000 3.443 3.516 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.849 2.960 dbcsr_data_new 4116 9.9 2.117 2.480 2.117 2.480 make_images_sizes 222 9.7 0.000 0.000 0.991 2.188 mp_alltoall_i44 222 10.7 0.990 2.187 0.990 2.187 dbcsr_sort_data 325 11.1 1.918 2.183 1.918 2.183 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.956 1.958 rebuild_ks_matrix 3 7.3 0.000 0.000 1.938 1.940 qs_ks_build_kohn_sham_matrix 3 8.3 0.012 0.024 1.938 1.940 make_images_pack 222 9.7 1.626 1.884 1.629 1.887 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.096000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2294.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 3.371954E+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 0.031 0.066 98.815 98.816 qs_energies 1 2.0 0.000 0.000 98.159 98.192 ls_scf 1 3.0 0.000 0.000 96.479 96.512 dbcsr_multiply_generic 111 6.7 0.017 0.017 80.172 80.447 ls_scf_main 1 4.0 0.000 0.000 58.429 58.430 multiply_cannon 111 7.7 0.043 0.087 53.080 57.565 density_matrix_trs4 2 5.0 0.002 0.003 52.363 52.492 multiply_cannon_loop 111 8.7 0.154 0.171 47.990 50.515 ls_scf_init_scf 1 4.0 0.000 0.000 34.807 34.809 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.609 33.682 matrix_sqrt_Newton_Schulz 2 6.5 0.007 0.018 31.101 31.112 mp_waitall_1 6369 11.0 23.267 30.514 23.267 30.514 multiply_cannon_multrec 1332 9.7 14.220 17.242 22.271 25.256 make_m2s 222 7.7 0.006 0.007 20.971 22.465 make_images 222 8.7 3.148 3.628 20.921 22.417 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.539 17.420 make_images_data 222 9.7 0.004 0.004 11.736 13.346 hybrid_alltoall_any 227 10.6 0.795 3.785 11.045 13.066 dbcsr_mm_accdrv_process 3641 10.4 0.358 1.076 7.700 9.226 dbcsr_mm_accdrv_process_sort 3641 11.4 7.200 8.717 7.200 8.717 mp_sum_l 887 5.1 4.560 8.166 4.560 8.166 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.576 6.456 multiply_cannon_sync_h2d 1332 9.7 5.437 6.017 5.437 6.017 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.082 5.995 mp_irecv_dv 3229 10.9 2.057 5.929 2.057 5.929 arnoldi_extremal 4 6.8 0.000 0.000 5.238 5.257 arnoldi_normal_ev 4 7.8 0.009 0.039 5.238 5.257 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.821 5.222 build_subspace 16 8.4 0.014 0.021 4.868 4.882 mp_allgather_i34 111 8.7 2.204 4.661 2.204 4.661 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.490 4.606 calculate_norms 2376 9.8 4.161 4.506 4.161 4.506 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 3.582 3.880 dbcsr_matrix_vector_mult_local 304 10.0 3.178 3.678 3.181 3.680 dbcsr_sort_data 658 11.4 3.064 3.397 3.064 3.397 ls_scf_post 1 4.0 0.000 0.000 3.243 3.276 dbcsr_special_finalize 555 9.7 0.006 0.007 2.823 3.183 dbcsr_merge_single_wm 555 10.7 0.540 0.666 2.814 3.174 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.981 3.062 ls_scf_store_result 1 5.0 0.000 0.000 2.972 3.027 compute_matrix_preconditioner 1 6.0 0.001 0.001 2.968 2.975 dbcsr_data_release 10477 10.7 1.566 2.407 1.566 2.407 dbcsr_finalize 304 7.8 0.049 0.061 1.796 1.986 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.816000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2767.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 4.860109E+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 0.582 0.597 93.762 93.763 qs_energies 1 2.0 0.000 0.000 92.299 92.302 ls_scf 1 3.0 0.000 0.000 90.159 90.180 dbcsr_multiply_generic 111 6.7 0.017 0.018 71.352 71.535 ls_scf_main 1 4.0 0.000 0.000 56.387 56.388 multiply_cannon 111 7.7 0.079 0.204 53.220 56.383 multiply_cannon_loop 111 8.7 0.089 0.095 50.620 51.684 density_matrix_trs4 2 5.0 0.002 0.003 49.463 49.549 ls_scf_init_scf 1 4.0 0.000 0.000 30.283 30.305 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.943 28.982 mp_waitall_1 5436 11.0 24.301 28.839 24.301 28.839 matrix_sqrt_Newton_Schulz 2 6.5 0.020 0.050 26.643 26.654 multiply_cannon_multrec 444 9.7 13.821 17.001 21.033 22.613 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.555 15.472 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.423 14.349 make_m2s 222 7.7 0.005 0.005 13.360 14.274 make_images 222 8.7 2.036 2.477 13.293 14.206 make_images_data 222 9.7 0.003 0.004 8.139 9.562 hybrid_alltoall_any 227 10.6 0.802 3.818 8.141 9.384 multiply_cannon_sync_h2d 444 9.7 6.687 8.124 6.687 8.124 dbcsr_mm_accdrv_process 3003 10.4 0.396 0.515 6.903 7.992 dbcsr_mm_accdrv_process_sort 3003 11.4 6.490 7.573 6.490 7.573 arnoldi_extremal 4 6.8 0.000 0.000 5.896 5.930 arnoldi_normal_ev 4 7.8 0.019 0.044 5.896 5.930 build_subspace 16 8.4 0.015 0.019 5.471 5.485 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.475 4.739 mp_sum_l 887 5.1 2.783 4.679 2.783 4.679 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.161 4.358 dbcsr_matrix_vector_mult_local 304 10.0 3.674 4.156 3.676 4.158 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.967 3.807 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.547 3.801 mp_irecv_dv 1241 11.2 1.531 3.771 1.531 3.771 calculate_norms 792 9.8 3.624 3.723 3.624 3.723 mp_allgather_i34 111 8.7 1.166 3.568 1.166 3.568 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.488 3.556 ls_scf_post 1 4.0 0.000 0.000 3.489 3.492 ls_scf_store_result 1 5.0 0.000 0.000 3.221 3.251 make_images_sizes 222 9.7 0.000 0.000 0.834 3.215 mp_alltoall_i44 222 10.7 0.833 3.215 0.833 3.215 dbcsr_finalize 304 7.8 0.062 0.077 2.200 2.257 dbcsr_data_new 4608 9.7 1.803 2.239 1.803 2.239 qs_energies_init_hamiltonians 1 3.0 0.039 0.059 2.125 2.152 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.151 2.152 rebuild_ks_matrix 3 7.3 0.000 0.000 2.118 2.119 qs_ks_build_kohn_sham_matrix 3 8.3 0.019 0.044 2.118 2.119 dbcsr_merge_all 275 8.9 0.480 0.525 2.056 2.117 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=93.763000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3756.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 9.140650E+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 0.098 0.124 107.471 107.471 qs_energies 1 2.0 0.000 0.000 105.166 105.171 ls_scf 1 3.0 0.000 0.000 102.181 102.186 dbcsr_multiply_generic 111 6.7 0.024 0.026 75.712 75.868 ls_scf_main 1 4.0 0.000 0.000 64.019 64.019 density_matrix_trs4 2 5.0 0.002 0.003 55.192 55.255 multiply_cannon 111 7.7 0.146 0.283 49.060 51.097 multiply_cannon_loop 111 8.7 0.098 0.100 46.015 46.589 ls_scf_init_scf 1 4.0 0.000 0.000 34.291 34.291 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.602 32.615 matrix_sqrt_Newton_Schulz 2 6.5 0.022 0.046 29.820 29.830 mp_waitall_1 4527 11.1 22.520 26.478 22.520 26.478 make_m2s 222 7.7 0.005 0.005 22.905 24.037 make_images 222 8.7 3.578 3.894 22.798 23.928 multiply_cannon_multrec 444 9.7 17.825 18.415 22.546 23.182 hybrid_alltoall_any 227 10.6 1.659 3.631 12.904 15.948 make_images_data 222 9.7 0.003 0.004 13.220 15.408 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.699 11.261 multiply_cannon_sync_h2d 444 9.7 8.787 8.842 8.787 8.842 arnoldi_extremal 4 6.8 0.000 0.000 7.428 7.457 arnoldi_normal_ev 4 7.8 0.023 0.036 7.428 7.457 build_subspace 16 8.4 0.026 0.036 6.859 6.875 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.433 5.583 dbcsr_matrix_vector_mult_local 304 10.0 4.978 5.274 4.980 5.277 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.973 5.209 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.924 5.020 dbcsr_mm_accdrv_process 1814 10.4 0.304 0.381 4.532 4.646 dbcsr_mm_accdrv_process_sort 1814 11.4 4.181 4.315 4.181 4.315 ls_scf_post 1 4.0 0.000 0.000 3.871 3.876 make_images_sizes 222 9.7 0.000 0.000 1.519 3.824 mp_alltoall_i44 222 10.7 1.519 3.824 1.519 3.824 mp_allgather_i34 111 8.7 1.147 3.757 1.147 3.757 ls_scf_store_result 1 5.0 0.000 0.000 3.563 3.602 calculate_norms 792 9.8 3.237 3.284 3.237 3.284 dbcsr_finalize 304 7.8 0.082 0.089 3.084 3.129 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.955 2.955 dbcsr_merge_all 275 8.9 0.889 0.926 2.868 2.908 dbcsr_complete_redistribute 5 7.6 1.434 1.474 2.756 2.860 matrix_ls_to_qs 2 6.0 0.000 0.000 2.394 2.512 dbcsr_sort_data 325 11.1 2.444 2.501 2.444 2.501 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.477 2.479 dbcsr_data_new 6591 9.6 1.881 2.422 1.881 2.422 rebuild_ks_matrix 3 7.3 0.000 0.000 2.412 2.413 qs_ks_build_kohn_sham_matrix 3 8.3 0.103 0.159 2.412 2.413 dbcsr_new_transposed 4 7.5 0.253 0.278 2.354 2.366 mp_sum_l 887 5.1 1.418 2.346 1.418 2.346 dbcsr_frobenius_norm 74 6.6 2.056 2.132 2.185 2.214 dbcsr_add_d 103 6.2 0.000 0.000 2.130 2.213 dbcsr_add_anytype 103 7.2 0.859 0.892 2.130 2.213 dbcsr_data_release 12724 10.6 1.968 2.174 1.968 2.174 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.471000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7258.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1425fcd24869e535d777b5206b424348d2df5b61_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 585.310208E+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 1110911298. 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 0.273 0.389 231.171 231.173 qs_mol_dyn_low 1 2.0 0.019 0.138 228.419 228.509 qs_forces 5 3.8 0.007 0.097 228.075 228.089 qs_energies 5 4.8 0.002 0.042 225.010 225.048 scf_env_do_scf 5 5.8 0.001 0.018 208.016 208.017 scf_env_do_scf_inner_loop 105 6.6 0.008 0.069 181.556 181.568 qs_scf_new_mos 105 7.6 0.000 0.001 142.062 142.236 qs_scf_loop_do_ot 105 8.6 0.001 0.001 142.062 142.235 dbcsr_multiply_generic 1445 12.2 0.138 0.146 135.319 135.790 ot_scf_mini 105 9.6 0.003 0.004 132.115 132.283 multiply_cannon 1445 13.2 0.273 0.285 115.596 118.323 multiply_cannon_loop 1445 14.2 2.855 3.021 113.802 115.016 velocity_verlet 4 3.0 0.014 0.082 104.008 104.010 ot_mini 105 10.6 0.001 0.001 60.697 60.825 multiply_cannon_multrec 69360 15.2 29.701 34.441 40.839 45.946 mp_waitall_1 488190 16.1 35.422 41.970 35.422 41.970 qs_ot_get_p 112 10.4 0.001 0.001 41.413 41.741 qs_ot_get_derivative 55 11.6 0.001 0.001 38.924 39.081 multiply_cannon_sync_h2d 69360 15.2 29.137 33.645 29.137 33.645 multiply_cannon_metrocomm3 69360 15.2 0.206 0.216 25.833 32.542 qs_ot_p2m_diag 40 11.0 0.020 0.032 30.414 30.550 rebuild_ks_matrix 110 8.4 0.001 0.008 29.598 29.795 qs_ks_build_kohn_sham_matrix 110 9.4 0.037 0.622 29.597 29.794 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.282 27.456 cp_dbcsr_syevd 40 12.0 0.002 0.002 27.048 27.049 init_scf_loop 7 6.6 0.002 0.075 26.425 26.427 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.064 23.278 apply_single 62 13.6 0.000 0.000 23.064 23.278 cp_fm_syevd 40 13.0 0.000 0.001 21.682 21.826 ot_new_cg_direction 55 11.6 0.001 0.001 21.034 21.036 prepare_preconditioner 7 7.6 0.000 0.000 20.626 20.666 make_preconditioner 7 8.6 0.004 0.228 20.626 20.666 cp_fm_redistribute_end 40 14.0 8.516 16.965 8.531 16.971 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.609 16.928 calculate_rho_elec 110 8.6 0.030 0.078 16.608 16.927 cp_fm_syevd_base 40 14.0 8.432 16.883 8.432 16.883 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.804 14.959 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.004 14.153 init_scf_run 5 5.8 0.000 0.001 13.664 13.665 scf_env_initial_rho_setup 5 6.8 0.001 0.003 13.664 13.665 mp_sum_l 4764 12.2 12.453 13.317 12.453 13.317 make_full_inverse_cholesky 7 9.6 0.000 0.000 12.703 12.770 dbcsr_mm_accdrv_process 154766 15.8 6.289 6.469 11.006 12.311 calculate_dm_sparse 110 9.5 0.000 0.002 12.062 12.236 density_rs2pw 110 9.6 0.004 0.033 10.868 11.249 fft_wrap_pw1pw2 1425 12.5 0.019 0.025 10.962 11.238 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.498 10.580 qs_vxc_create 110 10.4 0.002 0.011 10.119 10.140 fft_wrap_pw1pw2_240 915 14.0 0.199 0.228 9.613 9.799 check_diag 80 13.5 8.651 8.925 9.544 9.687 calculate_first_density_matrix 1 7.0 0.001 0.028 9.313 9.332 fft3d_pb 915 15.0 2.248 2.457 8.576 8.780 sum_up_and_integrate 60 10.3 0.002 0.036 8.669 8.692 integrate_v_rspace 60 11.3 0.001 0.004 8.650 8.676 transfer_rs2pw 445 10.6 0.008 0.009 8.070 8.577 cp_fm_cholesky_invert 7 10.6 8.308 8.325 8.308 8.325 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.943 7.961 acc_transpose_blocks 69360 15.2 0.347 0.364 7.344 7.852 make_full_single_inverse 7 9.6 0.002 0.024 7.637 7.677 make_m2s 2890 13.2 0.079 0.089 6.926 7.578 make_images 2890 14.2 0.240 0.260 6.817 7.469 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.297 7.356 xc_rho_set_and_dset_create 110 12.4 0.074 0.123 6.966 7.312 multiply_cannon_metrocomm1 69360 15.2 0.097 0.103 4.694 7.141 xc_vxc_pw_create 60 11.3 0.037 0.129 6.860 6.885 xc_pw_derive 510 13.4 0.005 0.006 5.978 6.055 mp_alltoall_z22v 2340 16.7 5.763 5.950 5.763 5.950 mp_waitany 7680 13.5 4.771 5.627 4.771 5.627 acc_transpose_blocks_kernels 69360 16.2 0.845 0.892 4.613 5.026 jit_kernel_multiply 13 15.2 3.841 4.928 3.841 4.928 potential_pw2rs 60 12.3 0.003 0.019 4.887 4.926 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=231.173000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.800000, yerr=0.400000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 1425fcd24869e535d777b5206b424348d2df5b61 Summary: empty Status: OK