=== 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: 7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d ################# 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 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 13.09.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(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_hl.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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/01 job id: 49265212 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/02 job id: 49265213 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/03 job id: 49265214 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/04 job id: 49265215 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/05 job id: 49265216 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/06 job id: 49265217 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/07 job id: 49265218 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/08 job id: 49265219 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/09 job id: 49265220 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/10 job id: 49265221 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/11 job id: 49265222 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/12 job id: 49265223 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/13 job id: 49265225 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/14 job id: 49265226 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/15 job id: 49265227 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/16 job id: 49265228 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/17 job id: 49265229 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/18 job id: 49265230 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/19 job id: 49265231 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/20 job id: 49265232 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/21 job id: 49265233 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/22 job id: 49265234 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/23 job id: 49265235 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/24 job id: 49265236 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/25 job id: 49265237 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/26 job id: 49265238 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/27 job id: 49265240 --- 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/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 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 0.018 0.033 136.191 136.192 farming_run 1 2.0 135.419 135.421 136.159 136.162 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.492197E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. 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 0.016 0.187 115.899 116.052 qs_energies 1 2.0 0.000 0.000 115.600 115.664 mp2_main 1 3.0 0.000 0.000 113.360 113.425 mp2_gpw_main 1 4.0 0.226 0.232 112.264 112.328 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.924 93.295 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.620 54.992 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 41.001 46.065 get_2c_integrals 1 6.0 0.008 0.009 37.218 38.132 integrate_v_rspace 273 8.0 0.438 0.453 24.631 29.462 pw_transfer 6555 10.6 0.373 0.391 26.761 27.432 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.392 26.035 grid_integrate_task_list 273 9.0 20.540 25.828 20.540 25.828 fft_wrap_pw1pw2_100 2178 12.4 1.119 1.397 22.953 23.582 rpa_ri_compute_en 1 5.0 0.027 0.030 19.023 19.289 compute_2c_integrals 1 7.0 0.003 0.006 19.144 19.144 cp_fm_cholesky_decompose 12 8.2 18.080 19.041 18.080 19.041 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.575 18.844 mp2_eri_2c_integrate_gpw 1 9.0 2.388 2.432 18.572 18.842 cholesky_decomp 1 7.0 0.000 0.000 16.916 17.871 fft3d_s 5443 13.4 16.089 16.365 16.112 16.387 ao_to_mo_and_store_B_mult_1 272 7.0 10.779 15.331 10.779 15.331 calculate_wavefunction 272 8.0 5.374 5.555 12.281 12.951 rpa_num_int 1 6.0 0.005 0.077 10.784 10.860 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.734 10.749 calc_mat_Q 8 8.0 0.000 0.000 9.536 9.635 contract_S_to_Q 8 9.0 0.000 0.000 8.958 9.058 calc_potential_gpw 544 9.5 0.005 0.005 8.243 8.669 parallel_gemm_fm 14 9.1 0.000 0.000 8.557 8.655 parallel_gemm_fm_cosma 14 10.1 8.557 8.655 8.557 8.655 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.065 8.306 potential_pw2rs 545 10.0 0.107 0.108 7.461 8.104 create_integ_mat 1 6.0 0.014 0.027 7.766 7.775 collocate_single_gaussian 272 10.0 0.039 0.042 7.311 7.502 array2fm 1 7.0 0.000 0.000 6.694 7.161 pw_scatter_s 2720 13.7 4.353 4.550 4.353 4.550 pw_gather_s 2722 13.2 3.432 3.839 3.432 3.839 array2fm_buffer_send 1 8.0 2.968 3.151 2.968 3.151 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.328271, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2812.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 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 0.024 0.037 424.681 424.682 farming_run 1 2.0 423.288 423.293 424.646 424.648 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.232835E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.043 217.982 217.983 qs_energies 1 2.0 0.000 0.000 217.565 217.580 scf_env_do_scf 1 3.0 0.000 0.000 115.237 115.237 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.302 114.308 rebuild_ks_matrix 4 6.0 0.000 0.000 114.301 114.307 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.061 114.301 114.307 hfx_ks_matrix 4 8.0 0.001 0.001 113.946 113.951 integrate_four_center 4 9.0 0.153 0.465 113.946 113.950 integrate_four_center_main 4 10.0 0.128 0.507 101.841 105.187 integrate_four_center_bin 266 11.0 101.713 105.135 101.713 105.135 mp2_main 1 3.0 0.000 0.000 102.023 102.039 mp2_gpw_main 1 4.0 0.048 0.076 101.103 101.122 init_scf_loop 1 4.0 0.000 0.000 96.985 96.985 mp2_ri_gpw_compute_in 1 5.0 0.063 0.064 73.962 75.239 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.894 55.170 mp2_eri_3c_integrate_gpw 91 7.0 0.142 0.163 41.310 46.288 integrate_v_rspace 95 8.0 0.397 0.558 27.794 32.717 pw_transfer 2240 10.6 0.144 0.167 29.457 29.798 mp2_ri_gpw_compute_en 1 5.0 0.059 0.074 26.977 29.344 ao_to_mo_and_store_B_mult_1 91 7.0 10.913 29.220 10.913 29.220 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.481 28.816 grid_integrate_task_list 95 9.0 23.215 28.293 23.215 28.293 fft_wrap_pw1pw2_100 730 12.4 1.263 1.446 26.239 26.579 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.826 1.886 25.044 25.053 get_2c_integrals 1 6.0 0.000 0.000 19.967 20.005 compute_2c_integrals 1 7.0 0.002 0.003 18.944 18.950 fft3d_s 1823 13.4 18.485 18.860 18.499 18.875 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.567 18.818 mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.839 18.566 18.817 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.250 18.250 calculate_wavefunction 91 8.0 2.016 2.051 9.619 9.838 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.582 8.812 9.280 mp_sync 37 10.5 4.062 9.149 4.062 9.149 potential_pw2rs 186 10.0 0.033 0.035 8.367 8.899 local_gemm 172 8.0 8.255 8.720 8.255 8.720 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.517 8.023 8.645 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.107 8.454 calc_potential_gpw 182 9.5 0.002 0.002 7.908 8.168 collocate_single_gaussian 91 10.0 0.017 0.022 7.729 8.023 integrate_four_center_load 4 10.0 0.000 0.000 6.793 6.797 hfx_load_balance 1 11.0 0.000 0.000 6.793 6.797 mp_sendrecv_dm3 2068 8.0 6.064 6.679 6.064 6.679 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.397 6.338 6.397 pw_gather_s 912 13.2 4.463 5.011 4.463 5.011 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.100368, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1493.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.390912E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. 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 0.020 0.074 55.295 55.299 qs_mol_dyn_low 1 2.0 0.003 0.005 54.849 54.856 qs_forces 11 3.9 0.003 0.010 54.739 54.741 qs_energies 11 4.9 0.003 0.012 53.250 53.265 scf_env_do_scf 11 5.9 0.001 0.002 45.357 45.358 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 42.835 42.836 dbcsr_multiply_generic 2286 12.5 0.093 0.097 33.718 34.188 qs_scf_new_mos 108 7.5 0.000 0.001 32.861 33.103 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.860 33.103 ot_scf_mini 108 9.5 0.002 0.002 31.261 31.443 multiply_cannon 2286 13.5 0.255 0.324 26.594 28.151 multiply_cannon_loop 2286 14.5 1.821 1.926 25.809 27.461 velocity_verlet 10 3.0 0.001 0.002 26.497 26.499 ot_mini 108 10.5 0.002 0.009 18.860 19.115 qs_ot_get_derivative 108 11.5 0.001 0.001 15.912 16.103 mp_waitall_1 245248 16.5 8.034 13.904 8.034 13.904 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 5.785 12.503 multiply_cannon_multrec 54864 15.5 3.681 5.872 8.291 11.824 qs_ot_get_p 119 10.4 0.001 0.001 7.832 8.129 rebuild_ks_matrix 119 8.3 0.000 0.000 7.862 8.030 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.079 7.862 8.030 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.930 7.078 mp_sum_l 7287 12.8 5.146 6.886 5.146 6.886 init_scf_run 11 5.9 0.000 0.001 6.572 6.572 scf_env_initial_rho_setup 11 6.9 0.000 0.004 6.571 6.572 dbcsr_mm_accdrv_process 76910 16.1 1.841 2.889 4.522 6.323 multiply_cannon_sync_h2d 54864 15.5 5.171 6.126 5.171 6.126 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.617 6.095 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.104 5.134 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.949 5.065 sum_up_and_integrate 119 10.3 0.001 0.003 4.457 4.464 integrate_v_rspace 119 11.3 0.002 0.004 4.446 4.453 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.400 4.400 qs_rho_update_rho_low 119 7.7 0.001 0.008 4.166 4.314 calculate_rho_elec 119 8.7 0.012 0.022 4.164 4.314 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.194 4.194 cp_fm_redistribute_end 50 14.0 2.139 4.167 2.147 4.170 cp_fm_diag_elpa_base 50 14.0 2.017 4.055 2.022 4.063 calculate_first_density_matrix 1 7.0 0.001 0.004 3.910 3.913 calculate_dm_sparse 119 9.5 0.000 0.000 3.367 3.470 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.324 3.372 jit_kernel_multiply 13 15.8 2.617 3.347 2.617 3.347 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.899 3.094 apply_single 119 13.6 0.000 0.000 2.899 3.094 acc_transpose_blocks 54864 15.5 0.231 0.260 2.251 2.805 ot_diis_step 108 11.5 0.006 0.008 2.688 2.690 wfi_extrapolate 11 7.9 0.048 0.383 2.566 2.567 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.578 2.504 init_scf_loop 11 6.9 0.006 0.047 2.503 2.504 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.350 2.389 density_rs2pw 119 9.7 0.004 0.004 2.196 2.283 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.180 2.230 grid_integrate_task_list 119 12.3 2.015 2.101 2.015 2.101 mp_sum_d 4135 12.0 1.406 2.058 1.406 2.058 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.934 1.962 potential_pw2rs 119 12.3 0.004 0.004 1.831 1.844 pw_transfer 1439 11.6 0.051 0.057 1.684 1.755 make_m2s 4572 13.5 0.054 0.056 1.673 1.716 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.609 1.682 make_images 4572 14.5 0.135 0.140 1.589 1.633 mp_alltoall_d11v 2130 13.8 1.315 1.537 1.315 1.537 transfer_rs2pw 487 10.6 0.005 0.006 1.415 1.496 mp_waitany 12084 13.8 1.274 1.450 1.274 1.450 acc_transpose_blocks_sync 164592 16.5 1.200 1.438 1.200 1.438 grid_collocate_task_list 119 9.7 1.349 1.413 1.349 1.413 fft3d_ps 1201 14.6 0.370 0.476 1.324 1.387 transfer_pw2rs 487 13.2 0.006 0.007 1.336 1.343 fft_wrap_pw1pw2_140 487 13.2 0.141 0.156 1.246 1.320 dbcsr_complete_redistribute 329 12.2 0.363 0.580 1.238 1.303 mp_alltoall_i22 627 13.8 1.000 1.285 1.000 1.285 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.835 1.267 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.085 1.151 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.299000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.266217 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.497152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1122019. 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 0.007 0.024 40.132 40.133 qs_mol_dyn_low 1 2.0 0.003 0.003 39.775 39.782 qs_forces 11 3.9 0.002 0.003 39.560 39.561 qs_energies 11 4.9 0.002 0.002 37.880 37.883 scf_env_do_scf 11 5.9 0.000 0.001 32.585 32.586 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 30.100 30.100 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.316 22.671 qs_scf_new_mos 108 7.5 0.001 0.001 21.146 21.377 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.146 21.377 ot_scf_mini 108 9.5 0.002 0.003 20.206 20.371 velocity_verlet 10 3.0 0.001 0.001 18.980 18.984 multiply_cannon 2286 13.5 0.211 0.220 17.070 18.723 multiply_cannon_loop 2286 14.5 1.196 1.257 15.864 17.501 ot_mini 108 10.5 0.001 0.001 12.428 12.660 mp_waitall_1 200699 16.5 5.681 10.902 5.681 10.902 qs_ot_get_derivative 108 11.5 0.001 0.001 10.029 10.198 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.151 9.540 multiply_cannon_multrec 27432 15.5 1.824 4.070 6.266 9.230 rebuild_ks_matrix 119 8.3 0.000 0.000 6.953 7.091 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.953 7.090 dbcsr_mm_accdrv_process 47894 16.0 3.548 5.841 4.360 6.901 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.135 6.260 qs_ot_get_p 119 10.4 0.001 0.001 4.824 5.040 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.842 4.667 mp_sum_l 7287 12.8 2.055 4.160 2.055 4.160 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.005 4.085 apply_single 119 13.6 0.000 0.000 3.005 4.085 init_scf_run 11 5.9 0.000 0.001 4.083 4.084 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.083 4.083 sum_up_and_integrate 119 10.3 0.001 0.001 3.850 3.856 integrate_v_rspace 119 11.3 0.002 0.003 3.836 3.841 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.803 3.825 calculate_rho_elec 119 8.7 0.021 0.024 3.802 3.824 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.122 3.140 make_m2s 4572 13.5 0.052 0.054 2.738 3.081 make_images 4572 14.5 0.206 0.245 2.649 2.994 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.720 2.720 calculate_first_density_matrix 1 7.0 0.000 0.000 2.516 2.517 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.379 2.465 init_scf_loop 11 6.9 0.000 0.000 2.462 2.462 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.372 2.372 ot_diis_step 108 11.5 0.011 0.011 2.351 2.352 cp_fm_redistribute_end 50 14.0 1.200 2.340 1.205 2.344 cp_fm_diag_elpa_base 50 14.0 1.105 2.239 1.134 2.280 multiply_cannon_sync_h2d 27432 15.5 1.693 2.237 1.693 2.237 density_rs2pw 119 9.7 0.004 0.004 2.101 2.179 calculate_dm_sparse 119 9.5 0.000 0.001 2.079 2.155 pw_transfer 1439 11.6 0.065 0.068 1.962 1.998 acc_transpose_blocks 27432 15.5 0.113 0.119 1.616 1.955 grid_integrate_task_list 119 12.3 1.846 1.951 1.846 1.951 jit_kernel_multiply 9 16.4 0.753 1.937 0.753 1.937 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.871 1.909 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.888 1.890 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.683 1.721 make_images_data 4572 15.5 0.048 0.054 1.267 1.609 potential_pw2rs 119 12.3 0.006 0.007 1.578 1.587 prepare_preconditioner 11 7.9 0.000 0.000 1.531 1.557 make_preconditioner 11 8.9 0.000 0.000 1.531 1.557 fft3d_ps 1201 14.6 0.518 0.574 1.507 1.538 wfi_extrapolate 11 7.9 0.001 0.001 1.505 1.505 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.433 1.489 fft_wrap_pw1pw2_140 487 13.2 0.160 0.169 1.442 1.481 hybrid_alltoall_any 4725 16.4 0.054 0.117 1.118 1.474 grid_collocate_task_list 119 9.7 1.290 1.347 1.290 1.347 mp_alltoall_d11v 2130 13.8 1.252 1.330 1.252 1.330 transfer_rs2pw 487 10.6 0.005 0.006 1.232 1.323 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.256 1.264 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.213 1.261 mp_sum_d 4135 12.0 0.561 1.050 0.561 1.050 mp_allgather_i34 2286 14.5 0.624 1.027 0.624 1.027 transfer_pw2rs 487 13.2 0.005 0.005 0.982 0.989 acc_transpose_blocks_sync 82296 16.5 0.816 0.942 0.816 0.942 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.930 0.931 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.876 0.889 acc_transpose_blocks_kernels 27432 16.5 0.189 0.277 0.661 0.869 make_images_sizes 4572 15.5 0.005 0.005 0.599 0.848 mp_alltoall_i44 4572 16.5 0.594 0.844 0.594 0.844 mp_alltoall_z22v 1201 16.6 0.748 0.826 0.748 0.826 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.133000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.090909, yerr=1.504813 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 519.446528E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. 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 0.008 0.027 33.370 33.370 qs_mol_dyn_low 1 2.0 0.003 0.003 33.171 33.181 qs_forces 11 3.9 0.003 0.003 32.832 32.837 qs_energies 11 4.9 0.002 0.002 31.263 31.268 scf_env_do_scf 11 5.9 0.001 0.001 26.518 26.518 scf_env_do_scf_inner_loop 108 6.5 0.028 0.075 23.748 23.748 dbcsr_multiply_generic 2286 12.5 0.095 0.097 17.511 17.611 qs_scf_new_mos 108 7.5 0.001 0.001 15.936 15.985 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.936 15.984 velocity_verlet 10 3.0 0.001 0.002 15.564 15.573 ot_scf_mini 108 9.5 0.002 0.002 15.154 15.192 multiply_cannon 2286 13.5 0.196 0.200 14.157 14.795 multiply_cannon_loop 2286 14.5 0.859 0.897 13.363 14.071 ot_mini 108 10.5 0.001 0.001 9.444 9.485 qs_ot_get_derivative 108 11.5 0.001 0.001 7.957 7.997 multiply_cannon_multrec 18288 15.5 1.998 3.066 7.240 7.544 dbcsr_mm_accdrv_process 38222 16.0 5.066 6.090 5.148 6.156 rebuild_ks_matrix 119 8.3 0.000 0.000 6.013 6.027 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.013 6.027 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.297 5.309 qs_ot_get_p 119 10.4 0.001 0.001 3.778 3.801 mp_waitall_1 158411 16.6 2.686 3.733 2.686 3.733 sum_up_and_integrate 119 10.3 0.001 0.001 3.591 3.598 init_scf_run 11 5.9 0.000 0.001 3.587 3.587 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.587 3.587 integrate_v_rspace 119 11.3 0.003 0.003 3.578 3.586 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.943 3.539 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.327 3.340 calculate_rho_elec 119 8.7 0.031 0.031 3.327 3.339 init_scf_loop 11 6.9 0.000 0.000 2.753 2.754 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.609 2.627 calculate_first_density_matrix 1 7.0 0.000 0.000 2.348 2.349 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.973 2.343 apply_single 119 13.6 0.000 0.000 1.973 2.342 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.269 2.279 calculate_dm_sparse 119 9.5 0.000 0.001 2.033 2.050 make_m2s 4572 13.5 0.044 0.046 1.879 2.029 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.969 1.969 make_images 4572 14.5 0.192 0.205 1.792 1.941 density_rs2pw 119 9.7 0.004 0.004 1.853 1.931 grid_integrate_task_list 119 12.3 1.800 1.893 1.800 1.893 pw_transfer 1439 11.6 0.065 0.068 1.881 1.890 acc_transpose_blocks 18288 15.5 0.079 0.081 1.786 1.866 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.788 1.797 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.730 1.736 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.721 1.732 cp_fm_diag_elpa_base 50 14.0 1.699 1.711 1.720 1.731 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.673 1.674 prepare_preconditioner 11 7.9 0.000 0.000 1.651 1.655 make_preconditioner 11 8.9 0.000 0.000 1.651 1.655 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.502 1.587 mp_sum_l 7287 12.8 1.089 1.536 1.089 1.536 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.507 1.512 ot_diis_step 108 11.5 0.011 0.012 1.473 1.473 fft_wrap_pw1pw2_140 487 13.2 0.212 0.216 1.413 1.423 potential_pw2rs 119 12.3 0.007 0.009 1.375 1.378 fft3d_ps 1201 14.6 0.526 0.543 1.357 1.366 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.346 1.350 grid_collocate_task_list 119 9.7 1.234 1.307 1.234 1.307 wfi_extrapolate 11 7.9 0.001 0.001 1.188 1.188 multiply_cannon_sync_h2d 18288 15.5 1.045 1.176 1.045 1.176 transfer_rs2pw 487 10.6 0.005 0.005 0.999 1.085 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.979 0.999 make_images_data 4572 15.5 0.047 0.051 0.813 0.989 acc_transpose_blocks_kernels 18288 16.5 0.218 0.226 0.948 0.958 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.938 0.943 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.701 0.907 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.301 0.860 mp_alltoall_d11v 2130 13.8 0.740 0.822 0.740 0.822 mp_sum_d 4135 12.0 0.535 0.813 0.535 0.813 acc_transpose_blocks_sync 54864 16.5 0.739 0.811 0.739 0.811 transfer_pw2rs 487 13.2 0.004 0.004 0.807 0.810 arnoldi_extremal 119 11.4 0.001 0.002 0.760 0.790 arnoldi_normal_ev 119 12.4 0.135 0.358 0.758 0.788 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.785 0.787 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.676 0.766 jit_kernel_multiply 4 15.0 0.023 0.746 0.023 0.746 mp_alltoall_z22v 1201 16.6 0.672 0.738 0.672 0.738 jit_kernel_transpose 5 15.6 0.730 0.735 0.730 0.735 cp_fm_cholesky_invert 11 10.9 0.678 0.681 0.678 0.681 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.370000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.090909, yerr=0.792527 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 558.026752E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 37.001 37.003 qs_mol_dyn_low 1 2.0 0.003 0.004 36.799 36.839 qs_forces 11 3.9 0.002 0.003 36.705 36.706 qs_energies 11 4.9 0.002 0.002 35.003 35.011 scf_env_do_scf 11 5.9 0.000 0.001 29.887 29.888 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 26.462 26.462 dbcsr_multiply_generic 2286 12.5 0.099 0.102 20.327 20.500 velocity_verlet 10 3.0 0.003 0.020 18.557 18.560 qs_scf_new_mos 108 7.5 0.001 0.001 18.433 18.482 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.432 18.481 ot_scf_mini 108 9.5 0.002 0.003 17.385 17.430 multiply_cannon 2286 13.5 0.220 0.231 16.634 17.051 multiply_cannon_loop 2286 14.5 1.517 1.610 15.658 16.033 ot_mini 108 10.5 0.001 0.001 10.854 10.921 multiply_cannon_multrec 27432 15.5 2.513 3.331 9.129 9.565 qs_ot_get_derivative 108 11.5 0.001 0.001 8.938 8.988 dbcsr_mm_accdrv_process 47916 15.9 5.957 7.646 6.515 8.060 rebuild_ks_matrix 119 8.3 0.000 0.000 6.303 6.364 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.303 6.363 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.584 5.637 qs_ot_get_p 119 10.4 0.001 0.001 3.658 3.725 init_scf_run 11 5.9 0.000 0.001 3.652 3.653 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.652 3.652 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.289 3.639 sum_up_and_integrate 119 10.3 0.001 0.001 3.484 3.491 integrate_v_rspace 119 11.3 0.003 0.003 3.473 3.479 init_scf_loop 11 6.9 0.000 0.000 3.405 3.405 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.335 3.370 calculate_rho_elec 119 8.7 0.040 0.046 3.335 3.369 mp_waitall_1 137007 16.6 2.134 2.793 2.134 2.793 acc_transpose_blocks 27432 15.5 0.119 0.124 2.422 2.698 prepare_preconditioner 11 7.9 0.000 0.000 2.568 2.577 make_preconditioner 11 8.9 0.000 0.000 2.568 2.577 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.172 2.503 make_m2s 4572 13.5 0.055 0.057 2.301 2.428 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.341 2.366 make_images 4572 14.5 0.274 0.337 2.191 2.317 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.093 2.262 apply_single 119 13.6 0.000 0.000 2.093 2.262 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.245 2.257 calculate_first_density_matrix 1 7.0 0.000 0.000 2.253 2.255 calculate_dm_sparse 119 9.5 0.000 0.000 2.179 2.234 pw_transfer 1439 11.6 0.065 0.068 1.924 1.958 grid_integrate_task_list 119 12.3 1.843 1.903 1.843 1.903 density_rs2pw 119 9.7 0.004 0.004 1.793 1.887 ot_diis_step 108 11.5 0.012 0.013 1.873 1.874 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.832 1.869 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.845 1.846 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.826 1.827 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.633 1.646 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 1.063 1.621 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.601 1.611 cp_fm_diag_elpa_base 50 14.0 1.567 1.584 1.599 1.609 fft_wrap_pw1pw2_140 487 13.2 0.246 0.260 1.507 1.547 acc_transpose_blocks_sync 82296 16.5 1.400 1.539 1.400 1.539 fft3d_ps 1201 14.6 0.553 0.601 1.349 1.373 wfi_extrapolate 11 7.9 0.001 0.001 1.346 1.346 grid_collocate_task_list 119 9.7 1.250 1.345 1.250 1.345 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.305 1.322 mp_sum_l 7287 12.8 0.966 1.293 0.966 1.293 potential_pw2rs 119 12.3 0.009 0.010 1.283 1.285 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.261 1.274 cp_fm_upper_to_full 72 14.2 0.814 1.161 0.814 1.161 jit_kernel_multiply 6 16.0 0.492 1.155 0.492 1.155 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.078 1.079 acc_transpose_blocks_kernels 27432 16.5 0.272 0.281 0.874 1.058 dbcsr_complete_redistribute 329 12.2 0.125 0.147 0.781 1.054 transfer_rs2pw 487 10.6 0.005 0.005 0.896 0.990 make_images_data 4572 15.5 0.048 0.051 0.847 0.987 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.725 0.879 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.872 mp_alltoall_d11v 2130 13.8 0.736 0.862 0.736 0.862 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.585 0.851 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.808 0.814 jit_kernel_transpose 5 15.6 0.601 0.788 0.601 0.788 cp_fm_cholesky_invert 11 10.9 0.768 0.771 0.768 0.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.003000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.545455, yerr=3.340213 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 636.215296E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. 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 0.008 0.027 28.803 28.824 qs_mol_dyn_low 1 2.0 0.003 0.003 28.637 28.657 qs_forces 11 3.9 0.002 0.003 28.558 28.581 qs_energies 11 4.9 0.002 0.002 26.862 26.885 scf_env_do_scf 11 5.9 0.000 0.001 21.911 21.927 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.486 19.499 velocity_verlet 10 3.0 0.001 0.002 14.593 14.608 dbcsr_multiply_generic 2286 12.5 0.093 0.098 13.101 13.171 qs_scf_new_mos 108 7.5 0.001 0.001 11.755 11.780 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.754 11.779 ot_scf_mini 108 9.5 0.002 0.002 11.048 11.072 multiply_cannon 2286 13.5 0.224 0.230 10.519 11.014 multiply_cannon_loop 2286 14.5 0.644 0.663 9.593 9.751 ot_mini 108 10.5 0.001 0.001 6.403 6.432 multiply_cannon_multrec 9144 15.5 1.669 1.852 6.126 6.317 rebuild_ks_matrix 119 8.3 0.000 0.000 5.708 5.732 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.707 5.732 qs_ot_get_derivative 108 11.5 0.001 0.001 5.116 5.140 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.079 5.100 dbcsr_mm_accdrv_process 12550 15.8 3.658 4.358 4.346 4.412 sum_up_and_integrate 119 10.3 0.001 0.001 3.397 3.402 integrate_v_rspace 119 11.3 0.003 0.003 3.387 3.392 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.270 3.276 calculate_rho_elec 119 8.7 0.060 0.061 3.270 3.276 init_scf_run 11 5.9 0.000 0.001 3.240 3.242 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.240 3.242 qs_ot_get_p 119 10.4 0.001 0.001 2.770 2.803 init_scf_loop 11 6.9 0.000 0.000 2.406 2.409 calculate_first_density_matrix 1 7.0 0.000 0.000 2.111 2.113 make_m2s 4572 13.5 0.034 0.035 1.826 1.992 pw_transfer 1439 11.6 0.065 0.067 1.951 1.958 grid_integrate_task_list 119 12.3 1.864 1.930 1.864 1.930 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.898 1.916 make_images 4572 14.5 0.271 0.302 1.737 1.902 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.858 1.866 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.797 1.799 density_rs2pw 119 9.7 0.003 0.003 1.672 1.775 calculate_dm_sparse 119 9.5 0.000 0.000 1.742 1.763 mp_waitall_1 115863 16.7 1.275 1.762 1.275 1.762 prepare_preconditioner 11 7.9 0.000 0.000 1.685 1.690 make_preconditioner 11 8.9 0.000 0.000 1.685 1.690 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.576 1.602 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.564 1.566 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.557 1.558 fft_wrap_pw1pw2_140 487 13.2 0.323 0.334 1.533 1.544 acc_transpose_blocks 9144 15.5 0.041 0.042 1.425 1.450 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.404 1.412 grid_collocate_task_list 119 9.7 1.296 1.390 1.296 1.390 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.332 1.345 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.296 1.303 cp_fm_diag_elpa_base 50 14.0 1.268 1.285 1.294 1.302 fft3d_ps 1201 14.6 0.558 0.570 1.271 1.282 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.274 1.278 ot_diis_step 108 11.5 0.013 0.013 1.275 1.276 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.215 1.254 apply_single 119 13.6 0.000 0.000 1.215 1.254 jit_kernel_multiply 6 15.5 0.648 1.225 0.648 1.225 potential_pw2rs 119 12.3 0.010 0.011 1.211 1.214 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.132 1.139 wfi_extrapolate 11 7.9 0.001 0.001 1.078 1.079 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.744 0.976 make_images_data 4572 15.5 0.042 0.045 0.767 0.953 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.875 0.927 transfer_rs2pw 487 10.6 0.004 0.005 0.767 0.859 cp_fm_cholesky_invert 11 10.9 0.836 0.839 0.836 0.839 mp_alltoall_d11v 2130 13.8 0.738 0.818 0.738 0.818 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.810 0.817 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.751 0.754 qs_env_update_s_mstruct 11 6.9 0.030 0.051 0.707 0.746 acc_transpose_blocks_sync 27432 16.5 0.723 0.746 0.723 0.746 mp_allgather_i34 2286 14.5 0.238 0.661 0.238 0.661 transfer_pw2rs 487 13.2 0.003 0.004 0.648 0.650 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.644 0.646 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.319 0.646 mp_alltoall_z22v 1201 16.6 0.588 0.618 0.588 0.618 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.824000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=601.636364, yerr=8.014450 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 769.388544E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. 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 0.023 0.028 43.608 43.609 qs_mol_dyn_low 1 2.0 0.003 0.004 43.123 43.131 qs_forces 11 3.9 0.002 0.002 42.991 42.991 qs_energies 11 4.9 0.002 0.002 41.000 41.003 scf_env_do_scf 11 5.9 0.001 0.001 34.757 34.757 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.922 26.923 velocity_verlet 10 3.0 0.002 0.002 24.203 24.217 dbcsr_multiply_generic 2286 12.5 0.108 0.112 19.685 19.840 qs_scf_new_mos 108 7.5 0.001 0.001 17.524 17.626 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.523 17.626 multiply_cannon 2286 13.5 0.300 0.309 15.677 16.530 ot_scf_mini 108 9.5 0.002 0.002 16.340 16.445 multiply_cannon_loop 2286 14.5 0.860 0.885 14.379 15.268 ot_mini 108 10.5 0.001 0.001 9.959 10.076 multiply_cannon_multrec 9144 15.5 3.409 4.729 9.040 9.169 qs_ot_get_derivative 108 11.5 0.001 0.001 7.876 7.982 init_scf_loop 11 6.9 0.000 0.000 7.806 7.807 rebuild_ks_matrix 119 8.3 0.000 0.000 7.086 7.231 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.085 7.230 prepare_preconditioner 11 7.9 0.000 0.000 6.851 6.866 make_preconditioner 11 8.9 0.000 0.000 6.851 6.866 dbcsr_mm_accdrv_process 12550 15.8 4.698 6.620 5.491 6.761 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.433 6.744 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.395 6.527 cp_fm_upper_to_full 72 14.2 3.163 4.521 3.163 4.521 init_scf_run 11 5.9 0.000 0.001 4.169 4.169 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.169 4.169 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.082 4.136 calculate_rho_elec 119 8.7 0.118 0.121 4.082 4.136 sum_up_and_integrate 119 10.3 0.001 0.001 3.772 3.778 integrate_v_rspace 119 11.3 0.003 0.004 3.761 3.768 mp_waitall_1 94719 16.7 2.534 3.650 2.534 3.650 qs_ot_get_p 119 10.4 0.001 0.001 3.408 3.550 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.969 3.371 dbcsr_complete_redistribute 329 12.2 0.286 0.292 1.964 2.799 calculate_first_density_matrix 1 7.0 0.000 0.000 2.632 2.688 make_m2s 4572 13.5 0.038 0.038 2.428 2.601 pw_transfer 1439 11.6 0.068 0.069 2.584 2.589 calculate_dm_sparse 119 9.5 0.000 0.000 2.521 2.572 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.235 2.543 apply_single 119 13.6 0.000 0.000 2.235 2.543 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.486 2.491 make_images 4572 14.5 0.353 0.386 2.306 2.480 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.653 2.472 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.476 2.372 mp_alltoall_i22 627 13.8 1.423 2.237 1.423 2.237 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.412 2.226 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.085 2.137 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.124 2.124 grid_integrate_task_list 119 12.3 2.077 2.113 2.077 2.113 fft_wrap_pw1pw2_140 487 13.2 0.576 0.579 2.099 2.106 density_rs2pw 119 9.7 0.003 0.003 2.062 2.081 ot_diis_step 108 11.5 0.014 0.014 2.059 2.059 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.016 2.018 acc_transpose_blocks 9144 15.5 0.043 0.044 1.968 2.005 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.833 1.843 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.789 1.789 mp_sum_l 7287 12.8 1.034 1.746 1.034 1.746 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.662 1.663 fft3d_ps 1201 14.6 0.594 0.607 1.582 1.587 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.504 1.555 grid_collocate_task_list 119 9.7 1.520 1.551 1.520 1.551 cp_fm_cholesky_invert 11 10.9 1.499 1.502 1.499 1.502 wfi_extrapolate 11 7.9 0.001 0.001 1.421 1.421 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.377 1.378 hybrid_alltoall_any 4725 16.4 0.090 0.151 1.109 1.377 cp_fm_diag_elpa_base 50 14.0 1.233 1.285 1.376 1.376 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.323 1.341 mp_alltoall_d11v 2130 13.8 1.239 1.298 1.239 1.298 make_images_data 4572 15.5 0.046 0.049 1.054 1.285 potential_pw2rs 119 12.3 0.014 0.015 1.271 1.273 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.119 1.136 acc_transpose_blocks_sync 27432 16.5 1.098 1.131 1.098 1.131 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.997 1.038 jit_kernel_multiply 5 15.4 0.764 0.959 0.764 0.959 qs_create_task_list 11 7.9 0.008 0.008 0.947 0.958 generate_qs_task_list 11 8.9 0.367 0.386 0.940 0.951 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.902 0.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.609000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=725.000000, yerr=12.277104 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.538816E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.029 84.191 84.193 qs_mol_dyn_low 1 2.0 0.003 0.004 83.839 83.850 qs_forces 11 3.9 0.003 0.004 83.752 83.753 qs_energies 11 4.9 0.002 0.003 80.816 80.839 scf_env_do_scf 11 5.9 0.007 0.056 71.454 71.457 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.443 65.443 dbcsr_multiply_generic 2055 12.4 0.106 0.108 51.419 51.707 qs_scf_new_mos 99 7.5 0.000 0.001 48.025 48.137 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.024 48.136 ot_scf_mini 99 9.5 0.002 0.002 45.633 45.736 velocity_verlet 10 3.0 0.001 0.001 44.611 44.611 multiply_cannon 2055 13.4 0.187 0.194 42.675 43.618 multiply_cannon_loop 2055 14.4 1.781 1.828 41.639 42.643 ot_mini 99 10.5 0.001 0.001 27.008 27.108 qs_ot_get_derivative 99 11.5 0.001 0.001 20.189 20.318 multiply_cannon_multrec 49320 15.4 11.349 12.122 17.433 18.064 rebuild_ks_matrix 110 8.3 0.000 0.001 14.845 14.992 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.844 14.992 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.003 13.132 mp_waitall_1 220248 16.4 11.063 12.264 11.063 12.264 qs_ot_get_p 110 10.4 0.001 0.001 10.128 10.234 multiply_cannon_sync_h2d 49320 15.4 9.509 10.095 9.509 10.095 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.939 8.467 multiply_cannon_metrocomm3 49320 15.4 0.082 0.085 6.467 7.720 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.226 7.710 apply_single 110 13.6 0.000 0.001 7.225 7.710 sum_up_and_integrate 110 10.3 0.002 0.003 7.287 7.341 integrate_v_rspace 110 11.3 0.003 0.003 7.262 7.322 init_scf_run 11 5.9 0.000 0.001 6.969 6.969 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.968 6.969 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.791 6.811 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.574 6.733 calculate_rho_elec 110 8.6 0.020 0.024 6.573 6.732 ot_diis_step 99 11.5 0.006 0.006 6.586 6.587 dbcsr_mm_accdrv_process 87628 16.1 3.062 3.169 5.955 6.259 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.004 6.004 init_scf_loop 11 6.9 0.000 0.000 5.972 5.980 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.386 5.413 cp_fm_diag_elpa_base 48 14.0 5.370 5.398 5.383 5.411 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.318 5.374 mp_sum_l 6594 12.7 4.155 4.937 4.155 4.937 make_m2s 4110 13.4 0.061 0.065 4.136 4.255 wfi_extrapolate 11 7.9 0.001 0.001 4.185 4.185 make_images 4110 14.4 0.179 0.191 4.038 4.160 calculate_dm_sparse 110 9.5 0.001 0.001 3.808 3.903 density_rs2pw 110 9.6 0.004 0.005 3.567 3.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.662 3.667 prepare_preconditioner 11 7.9 0.000 0.000 3.612 3.635 make_preconditioner 11 8.9 0.000 0.000 3.612 3.635 multiply_cannon_metrocomm1 49320 15.4 0.064 0.067 2.574 3.571 pw_transfer 1331 11.6 0.055 0.066 3.344 3.464 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.400 3.457 grid_integrate_task_list 110 12.3 3.259 3.410 3.259 3.410 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.256 3.379 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.232 3.313 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.212 3.253 potential_pw2rs 110 12.3 0.005 0.006 2.829 2.893 fft_wrap_pw1pw2_140 451 13.1 0.389 0.427 2.729 2.867 mp_alltoall_d11v 2046 13.8 2.213 2.792 2.213 2.792 jit_kernel_multiply 13 15.9 2.612 2.732 2.612 2.732 calculate_first_density_matrix 1 7.0 0.000 0.001 2.679 2.686 acc_transpose_blocks 49320 15.4 0.214 0.222 2.565 2.662 fft3d_ps 1111 14.6 0.792 0.883 2.552 2.646 grid_collocate_task_list 110 9.6 2.154 2.279 2.154 2.279 transfer_rs2pw 451 10.6 0.005 0.006 2.036 2.267 mp_waitany 14300 13.8 1.864 2.155 1.864 2.155 cp_fm_cholesky_invert 11 10.9 2.015 2.020 2.015 2.020 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.976 1.995 make_images_data 4110 15.4 0.043 0.048 1.841 1.982 mp_sum_d 3889 11.9 1.401 1.903 1.401 1.903 transfer_pw2rs 451 13.1 0.006 0.007 1.865 1.884 hybrid_alltoall_any 4261 16.3 0.085 0.486 1.604 1.849 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.707 1.733 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.193000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.363636, yerr=2.672171 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 592.056320E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1686044. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.045 72.078 72.079 qs_mol_dyn_low 1 2.0 0.003 0.004 71.367 71.392 qs_forces 11 3.9 0.003 0.004 71.086 71.087 qs_energies 11 4.9 0.002 0.003 67.429 67.434 scf_env_do_scf 11 5.9 0.000 0.001 57.946 57.950 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.147 50.147 dbcsr_multiply_generic 2055 12.4 0.117 0.123 38.780 39.003 velocity_verlet 10 3.0 0.001 0.002 37.139 37.144 qs_scf_new_mos 99 7.5 0.001 0.001 34.029 34.173 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.029 34.173 multiply_cannon 2055 13.4 0.229 0.249 31.837 33.025 ot_scf_mini 99 9.5 0.003 0.003 32.339 32.490 multiply_cannon_loop 2055 14.4 1.168 1.196 30.604 31.712 ot_mini 99 10.5 0.001 0.001 18.761 18.919 multiply_cannon_multrec 24660 15.4 6.993 8.679 14.086 15.777 rebuild_ks_matrix 110 8.3 0.000 0.000 13.693 13.868 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.692 13.868 qs_ot_get_derivative 99 11.5 0.001 0.001 12.927 13.078 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.044 12.199 mp_waitall_1 176588 16.5 7.919 10.658 7.919 10.658 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.307 8.738 multiply_cannon_sync_h2d 24660 15.4 6.386 7.782 6.386 7.782 init_scf_loop 11 6.9 0.000 0.000 7.762 7.763 dbcsr_mm_accdrv_process 52282 16.1 5.588 6.392 6.923 7.270 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.484 7.118 apply_single 110 13.6 0.000 0.001 6.483 7.118 qs_ot_get_p 110 10.4 0.001 0.001 6.857 7.037 init_scf_run 11 5.9 0.000 0.001 7.026 7.026 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.025 7.026 sum_up_and_integrate 110 10.3 0.001 0.003 6.490 6.501 integrate_v_rspace 110 11.3 0.002 0.003 6.463 6.474 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.047 6.056 calculate_rho_elec 110 8.6 0.039 0.047 6.047 6.056 ot_diis_step 99 11.5 0.010 0.011 5.784 5.784 prepare_preconditioner 11 7.9 0.000 0.000 5.720 5.744 make_preconditioner 11 8.9 0.000 0.000 5.720 5.744 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.909 5.673 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.312 5.464 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.863 4.883 make_m2s 4110 13.4 0.057 0.060 4.445 4.788 make_images 4110 14.4 0.409 0.465 4.335 4.674 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.387 4.387 pw_transfer 1331 11.6 0.066 0.074 3.696 3.848 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.769 3.783 cp_fm_diag_elpa_base 48 14.0 3.720 3.734 3.766 3.780 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.589 3.740 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.684 3.686 wfi_extrapolate 11 7.9 0.001 0.001 3.634 3.634 density_rs2pw 110 9.6 0.004 0.005 3.294 3.475 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.347 3.429 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.307 3.362 grid_integrate_task_list 110 12.3 3.154 3.330 3.154 3.330 calculate_first_density_matrix 1 7.0 0.000 0.000 3.285 3.286 fft_wrap_pw1pw2_140 451 13.1 0.460 0.476 3.005 3.158 calculate_dm_sparse 110 9.5 0.001 0.001 3.034 3.065 fft3d_ps 1111 14.6 1.113 1.344 2.687 2.852 cp_fm_cholesky_invert 11 10.9 2.758 2.766 2.758 2.766 make_images_data 4110 15.4 0.049 0.053 2.390 2.743 hybrid_alltoall_any 4261 16.3 0.107 0.455 2.049 2.654 mp_sum_l 6594 12.7 1.894 2.652 1.894 2.652 potential_pw2rs 110 12.3 0.008 0.009 2.361 2.371 acc_transpose_blocks 24660 15.4 0.114 0.118 2.246 2.366 grid_collocate_task_list 110 9.6 2.171 2.341 2.171 2.341 mp_alltoall_d11v 2046 13.8 1.802 2.211 1.802 2.211 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.019 2.035 jit_kernel_multiply 10 16.2 0.972 1.971 0.972 1.971 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.917 1.918 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.810 1.827 transfer_rs2pw 451 10.6 0.006 0.007 1.572 1.801 build_core_hamiltonian_matrix_ 11 4.9 0.039 0.308 1.423 1.751 multiply_cannon_metrocomm4 22605 15.4 0.077 0.082 0.763 1.721 mp_sum_d 3889 11.9 1.241 1.603 1.241 1.603 mp_allgather_i34 2055 14.4 0.534 1.592 0.534 1.592 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.581 1.591 mp_irecv_dv 57340 16.2 0.637 1.502 0.637 1.502 mp_waitany 10164 13.8 1.242 1.465 1.242 1.465 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=72.079000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.363636, yerr=6.568142 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 668.819456E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. 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 0.033 0.055 61.760 61.762 qs_mol_dyn_low 1 2.0 0.003 0.004 61.477 61.488 qs_forces 11 3.9 0.003 0.003 61.235 61.236 qs_energies 11 4.9 0.002 0.002 58.036 58.038 scf_env_do_scf 11 5.9 0.000 0.001 49.854 49.855 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.210 41.211 velocity_verlet 10 3.0 0.012 0.023 32.788 32.794 dbcsr_multiply_generic 2055 12.4 0.106 0.110 30.329 30.546 qs_scf_new_mos 99 7.5 0.001 0.001 26.542 26.620 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.542 26.619 ot_scf_mini 99 9.5 0.002 0.002 25.291 25.402 multiply_cannon 2055 13.4 0.216 0.227 23.269 25.204 multiply_cannon_loop 2055 14.4 0.819 0.852 22.067 23.847 ot_mini 99 10.5 0.001 0.001 15.005 15.113 rebuild_ks_matrix 110 8.3 0.000 0.000 12.219 12.346 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.218 12.346 multiply_cannon_multrec 16440 15.4 3.764 4.675 10.381 12.249 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.769 10.890 qs_ot_get_derivative 99 11.5 0.001 0.001 10.613 10.723 mp_waitall_1 139946 16.5 7.136 10.470 7.136 10.470 init_scf_loop 11 6.9 0.000 0.000 8.609 8.610 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.508 8.032 dbcsr_mm_accdrv_process 34862 16.1 5.760 6.800 6.461 7.595 prepare_preconditioner 11 7.9 0.000 0.000 6.763 6.783 make_preconditioner 11 8.9 0.000 0.000 6.763 6.783 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.671 6.558 apply_single 110 13.6 0.000 0.000 5.670 6.558 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.079 6.441 sum_up_and_integrate 110 10.3 0.001 0.002 6.271 6.283 integrate_v_rspace 110 11.3 0.003 0.003 6.245 6.258 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.787 5.796 calculate_rho_elec 110 8.6 0.058 0.059 5.786 5.795 init_scf_run 11 5.9 0.000 0.001 5.770 5.771 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.770 5.770 qs_ot_get_p 110 10.4 0.001 0.001 5.440 5.580 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.666 5.079 make_m2s 4110 13.4 0.050 0.051 4.206 4.574 make_images 4110 14.4 0.399 0.520 4.091 4.458 ot_diis_step 99 11.5 0.011 0.011 4.361 4.361 multiply_cannon_sync_h2d 16440 15.4 3.263 3.907 3.263 3.907 qs_ot_p2m_diag 48 11.0 0.041 0.044 3.784 3.788 pw_transfer 1331 11.6 0.065 0.073 3.588 3.598 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.481 3.494 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.416 3.416 grid_integrate_task_list 110 12.3 3.194 3.395 3.194 3.395 mp_sum_l 6594 12.7 2.235 3.276 2.235 3.276 density_rs2pw 110 9.6 0.004 0.005 3.012 3.195 fft_wrap_pw1pw2_140 451 13.1 0.579 0.588 3.000 3.015 wfi_extrapolate 11 7.9 0.001 0.001 2.965 2.965 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.886 2.897 cp_fm_diag_elpa_base 48 14.0 2.821 2.850 2.884 2.896 calculate_dm_sparse 110 9.5 0.001 0.001 2.855 2.888 make_images_data 4110 15.4 0.046 0.050 2.351 2.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.753 2.754 hybrid_alltoall_any 4261 16.3 0.109 0.388 2.025 2.746 calculate_first_density_matrix 1 7.0 0.000 0.000 2.714 2.715 cp_fm_cholesky_invert 11 10.9 2.662 2.668 2.662 2.668 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.471 2.527 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.424 2.466 fft3d_ps 1111 14.6 1.089 1.097 2.424 2.435 grid_collocate_task_list 110 9.6 2.223 2.415 2.223 2.415 multiply_cannon_metrocomm4 14385 15.4 0.048 0.053 0.857 2.324 mp_irecv_dv 48980 15.7 0.782 2.188 0.782 2.188 potential_pw2rs 110 12.3 0.011 0.012 2.101 2.108 mp_alltoall_d11v 2046 13.8 1.753 2.049 1.753 2.049 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.969 1.970 dbcsr_complete_redistribute 325 12.2 0.331 0.369 1.457 1.940 cp_fm_upper_to_full 70 14.2 1.420 1.805 1.420 1.805 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.791 1.802 acc_transpose_blocks 16440 15.4 0.077 0.078 1.574 1.672 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.647 1.661 cp_fm_cholesky_decompose 22 10.9 1.588 1.613 1.588 1.613 mp_allgather_i34 2055 14.4 0.509 1.529 0.509 1.529 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.371 1.505 transfer_rs2pw 451 10.6 0.005 0.006 1.308 1.487 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.985 1.445 multiply_cannon_metrocomm1 16440 15.4 0.029 0.030 0.371 1.379 mp_waitany 17072 13.8 1.143 1.316 1.143 1.316 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.294 1.304 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.762000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.545455, yerr=10.174510 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 735.055872E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. 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 0.008 0.027 68.797 68.798 qs_mol_dyn_low 1 2.0 0.003 0.003 68.578 68.590 qs_forces 11 3.9 0.003 0.003 67.974 67.975 qs_energies 11 4.9 0.002 0.002 64.571 64.575 scf_env_do_scf 11 5.9 0.000 0.001 55.284 55.287 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 43.329 43.329 velocity_verlet 10 3.0 0.001 0.002 38.558 38.582 dbcsr_multiply_generic 2055 12.4 0.121 0.128 31.920 32.167 qs_scf_new_mos 99 7.5 0.001 0.001 28.486 28.607 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.486 28.607 ot_scf_mini 99 9.5 0.002 0.003 26.762 26.849 multiply_cannon 2055 13.4 0.302 0.355 24.058 25.708 multiply_cannon_loop 2055 14.4 1.413 1.477 22.466 23.171 ot_mini 99 10.5 0.001 0.001 15.174 15.294 multiply_cannon_multrec 24660 15.4 4.067 6.854 13.281 14.243 rebuild_ks_matrix 110 8.3 0.000 0.000 12.058 12.162 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.057 12.162 init_scf_loop 11 6.9 0.000 0.000 11.906 11.906 qs_ot_get_derivative 99 11.5 0.001 0.001 10.924 11.021 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.657 10.751 prepare_preconditioner 11 7.9 0.000 0.000 10.106 10.119 make_preconditioner 11 8.9 0.000 0.000 10.106 10.119 dbcsr_mm_accdrv_process 52304 16.0 7.919 9.298 9.055 9.967 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.345 9.782 mp_waitall_1 121746 16.5 4.781 6.802 4.781 6.802 qs_ot_get_p 110 10.4 0.001 0.001 6.496 6.622 init_scf_run 11 5.9 0.000 0.001 6.493 6.493 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.492 6.493 make_m2s 4110 13.4 0.060 0.062 6.096 6.427 sum_up_and_integrate 110 10.3 0.001 0.002 6.343 6.356 integrate_v_rspace 110 11.3 0.003 0.003 6.317 6.328 make_images 4110 14.4 0.580 0.698 5.954 6.280 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.979 5.990 calculate_rho_elec 110 8.6 0.078 0.081 5.978 5.989 cp_fm_upper_to_full 70 14.2 3.358 4.851 3.358 4.851 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.458 4.477 ot_diis_step 99 11.5 0.011 0.012 4.207 4.207 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.104 4.192 apply_single 110 13.6 0.000 0.000 4.104 4.192 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.875 3.875 dbcsr_complete_redistribute 325 12.2 0.417 0.462 2.697 3.822 pw_transfer 1331 11.6 0.066 0.075 3.763 3.803 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.656 3.699 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.588 3.625 make_images_data 4110 15.4 0.049 0.053 3.159 3.602 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.489 3.544 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.513 3.515 hybrid_alltoall_any 4261 16.3 0.123 0.467 2.606 3.513 grid_integrate_task_list 110 12.3 3.289 3.408 3.289 3.408 calculate_first_density_matrix 1 7.0 0.000 0.000 3.327 3.329 calculate_dm_sparse 110 9.5 0.001 0.001 3.285 3.327 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.269 3.279 cp_fm_diag_elpa_base 48 14.0 3.119 3.181 3.267 3.277 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.142 3.251 density_rs2pw 110 9.6 0.004 0.004 3.076 3.214 multiply_cannon_metrocomm3 24660 15.4 0.038 0.040 1.456 3.205 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.126 3.166 fft_wrap_pw1pw2_140 451 13.1 0.610 0.631 3.106 3.151 wfi_extrapolate 11 7.9 0.001 0.001 3.061 3.061 cp_fm_cholesky_invert 11 10.9 2.877 2.886 2.877 2.886 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.752 2.835 mp_alltoall_i22 605 13.7 1.660 2.834 1.660 2.834 acc_transpose_blocks 24660 15.4 0.113 0.115 2.425 2.573 fft3d_ps 1111 14.6 1.086 1.116 2.538 2.554 multiply_cannon_sync_h2d 24660 15.4 2.377 2.516 2.377 2.516 grid_collocate_task_list 110 9.6 2.269 2.420 2.269 2.420 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.282 2.282 potential_pw2rs 110 12.3 0.013 0.013 2.151 2.158 mp_allgather_i34 2055 14.4 0.609 2.133 0.609 2.133 mp_alltoall_d11v 2046 13.8 1.846 2.061 1.846 2.061 jit_kernel_multiply 9 15.9 0.790 1.890 0.790 1.890 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.835 1.868 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.808 1.824 mp_sum_l 6594 12.7 1.069 1.816 1.069 1.816 cp_fm_cholesky_decompose 22 10.9 1.725 1.781 1.725 1.781 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.708 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.643 1.654 acc_transpose_blocks_sync 73980 16.4 1.392 1.514 1.392 1.514 multiply_cannon_metrocomm4 20550 15.4 0.062 0.067 0.859 1.465 transfer_rs2pw 451 10.6 0.005 0.006 1.259 1.442 mp_irecv_dv 62702 16.1 0.754 1.378 0.754 1.378 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=68.798000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.000000, yerr=8.495988 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 855.982080E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. 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 0.039 0.423 58.279 58.647 qs_mol_dyn_low 1 2.0 0.003 0.003 57.532 57.546 qs_forces 11 3.9 0.003 0.003 57.362 57.363 qs_energies 11 4.9 0.004 0.005 53.705 53.710 scf_env_do_scf 11 5.9 0.000 0.001 44.596 44.596 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.664 36.665 velocity_verlet 10 3.0 0.057 0.071 31.726 31.732 dbcsr_multiply_generic 2055 12.4 0.105 0.110 24.469 24.587 qs_scf_new_mos 99 7.5 0.001 0.001 22.063 22.120 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.062 22.119 ot_scf_mini 99 9.5 0.002 0.002 20.804 20.855 multiply_cannon 2055 13.4 0.240 0.251 18.620 19.901 multiply_cannon_loop 2055 14.4 0.599 0.615 17.349 17.540 rebuild_ks_matrix 110 8.3 0.000 0.000 11.650 11.690 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.649 11.690 ot_mini 99 10.5 0.001 0.001 11.586 11.636 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.364 10.402 multiply_cannon_multrec 8220 15.4 3.426 4.818 8.342 9.471 mp_waitall_1 103326 16.6 6.168 8.044 6.168 8.044 init_scf_loop 11 6.9 0.000 0.000 7.884 7.886 qs_ot_get_derivative 99 11.5 0.001 0.001 7.779 7.830 sum_up_and_integrate 110 10.3 0.001 0.002 6.248 6.259 prepare_preconditioner 11 7.9 0.000 0.000 6.238 6.245 make_preconditioner 11 8.9 0.000 0.000 6.238 6.245 integrate_v_rspace 110 11.3 0.003 0.003 6.221 6.232 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.992 6.005 calculate_rho_elec 110 8.6 0.114 0.114 5.992 6.005 dbcsr_mm_accdrv_process 17442 15.9 3.561 4.954 4.776 5.991 init_scf_run 11 5.9 0.000 0.001 5.955 5.955 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.955 5.955 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.826 5.897 qs_ot_get_p 110 10.4 0.001 0.001 5.202 5.264 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.188 4.631 make_m2s 4110 13.4 0.039 0.040 4.340 4.573 make_images 4110 14.4 0.652 0.708 4.209 4.440 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.910 3.985 apply_single 110 13.6 0.000 0.000 3.910 3.985 pw_transfer 1331 11.6 0.066 0.071 3.901 3.913 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.793 3.809 ot_diis_step 99 11.5 0.012 0.012 3.782 3.782 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.768 3.773 grid_integrate_task_list 110 12.3 3.384 3.552 3.384 3.552 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.415 3.416 fft_wrap_pw1pw2_140 451 13.1 0.777 0.787 3.254 3.268 density_rs2pw 110 9.6 0.004 0.004 3.000 3.162 calculate_first_density_matrix 1 7.0 0.000 0.000 3.104 3.105 cp_fm_cholesky_invert 11 10.9 3.046 3.050 3.046 3.050 calculate_dm_sparse 110 9.5 0.001 0.001 2.807 2.852 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.812 2.820 cp_fm_diag_elpa_base 48 14.0 2.755 2.777 2.810 2.818 wfi_extrapolate 11 7.9 0.001 0.001 2.753 2.753 hybrid_alltoall_any 4261 16.3 0.201 0.855 2.295 2.692 qs_energies_init_hamiltonians 11 5.9 0.004 0.009 2.680 2.681 make_images_data 4110 15.4 0.041 0.047 2.309 2.642 grid_collocate_task_list 110 9.6 2.372 2.587 2.372 2.587 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.557 2.558 multiply_cannon_sync_h2d 8220 15.4 2.353 2.490 2.353 2.490 fft3d_ps 1111 14.6 1.136 1.164 2.459 2.473 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.206 2.319 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.162 2.184 jit_kernel_multiply 10 15.4 0.902 2.143 0.902 2.143 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.011 2.039 potential_pw2rs 110 12.3 0.016 0.016 2.017 2.021 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.784 1.991 mp_alltoall_d11v 2046 13.8 1.750 1.883 1.750 1.883 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.757 1.770 cp_fm_cholesky_decompose 22 10.9 1.751 1.766 1.751 1.766 qs_env_update_s_mstruct 11 6.9 0.024 0.034 1.519 1.627 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.617 1.622 dbcsr_complete_redistribute 325 12.2 0.557 0.588 1.498 1.596 mp_allgather_i34 2055 14.4 0.434 1.534 0.434 1.534 acc_transpose_blocks 8220 15.4 0.039 0.040 1.358 1.383 transfer_rs2pw 451 10.6 0.005 0.005 1.164 1.357 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.477 1.323 qs_create_task_list 11 7.9 0.004 0.005 1.212 1.312 generate_qs_task_list 11 8.9 0.373 0.440 1.208 1.308 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.240 1.280 mp_irecv_dv 24056 15.7 0.451 1.279 0.451 1.279 mp_waitany 9240 13.8 1.049 1.227 1.049 1.227 make_basis_sm 11 9.8 0.014 0.021 1.183 1.186 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.818 1.183 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.647000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=804.727273, yerr=11.732557 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 1.356882E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. 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 0.024 0.049 87.088 87.097 qs_mol_dyn_low 1 2.0 0.003 0.004 86.782 86.795 qs_forces 11 3.9 0.024 0.027 86.669 86.670 qs_energies 11 4.9 0.002 0.002 82.518 82.520 scf_env_do_scf 11 5.9 0.001 0.001 72.095 72.095 velocity_verlet 10 3.0 0.002 0.002 55.482 55.490 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 43.889 43.890 dbcsr_multiply_generic 2055 12.4 0.119 0.125 29.854 29.941 init_scf_loop 11 6.9 0.000 0.000 28.134 28.136 qs_scf_new_mos 99 7.5 0.001 0.001 26.717 26.750 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.717 26.750 prepare_preconditioner 11 7.9 0.000 0.000 26.127 26.134 make_preconditioner 11 8.9 0.000 0.000 26.127 26.134 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.225 25.614 ot_scf_mini 99 9.5 0.002 0.002 24.918 24.944 multiply_cannon 2055 13.4 0.336 0.363 22.763 23.505 multiply_cannon_loop 2055 14.4 0.820 0.835 20.978 21.279 cp_fm_upper_to_full 70 14.2 12.725 18.362 12.725 18.362 ot_mini 99 10.5 0.001 0.001 14.087 14.114 rebuild_ks_matrix 110 8.3 0.000 0.001 13.514 13.547 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.514 13.546 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.274 12.303 dbcsr_complete_redistribute 325 12.2 1.020 1.043 7.445 10.691 multiply_cannon_multrec 8220 15.4 4.075 4.253 9.855 9.957 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.448 9.699 qs_ot_get_derivative 99 11.5 0.001 0.001 9.480 9.508 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.886 9.114 mp_alltoall_i22 605 13.7 5.513 8.743 5.513 8.743 mp_waitall_1 84994 16.7 7.396 8.195 7.396 8.195 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.047 7.083 calculate_rho_elec 110 8.6 0.225 0.225 7.047 7.082 sum_up_and_integrate 110 10.3 0.002 0.002 6.682 6.697 integrate_v_rspace 110 11.3 0.004 0.004 6.654 6.669 init_scf_run 11 5.9 0.000 0.001 6.090 6.090 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.090 6.090 make_m2s 4110 13.4 0.044 0.044 5.349 5.840 dbcsr_mm_accdrv_process 11614 15.7 3.924 4.301 5.631 5.824 make_images 4110 14.4 0.890 0.950 5.159 5.650 qs_ot_get_p 110 10.4 0.001 0.001 5.493 5.526 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.740 5.214 apply_single 110 13.6 0.000 0.000 4.739 5.213 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.773 5.090 cp_fm_cholesky_invert 11 10.9 5.047 5.051 5.047 5.051 pw_transfer 1331 11.6 0.074 0.075 4.879 4.889 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.762 4.772 ot_diis_step 99 11.5 0.015 0.015 4.590 4.592 fft_wrap_pw1pw2_140 451 13.1 1.279 1.285 4.169 4.175 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.955 3.962 grid_integrate_task_list 110 12.3 3.675 3.740 3.675 3.740 qs_energies_init_hamiltonians 11 5.9 0.017 0.027 3.724 3.725 calculate_dm_sparse 110 9.5 0.001 0.001 3.523 3.547 hybrid_alltoall_any 4261 16.3 0.265 0.579 2.803 3.536 density_rs2pw 110 9.6 0.004 0.004 3.521 3.530 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.014 3.491 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.440 3.440 make_images_data 4110 15.4 0.046 0.049 2.782 3.402 wfi_extrapolate 11 7.9 0.001 0.001 3.328 3.329 multiply_cannon_sync_h2d 8220 15.4 3.131 3.151 3.131 3.151 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.928 2.931 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.841 2.842 cp_fm_diag_elpa_base 48 14.0 2.305 2.503 2.840 2.840 fft3d_ps 1111 14.6 1.296 1.305 2.815 2.821 grid_collocate_task_list 110 9.6 2.666 2.681 2.666 2.681 calculate_first_density_matrix 1 7.0 0.000 0.001 2.647 2.647 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.632 2.647 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.411 2.422 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.225 2.283 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.118 2.246 potential_pw2rs 110 12.3 0.022 0.022 2.217 2.219 acc_transpose_blocks 8220 15.4 0.040 0.040 2.025 2.052 mp_alltoall_d11v 2046 13.8 1.996 2.046 1.996 2.046 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.021 2.035 cp_fm_cholesky_decompose 22 10.9 1.958 1.975 1.958 1.975 qs_create_task_list 11 7.9 0.017 0.017 1.896 1.943 generate_qs_task_list 11 8.9 0.731 0.783 1.879 1.925 jit_kernel_multiply 10 15.2 1.511 1.848 1.511 1.848 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.840 1.843 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.727 1.763 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.097000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1231.090909, yerr=50.060789 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 633.208832E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 4093030. 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 0.008 0.025 209.355 209.357 qs_mol_dyn_low 1 2.0 0.003 0.003 208.883 208.934 qs_forces 11 3.9 0.044 0.051 208.397 208.398 qs_energies 11 4.9 0.002 0.003 202.735 202.790 scf_env_do_scf 11 5.9 0.001 0.001 185.498 185.502 scf_env_do_scf_inner_loop 117 6.6 0.006 0.033 164.466 164.468 dbcsr_multiply_generic 2507 12.6 0.197 0.225 126.539 127.111 qs_scf_new_mos 117 7.6 0.001 0.001 125.082 125.320 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.082 125.319 velocity_verlet 10 3.0 0.004 0.022 124.980 124.985 ot_scf_mini 117 9.6 0.003 0.003 118.363 118.558 multiply_cannon 2507 13.6 0.242 0.250 102.166 104.043 multiply_cannon_loop 2507 14.6 2.393 2.455 99.917 101.873 ot_mini 117 10.6 0.001 0.001 66.718 66.946 multiply_cannon_multrec 60168 15.6 31.840 33.943 41.953 44.236 qs_ot_get_derivative 117 11.6 0.001 0.001 41.915 42.130 rebuild_ks_matrix 128 8.3 0.001 0.001 33.524 33.896 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.523 33.896 mp_waitall_1 267128 16.5 29.005 32.668 29.005 32.668 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.079 30.420 qs_ot_get_p 128 10.4 0.001 0.001 29.614 29.918 multiply_cannon_sync_h2d 60168 15.6 26.270 28.174 26.270 28.174 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.358 25.242 apply_single 128 13.6 0.001 0.001 24.358 25.242 ot_diis_step 117 11.6 0.008 0.008 24.552 24.553 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.576 22.655 init_scf_loop 11 6.9 0.000 0.001 20.957 20.958 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.707 19.875 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.806 19.806 multiply_cannon_metrocomm3 60168 15.6 0.116 0.121 16.170 18.740 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.829 16.870 cp_fm_diag_elpa_base 83 14.4 16.761 16.809 16.825 16.867 prepare_preconditioner 11 7.9 0.000 0.000 15.949 15.972 make_preconditioner 11 8.9 0.000 0.000 15.948 15.972 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.182 15.349 make_m2s 5014 13.6 0.105 0.117 13.823 14.158 make_images 5014 14.6 0.398 0.416 13.639 13.988 sum_up_and_integrate 128 10.3 0.002 0.004 13.958 13.974 integrate_v_rspace 128 11.3 0.003 0.004 13.899 13.917 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.179 13.305 calculate_rho_elec 128 8.7 0.045 0.064 13.178 13.304 init_scf_run 11 5.9 0.000 0.001 13.011 13.012 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.011 13.012 mp_sum_l 7950 12.9 9.266 10.674 9.266 10.674 dbcsr_mm_accdrv_process 124484 16.2 4.726 4.884 9.680 10.136 cp_fm_cholesky_invert 11 10.9 9.182 9.190 9.182 9.190 wfi_extrapolate 11 7.9 0.001 0.001 9.070 9.070 calculate_dm_sparse 128 9.5 0.001 0.001 8.635 8.723 multiply_cannon_metrocomm1 60168 15.6 0.093 0.097 6.402 8.671 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.450 8.590 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.268 8.397 pw_transfer 1547 11.6 0.074 0.085 7.661 7.839 make_images_data 5014 15.6 0.067 0.073 6.741 7.739 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.458 7.633 density_rs2pw 128 9.7 0.006 0.007 6.789 7.475 grid_integrate_task_list 128 12.3 7.056 7.381 7.056 7.381 hybrid_alltoall_any 5200 16.5 0.297 2.276 5.891 7.341 fft_wrap_pw1pw2_140 523 13.2 1.127 1.173 6.577 6.744 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.711 6.722 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.829 5.951 fft3d_ps 1291 14.7 2.193 2.847 5.464 5.794 mp_alltoall_d11v 2415 14.1 4.377 5.426 4.377 5.426 grid_collocate_task_list 128 9.7 4.846 5.259 4.846 5.259 cp_fm_cholesky_decompose 22 10.9 4.586 4.599 4.586 4.599 potential_pw2rs 128 12.3 0.009 0.010 4.452 4.468 mp_sum_d 4470 12.1 3.773 4.455 3.773 4.455 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.357000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.818182, yerr=6.042549 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 845.664256E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57903. MP_Allreduce 11138 958. MP_Sync 87 MP_Alltoall 1983 4870156. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.096 191.228 191.229 qs_mol_dyn_low 1 2.0 0.003 0.004 190.356 190.370 qs_forces 11 3.9 0.004 0.005 190.257 190.258 qs_energies 11 4.9 0.003 0.016 183.538 183.553 scf_env_do_scf 11 5.9 0.002 0.012 166.925 166.935 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.997 134.000 velocity_verlet 10 3.0 0.008 0.016 120.316 120.318 dbcsr_multiply_generic 2527 12.6 0.192 0.198 98.001 99.223 qs_scf_new_mos 118 7.6 0.001 0.001 95.165 95.789 qs_scf_loop_do_ot 118 8.6 0.001 0.001 95.165 95.788 ot_scf_mini 118 9.6 0.004 0.004 90.296 91.023 multiply_cannon 2527 13.6 0.508 0.563 77.541 81.948 multiply_cannon_loop 2527 14.6 1.591 1.661 74.613 77.563 ot_mini 118 10.6 0.001 0.001 50.669 51.329 mp_waitall_1 216438 16.6 24.363 38.486 24.363 38.486 multiply_cannon_multrec 30324 15.6 21.064 25.833 31.739 36.894 rebuild_ks_matrix 129 8.3 0.001 0.001 32.395 33.223 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 32.394 33.222 init_scf_loop 11 6.9 0.001 0.003 32.827 32.829 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.162 29.925 qs_ot_get_derivative 118 11.6 0.001 0.002 28.385 29.098 multiply_cannon_metrocomm3 30324 15.6 0.097 0.103 15.931 28.876 prepare_preconditioner 11 7.9 0.000 0.000 28.511 28.572 make_preconditioner 11 8.9 0.000 0.001 28.511 28.572 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.218 27.754 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.291 23.411 apply_single 129 13.6 0.001 0.001 22.291 23.411 qs_ot_get_p 129 10.4 0.001 0.001 21.579 22.345 ot_diis_step 118 11.6 0.014 0.015 22.082 22.084 multiply_cannon_sync_h2d 30324 15.6 18.068 21.145 18.068 21.145 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.615 16.661 cp_fm_cholesky_invert 11 10.9 16.628 16.641 16.628 16.641 make_m2s 5054 13.6 0.090 0.095 14.322 15.540 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.376 15.377 make_images 5054 14.6 1.185 1.393 14.109 15.327 sum_up_and_integrate 129 10.3 0.002 0.004 14.083 14.114 integrate_v_rspace 129 11.3 0.003 0.004 14.022 14.057 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.469 13.501 calculate_rho_elec 129 8.7 0.088 0.104 13.469 13.500 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.199 12.238 cp_fm_diag_elpa_base 83 14.4 11.946 12.020 12.193 12.228 init_scf_run 11 5.9 0.000 0.001 11.816 11.817 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.815 11.817 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.169 11.672 multiply_cannon_metrocomm4 27797 15.6 0.105 0.119 3.941 11.041 dbcsr_mm_accdrv_process 62734 16.2 5.487 6.350 10.120 10.714 mp_irecv_dv 70031 16.3 3.735 10.626 3.735 10.626 make_images_data 5054 15.6 0.068 0.079 8.402 9.918 hybrid_alltoall_any 5240 16.5 0.356 1.549 7.133 9.033 pw_transfer 1559 11.6 0.085 0.094 8.644 8.703 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.419 8.483 wfi_extrapolate 11 7.9 0.001 0.001 8.353 8.353 density_rs2pw 129 9.7 0.006 0.007 7.111 7.763 fft_wrap_pw1pw2_140 527 13.2 1.225 1.242 7.456 7.540 grid_integrate_task_list 129 12.3 7.238 7.532 7.238 7.532 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.424 7.224 cp_fm_cholesky_decompose 22 10.9 6.905 6.977 6.905 6.977 calculate_dm_sparse 129 9.5 0.001 0.001 6.700 6.875 mp_sum_l 8010 12.9 4.359 6.630 4.359 6.630 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.080 6.090 fft3d_ps 1301 14.7 2.859 3.033 5.960 6.012 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.471 5.560 grid_collocate_task_list 129 9.7 5.049 5.492 5.049 5.492 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.152 5.354 mp_alltoall_d11v 2423 14.1 4.219 5.257 4.219 5.257 mp_allgather_i34 2527 14.6 1.431 4.622 1.431 4.622 potential_pw2rs 129 12.3 0.016 0.019 4.507 4.524 mp_sum_d 4499 12.1 2.733 4.197 2.733 4.197 dbcsr_complete_redistribute 395 12.7 0.772 0.876 3.158 4.001 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.229000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.727273, yerr=5.561081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444712984576 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 2.906046E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 939.151360E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+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 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925173050704 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58192. MP_Allreduce 11085 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.058 175.744 175.744 qs_mol_dyn_low 1 2.0 0.003 0.003 174.805 174.820 qs_forces 11 3.9 0.004 0.004 174.688 174.691 qs_energies 11 4.9 0.002 0.002 168.158 168.169 scf_env_do_scf 11 5.9 0.001 0.001 152.423 152.425 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.322 117.323 velocity_verlet 10 3.0 0.013 0.022 111.768 111.771 dbcsr_multiply_generic 2485 12.5 0.179 0.184 81.692 82.785 qs_scf_new_mos 116 7.6 0.001 0.001 80.548 80.854 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.547 80.853 ot_scf_mini 116 9.6 0.003 0.004 76.289 76.644 multiply_cannon 2485 13.5 0.507 0.531 61.941 66.789 multiply_cannon_loop 2485 14.5 1.125 1.181 58.841 61.492 ot_mini 116 10.6 0.001 0.001 42.354 42.694 init_scf_loop 11 6.9 0.000 0.000 35.001 35.002 mp_waitall_1 169034 16.6 24.478 33.409 24.478 33.409 prepare_preconditioner 11 7.9 0.000 0.000 31.005 31.062 make_preconditioner 11 8.9 0.000 0.000 31.005 31.062 rebuild_ks_matrix 127 8.3 0.001 0.001 30.005 30.492 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 30.004 30.492 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.657 30.067 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.033 27.477 multiply_cannon_multrec 19880 15.5 13.030 15.972 22.350 25.293 multiply_cannon_metrocomm3 19880 15.5 0.062 0.064 15.132 24.050 qs_ot_get_derivative 116 11.6 0.002 0.002 22.969 23.317 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.618 20.653 apply_single 127 13.6 0.001 0.001 19.618 20.653 qs_ot_get_p 127 10.4 0.001 0.001 19.335 19.736 ot_diis_step 116 11.6 0.018 0.018 19.278 19.279 make_m2s 4970 13.5 0.079 0.083 14.644 16.016 make_images 4970 14.5 1.147 1.239 14.412 15.773 qs_ot_p2m_diag 82 11.4 0.261 0.268 15.049 15.057 multiply_cannon_sync_h2d 19880 15.5 13.497 15.006 13.497 15.006 cp_fm_cholesky_invert 11 10.9 14.417 14.426 14.417 14.426 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.991 13.992 sum_up_and_integrate 127 10.3 0.002 0.003 13.805 13.831 integrate_v_rspace 127 11.3 0.003 0.004 13.746 13.775 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.434 13.473 calculate_rho_elec 127 8.7 0.129 0.143 13.433 13.472 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.811 10.829 cp_fm_diag_elpa_base 82 14.4 10.407 10.544 10.807 10.825 init_scf_run 11 5.9 0.000 0.001 10.723 10.724 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.723 10.723 make_images_data 4970 15.5 0.062 0.072 8.748 10.582 hybrid_alltoall_any 5155 16.4 0.445 2.018 7.626 9.912 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.948 9.211 multiply_cannon_metrocomm4 17395 15.5 0.066 0.076 3.458 9.208 dbcsr_mm_accdrv_process 41158 16.2 5.638 5.906 8.787 8.985 mp_irecv_dv 49801 16.2 3.331 8.957 3.331 8.957 pw_transfer 1535 11.6 0.084 0.100 8.663 8.765 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.441 8.552 grid_integrate_task_list 127 12.3 7.213 7.746 7.213 7.746 fft_wrap_pw1pw2_140 519 13.2 1.292 1.321 7.486 7.608 wfi_extrapolate 11 7.9 0.001 0.001 7.472 7.472 cp_fm_cholesky_decompose 22 10.9 7.341 7.358 7.341 7.358 cp_fm_upper_to_full 104 14.8 5.830 7.342 5.830 7.342 density_rs2pw 127 9.7 0.006 0.006 6.828 7.069 dbcsr_complete_redistribute 393 12.7 1.167 1.197 4.573 6.358 calculate_dm_sparse 127 9.5 0.001 0.001 5.915 6.021 fft3d_ps 1281 14.7 2.736 2.964 5.839 5.921 grid_collocate_task_list 127 9.7 5.117 5.619 5.117 5.619 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.457 5.463 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.660 5.425 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.412 5.195 mp_alltoall_d11v 2401 14.1 4.281 4.861 4.281 4.861 mp_allgather_i34 2485 14.5 1.598 4.831 1.598 4.831 mp_sum_l 7884 12.9 3.289 4.825 3.289 4.825 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.545 4.681 potential_pw2rs 127 12.3 0.021 0.023 4.321 4.333 transfer_fm_to_dbcsr 11 9.9 0.020 0.025 2.328 4.107 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.882 3.920 mp_alltoall_i22 712 14.1 1.957 3.909 1.957 3.909 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.724 3.725 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.744000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.727273, yerr=7.411182 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 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 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.157599E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922014800 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509627. 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 0.027 0.057 189.256 189.271 qs_mol_dyn_low 1 2.0 0.003 0.004 188.683 188.903 qs_forces 11 3.9 0.004 0.005 188.218 188.225 qs_energies 11 4.9 0.149 0.151 181.129 181.139 scf_env_do_scf 11 5.9 0.001 0.001 163.666 163.678 velocity_verlet 10 3.0 0.002 0.004 125.586 125.603 scf_env_do_scf_inner_loop 118 6.6 0.026 0.093 117.307 117.308 dbcsr_multiply_generic 2529 12.6 0.189 0.194 81.501 82.211 qs_scf_new_mos 118 7.6 0.001 0.001 80.846 81.192 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.846 81.191 ot_scf_mini 118 9.6 0.003 0.004 76.245 76.623 multiply_cannon 2529 13.6 0.557 0.583 56.392 60.146 multiply_cannon_loop 2529 14.6 1.850 1.942 52.735 54.730 init_scf_loop 11 6.9 0.000 0.000 46.238 46.239 ot_mini 118 10.6 0.001 0.001 43.332 43.704 prepare_preconditioner 11 7.9 0.000 0.000 41.968 41.989 make_preconditioner 11 8.9 0.000 0.000 41.968 41.989 make_full_inverse_cholesky 11 9.9 0.013 0.022 35.543 40.541 multiply_cannon_multrec 30348 15.6 13.649 18.878 26.728 31.697 rebuild_ks_matrix 129 8.3 0.001 0.001 29.364 29.739 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.364 29.739 mp_waitall_1 149172 16.7 17.445 27.175 17.445 27.175 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.516 26.850 qs_ot_get_derivative 118 11.6 0.002 0.002 23.578 23.954 make_m2s 5058 13.6 0.097 0.102 20.567 21.465 make_images 5058 14.6 1.982 2.262 20.259 21.155 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.158 19.676 apply_single 129 13.6 0.001 0.001 19.157 19.676 ot_diis_step 118 11.6 0.018 0.019 19.631 19.633 qs_ot_get_p 129 10.4 0.001 0.001 19.068 19.481 cp_fm_upper_to_full 106 14.8 11.446 16.844 11.446 16.844 cp_fm_cholesky_invert 11 10.9 15.942 15.951 15.942 15.951 multiply_cannon_metrocomm3 30348 15.6 0.050 0.053 6.408 14.996 qs_ot_p2m_diag 84 11.4 0.346 0.394 14.694 14.748 sum_up_and_integrate 129 10.3 0.002 0.003 13.976 14.000 integrate_v_rspace 129 11.3 0.003 0.004 13.915 13.941 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.755 13.797 calculate_rho_elec 129 8.7 0.174 0.190 13.755 13.796 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.267 13.268 dbcsr_mm_accdrv_process 62780 16.2 8.511 9.366 12.648 13.133 dbcsr_complete_redistribute 397 12.7 1.511 1.620 9.166 12.917 make_images_data 5058 15.6 0.067 0.075 11.058 12.729 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.791 11.515 hybrid_alltoall_any 5245 16.5 0.534 2.232 9.781 11.422 multiply_cannon_sync_h2d 30348 15.6 10.483 11.236 10.483 11.236 init_scf_run 11 5.9 0.000 0.001 11.009 11.010 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.009 11.010 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.935 10.185 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.047 10.064 transfer_fm_to_dbcsr 11 9.9 0.002 0.008 6.402 10.060 cp_fm_diag_elpa_base 84 14.4 9.092 9.420 10.041 10.056 mp_alltoall_i22 720 14.1 5.648 9.389 5.648 9.389 pw_transfer 1559 11.6 0.086 0.101 8.954 9.020 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.726 8.796 grid_integrate_task_list 129 12.3 7.589 7.954 7.589 7.954 fft_wrap_pw1pw2_140 527 13.2 1.456 1.484 7.771 7.847 wfi_extrapolate 11 7.9 0.001 0.001 7.660 7.660 cp_fm_cholesky_decompose 22 10.9 7.429 7.531 7.429 7.531 density_rs2pw 129 9.7 0.006 0.006 6.734 7.268 multiply_cannon_metrocomm4 25290 15.6 0.085 0.096 2.886 6.881 mp_irecv_dv 76751 16.2 2.728 6.605 2.728 6.605 calculate_dm_sparse 129 9.5 0.001 0.001 6.491 6.601 fft3d_ps 1301 14.7 2.861 2.915 5.886 5.935 grid_collocate_task_list 129 9.7 5.327 5.693 5.327 5.693 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.541 5.588 mp_alltoall_d11v 2429 14.1 5.007 5.337 5.007 5.337 qs_energies_init_hamiltonians 11 5.9 0.038 0.039 4.795 4.795 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.551 4.689 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.416 4.526 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.293 4.359 potential_pw2rs 129 12.3 0.023 0.024 4.177 4.190 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.271000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1087.181818, yerr=18.324441 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.533350E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58273. MP_Allreduce 11070 1167. MP_Sync 86 MP_Alltoall 1700 18828160. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.032 169.119 169.120 qs_mol_dyn_low 1 2.0 0.003 0.004 168.719 168.736 qs_forces 11 3.9 0.004 0.005 168.602 168.604 qs_energies 11 4.9 0.025 0.061 161.234 161.244 scf_env_do_scf 11 5.9 0.001 0.001 143.343 143.357 velocity_verlet 10 3.0 0.011 0.017 110.342 110.346 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 107.730 107.731 dbcsr_multiply_generic 2485 12.5 0.180 0.192 71.912 72.239 qs_scf_new_mos 116 7.6 0.001 0.001 71.453 71.530 qs_scf_loop_do_ot 116 8.6 0.001 0.001 71.452 71.529 ot_scf_mini 116 9.6 0.003 0.004 67.025 67.093 multiply_cannon 2485 13.5 0.558 0.601 53.335 56.675 multiply_cannon_loop 2485 14.5 0.801 0.837 50.328 50.984 ot_mini 116 10.6 0.001 0.001 37.457 37.523 init_scf_loop 11 6.9 0.000 0.000 35.461 35.464 prepare_preconditioner 11 7.9 0.000 0.000 31.606 31.627 make_preconditioner 11 8.9 0.000 0.000 31.605 31.627 mp_waitall_1 124680 16.7 24.407 30.657 24.407 30.657 make_full_inverse_cholesky 11 9.9 0.017 0.025 29.504 29.776 rebuild_ks_matrix 127 8.3 0.001 0.001 28.731 28.843 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.731 28.842 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.173 26.273 multiply_cannon_multrec 9940 15.5 10.437 14.755 18.338 21.422 qs_ot_get_derivative 116 11.6 0.001 0.002 20.671 20.741 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.372 19.625 cp_fm_cholesky_invert 11 10.9 18.024 18.029 18.024 18.029 qs_ot_get_p 127 10.4 0.001 0.001 16.934 17.009 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.843 16.943 apply_single 127 13.6 0.001 0.001 16.843 16.943 ot_diis_step 116 11.6 0.019 0.020 16.717 16.718 make_m2s 4970 13.5 0.065 0.070 14.722 15.656 make_images 4970 14.5 2.163 2.584 14.417 15.343 sum_up_and_integrate 127 10.3 0.002 0.002 13.948 13.995 integrate_v_rspace 127 11.3 0.004 0.004 13.889 13.937 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.862 13.893 calculate_rho_elec 127 8.7 0.254 0.265 13.861 13.892 qs_ot_p2m_diag 82 11.4 0.490 0.499 13.266 13.282 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.111 12.112 multiply_cannon_sync_h2d 9940 15.5 10.803 11.121 10.803 11.121 init_scf_run 11 5.9 0.000 0.001 11.010 11.010 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.010 11.010 hybrid_alltoall_any 5155 16.4 0.837 3.764 8.292 9.844 make_images_data 4970 15.5 0.056 0.065 8.479 9.754 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.275 9.287 cp_fm_diag_elpa_base 82 14.4 9.037 9.113 9.269 9.280 pw_transfer 1535 11.6 0.084 0.093 9.194 9.223 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.973 9.009 dbcsr_mm_accdrv_process 20590 16.1 3.661 4.905 7.552 8.322 grid_integrate_task_list 127 12.3 7.714 8.121 7.714 8.121 cp_fm_cholesky_decompose 22 10.9 7.913 8.025 7.913 8.025 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.952 8.006 fft_wrap_pw1pw2_140 519 13.2 1.791 1.831 7.957 7.996 wfi_extrapolate 11 7.9 0.001 0.001 7.471 7.471 multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 4.322 7.129 density_rs2pw 127 9.7 0.005 0.006 6.613 6.937 calculate_dm_sparse 127 9.5 0.001 0.001 6.205 6.274 fft3d_ps 1281 14.7 2.744 2.817 5.726 5.773 grid_collocate_task_list 127 9.7 5.529 5.766 5.529 5.766 dbcsr_complete_redistribute 393 12.7 2.112 2.165 5.218 5.623 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.268 5.308 qs_energies_init_hamiltonians 11 5.9 0.012 0.017 5.239 5.240 mp_alltoall_d11v 2401 14.1 4.591 5.178 4.591 5.178 mp_allgather_i34 2485 14.5 1.180 4.632 1.180 4.632 potential_pw2rs 127 12.3 0.026 0.028 4.186 4.194 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.135 4.192 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.579 3.857 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.393 3.754 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.608 3.685 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.717 3.683 mp_irecv_dv 28618 15.9 1.679 3.614 1.679 3.614 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.566 3.592 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.427 3.500 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.460 3.470 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.120000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1440.000000, yerr=28.239238 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410020794368 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957875093504 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963540389888 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714619674624 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444697722880 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019185291264 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019185291264 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624869085184 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.815908E+12 0.0% 0.0% 100.0% flops max/rank 11.608822E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705793568 0.0% 0.0% 100.0% number of processed stacks 1951120 0.0% 0.0% 100.0% average stack size 0.0 0.0 3436.9 marketing flops 143.527070E+12 ------------------------------------------------------------------------------- # multiplications 2494 max memory usage/rank 3.196068E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99760 MPI messages size (bytes): total size 1.127724E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.304370E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45128 35047604224 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108641296 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3956 59799. MP_Allreduce 10967 1506. MP_Sync 87 MP_Alltoall 1700 36954490. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.059 288.968 288.975 qs_mol_dyn_low 1 2.0 0.003 0.003 288.366 288.394 qs_forces 11 3.9 0.005 0.005 288.237 288.242 qs_energies 11 4.9 0.003 0.003 279.408 279.415 scf_env_do_scf 11 5.9 0.001 0.001 256.790 256.796 velocity_verlet 10 3.0 0.002 0.002 208.766 208.778 scf_env_do_scf_inner_loop 116 6.6 0.004 0.010 132.450 132.451 init_scf_loop 11 6.9 0.000 0.000 124.066 124.068 prepare_preconditioner 11 7.9 0.000 0.000 119.285 119.303 make_preconditioner 11 8.9 0.000 0.000 119.285 119.303 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.623 116.427 qs_scf_new_mos 116 7.6 0.001 0.001 89.559 89.646 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.558 89.645 ot_scf_mini 116 9.6 0.004 0.004 84.710 84.759 dbcsr_multiply_generic 2494 12.5 0.212 0.224 81.948 82.376 cp_fm_upper_to_full 105 14.8 53.193 75.755 53.193 75.755 multiply_cannon 2494 13.5 0.684 0.725 59.411 60.362 multiply_cannon_loop 2494 14.5 1.034 1.047 55.434 56.695 ot_mini 116 10.6 0.001 0.001 44.608 44.661 dbcsr_complete_redistribute 395 12.7 3.981 4.033 29.625 42.445 copy_fm_to_dbcsr 209 11.7 0.001 0.001 26.099 38.933 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.619 36.326 mp_alltoall_i22 714 14.1 21.377 34.343 21.377 34.343 rebuild_ks_matrix 127 8.3 0.001 0.001 33.565 33.599 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.565 33.599 cp_fm_cholesky_invert 11 10.9 33.364 33.370 33.364 33.370 mp_waitall_1 103128 16.8 27.805 31.749 27.805 31.749 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.126 31.157 qs_ot_get_p 127 10.4 0.001 0.001 25.158 25.246 qs_ot_get_derivative 116 11.6 0.002 0.002 25.099 25.151 qs_ot_p2m_diag 83 11.4 0.879 0.885 21.192 21.222 multiply_cannon_metrocomm3 9976 15.5 0.025 0.027 19.147 20.479 ot_diis_step 116 11.6 0.022 0.022 19.478 19.478 make_m2s 4988 13.5 0.077 0.080 17.999 19.434 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.394 19.398 make_images 4988 14.5 3.054 3.259 17.519 18.957 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.837 18.939 apply_single 127 13.6 0.001 0.001 18.837 18.938 multiply_cannon_multrec 9976 15.5 10.403 12.338 18.303 18.393 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.268 16.288 calculate_rho_elec 127 8.7 0.477 0.478 16.267 16.288 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.197 16.198 cp_fm_diag_elpa_base 83 14.4 11.815 13.375 16.193 16.194 sum_up_and_integrate 127 10.3 0.002 0.002 15.887 15.976 integrate_v_rspace 127 11.3 0.005 0.005 15.825 15.914 multiply_cannon_sync_h2d 9976 15.5 14.213 14.230 14.213 14.230 init_scf_run 11 5.9 0.000 0.001 12.270 12.271 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.270 12.271 hybrid_alltoall_any 5174 16.4 1.301 3.038 10.150 12.204 make_images_data 4988 15.5 0.065 0.071 9.952 12.057 pw_transfer 1535 11.6 0.094 0.095 11.217 11.228 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 10.981 10.990 fft_wrap_pw1pw2_140 519 13.2 3.030 3.099 9.794 9.799 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.700 9.741 dbcsr_mm_accdrv_process 20626 16.0 4.344 6.315 7.651 9.698 wfi_extrapolate 11 7.9 0.001 0.001 8.981 8.981 cp_fm_cholesky_decompose 22 10.9 8.933 8.949 8.933 8.949 grid_integrate_task_list 127 12.3 8.502 8.695 8.502 8.695 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.192 8.193 density_rs2pw 127 9.7 0.005 0.006 7.385 7.439 mp_alltoall_d11v 2407 14.1 6.821 6.959 6.821 6.959 calculate_dm_sparse 127 9.5 0.001 0.001 6.708 6.786 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.413 6.461 grid_collocate_task_list 127 9.7 6.371 6.448 6.371 6.448 fft3d_ps 1281 14.7 2.835 2.863 6.256 6.306 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.199 6.269 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.975000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2882.818182, yerr=160.021486 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 1.259979E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. 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 0.017 0.049 85.309 85.310 qs_energies 1 2.0 0.000 0.001 84.782 84.803 ls_scf 1 3.0 0.005 0.039 83.874 83.887 dbcsr_multiply_generic 111 6.7 0.014 0.016 72.422 72.587 multiply_cannon 111 7.7 0.027 0.078 55.743 57.126 multiply_cannon_loop 111 8.7 0.226 0.239 52.352 54.020 ls_scf_main 1 4.0 0.000 0.002 52.262 52.266 density_matrix_trs4 2 5.0 0.002 0.003 46.678 46.753 ls_scf_init_scf 1 4.0 0.000 0.001 28.568 28.570 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.432 27.482 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.241 25.317 mp_waitall_1 11031 10.9 22.132 25.216 22.132 25.216 multiply_cannon_multrec 2664 9.7 8.169 9.032 15.541 17.443 multiply_cannon_sync_h2d 2664 9.7 13.760 16.394 13.760 16.394 make_m2s 222 7.7 0.009 0.011 13.071 13.539 make_images 222 8.7 0.098 0.108 13.048 13.521 multiply_cannon_metrocomm1 2664 9.7 0.010 0.010 9.469 12.536 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.378 8.252 make_images_data 222 9.7 0.004 0.005 7.622 8.185 hybrid_alltoall_any 227 10.6 0.216 1.853 6.533 8.052 dbcsr_mm_accdrv_process 4760 10.4 0.584 0.691 6.991 7.971 dbcsr_mm_accdrv_process_sort 4760 11.4 6.207 7.113 6.207 7.113 calculate_norms 4752 9.8 5.515 6.189 5.515 6.189 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.063 5.196 mp_sum_l 887 5.1 3.089 4.547 3.089 4.547 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.035 3.795 make_images_sizes 222 9.7 0.000 0.000 0.774 3.782 mp_alltoall_i44 222 10.7 0.774 3.782 0.774 3.782 mp_irecv_dv 6231 10.9 2.019 3.771 2.019 3.771 arnoldi_extremal 4 6.8 0.000 0.000 3.545 3.629 arnoldi_normal_ev 4 7.8 0.234 0.378 3.545 3.629 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.264 3.480 build_subspace 16 8.4 0.009 0.012 3.101 3.103 ls_scf_post 1 4.0 0.000 0.001 3.038 3.053 ls_scf_store_result 1 5.0 0.000 0.000 2.851 2.899 dbcsr_special_finalize 555 9.7 0.005 0.006 2.322 2.809 dbcsr_merge_single_wm 555 10.7 0.452 0.586 2.313 2.799 make_images_pack 222 9.7 2.206 2.584 2.208 2.586 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.311 2.550 dbcsr_sort_data 658 11.4 2.118 2.538 2.118 2.538 dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.455 2.067 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.308 2.381 buffer_matrices_ensure_size 222 8.7 1.746 2.057 1.746 2.057 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.765 1.766 rebuild_ks_matrix 3 7.3 0.000 0.000 1.755 1.757 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.755 1.757 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.310000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 2.162135E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. 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 0.064 0.111 92.853 92.853 qs_energies 1 2.0 0.000 0.000 92.301 92.305 ls_scf 1 3.0 0.000 0.000 90.888 90.892 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.928 77.289 multiply_cannon 111 7.7 0.028 0.041 53.619 57.615 ls_scf_main 1 4.0 0.000 0.000 57.326 57.329 multiply_cannon_loop 111 8.7 0.135 0.146 50.696 55.002 density_matrix_trs4 2 5.0 0.002 0.003 51.645 51.865 mp_waitall_1 9105 10.9 22.314 32.386 22.314 32.386 ls_scf_init_scf 1 4.0 0.000 0.000 29.843 29.845 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.678 28.760 multiply_cannon_multrec 1332 9.7 13.349 16.885 22.621 27.217 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.266 26.278 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 12.043 22.050 make_m2s 222 7.7 0.006 0.007 15.763 16.414 make_images 222 8.7 1.369 1.692 15.733 16.385 make_images_data 222 9.7 0.004 0.005 9.447 10.465 dbcsr_mm_accdrv_process 4041 10.4 0.364 0.547 8.863 10.454 hybrid_alltoall_any 227 10.6 0.540 2.544 8.697 10.287 dbcsr_mm_accdrv_process_sort 4041 11.4 8.380 9.908 8.380 9.908 mp_sum_l 887 5.1 6.078 9.012 6.078 9.012 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.207 7.726 mp_irecv_dv 3311 11.0 3.187 7.675 3.187 7.675 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.777 7.330 calculate_norms 2376 9.8 6.031 6.750 6.031 6.750 multiply_cannon_sync_h2d 1332 9.7 4.830 6.181 4.830 6.181 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.917 5.135 arnoldi_extremal 4 6.8 0.000 0.000 4.716 4.735 arnoldi_normal_ev 4 7.8 0.003 0.009 4.716 4.735 build_subspace 16 8.4 0.014 0.021 4.464 4.466 ls_scf_post 1 4.0 0.000 0.000 3.718 3.722 ls_scf_store_result 1 5.0 0.000 0.000 3.401 3.542 mp_allgather_i34 111 8.7 0.916 3.395 0.916 3.395 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.153 3.385 dbcsr_matrix_vector_mult_local 304 10.0 2.749 3.234 2.751 3.236 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.469 3.138 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.619 2.709 dbcsr_data_new 4174 10.1 2.109 2.387 2.109 2.387 make_images_pack 222 9.7 1.819 2.128 1.822 2.130 dbcsr_sort_data 436 11.2 1.822 2.047 1.822 2.047 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.859 1.861 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.853000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 2.884362E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. 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 0.026 0.042 94.252 94.253 qs_energies 1 2.0 0.000 0.000 93.567 93.571 ls_scf 1 3.0 0.000 0.000 91.526 91.529 dbcsr_multiply_generic 111 6.7 0.016 0.019 75.897 76.189 ls_scf_main 1 4.0 0.000 0.000 56.863 56.868 multiply_cannon 111 7.7 0.032 0.068 52.217 56.332 multiply_cannon_loop 111 8.7 0.117 0.128 49.441 53.574 density_matrix_trs4 2 5.0 0.002 0.003 50.846 50.985 mp_waitall_1 7281 11.0 23.734 33.080 23.734 33.080 ls_scf_init_scf 1 4.0 0.000 0.000 31.012 31.015 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.680 29.771 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.153 27.168 multiply_cannon_multrec 888 9.7 12.705 15.325 21.272 24.474 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.920 22.762 make_m2s 222 7.7 0.006 0.007 16.506 17.258 make_images 222 8.7 1.583 1.858 16.468 17.218 make_images_data 222 9.7 0.004 0.004 9.588 10.768 hybrid_alltoall_any 227 10.6 0.641 2.948 9.132 10.447 dbcsr_mm_accdrv_process 3754 10.4 0.342 0.814 8.098 9.300 mp_sum_l 887 5.1 5.455 8.873 5.455 8.873 dbcsr_mm_accdrv_process_sort 3754 11.4 7.639 8.803 7.639 8.803 multiply_cannon_sync_h2d 888 9.7 6.097 7.549 6.097 7.549 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.363 7.324 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.872 7.176 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.453 7.158 mp_irecv_dv 2335 11.1 2.437 7.108 2.437 7.108 arnoldi_extremal 4 6.8 0.000 0.000 5.065 5.083 arnoldi_normal_ev 4 7.8 0.001 0.005 5.065 5.083 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.760 4.964 calculate_norms 1584 9.8 4.346 4.775 4.346 4.775 build_subspace 16 8.4 0.014 0.020 4.763 4.769 mp_allgather_i34 111 8.7 0.888 3.808 0.888 3.808 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.439 3.760 ls_scf_post 1 4.0 0.000 0.000 3.650 3.654 dbcsr_matrix_vector_mult_local 304 10.0 3.036 3.603 3.038 3.605 ls_scf_store_result 1 5.0 0.000 0.000 3.390 3.473 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.918 2.989 dbcsr_data_new 4116 9.9 2.112 2.450 2.112 2.450 make_images_sizes 222 9.7 0.000 0.000 1.096 2.346 mp_alltoall_i44 222 10.7 1.095 2.346 1.095 2.346 dbcsr_sort_data 325 11.1 1.876 2.133 1.876 2.133 qs_energies_init_hamiltonians 1 3.0 0.072 0.076 2.033 2.033 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.029 2.032 rebuild_ks_matrix 3 7.3 0.000 0.000 2.012 2.014 qs_ks_build_kohn_sham_matrix 3 8.3 0.136 0.138 2.012 2.014 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.253000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2245.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 3.332628E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.056 101.476 101.477 qs_energies 1 2.0 0.003 0.022 100.687 100.739 ls_scf 1 3.0 0.000 0.001 98.827 98.863 dbcsr_multiply_generic 111 6.7 0.017 0.023 81.400 81.692 ls_scf_main 1 4.0 0.003 0.023 62.419 62.420 multiply_cannon 111 7.7 0.037 0.063 52.955 56.833 density_matrix_trs4 2 5.0 0.004 0.027 56.260 56.412 multiply_cannon_loop 111 8.7 0.152 0.169 47.947 51.287 ls_scf_init_scf 1 4.0 0.000 0.001 33.117 33.119 mp_waitall_1 6369 11.0 24.965 32.140 24.965 32.140 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.677 31.747 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.009 28.960 28.979 multiply_cannon_multrec 1332 9.7 14.263 17.306 22.173 24.859 make_m2s 222 7.7 0.007 0.008 22.132 23.477 make_images 222 8.7 3.152 3.607 22.082 23.428 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.939 19.450 make_images_data 222 9.7 0.004 0.005 12.763 14.386 hybrid_alltoall_any 227 10.6 0.797 3.774 12.114 13.880 dbcsr_mm_accdrv_process 3641 10.4 0.285 0.477 7.522 9.050 dbcsr_mm_accdrv_process_sort 3641 11.4 7.083 8.554 7.083 8.554 mp_sum_l 887 5.1 4.743 7.785 4.743 7.785 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.727 6.395 multiply_cannon_sync_h2d 1332 9.7 5.391 6.047 5.391 6.047 arnoldi_extremal 4 6.8 0.000 0.000 5.946 5.963 arnoldi_normal_ev 4 7.8 0.002 0.009 5.946 5.963 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.081 5.960 mp_irecv_dv 3229 10.9 2.057 5.882 2.057 5.882 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 3.091 5.646 build_subspace 16 8.4 0.014 0.021 5.573 5.582 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.782 4.955 calculate_norms 2376 9.8 4.168 4.485 4.168 4.485 mp_allgather_i34 111 8.7 2.109 4.387 2.109 4.387 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 4.008 4.340 dbcsr_matrix_vector_mult_local 304 10.0 3.211 3.719 3.213 3.721 dbcsr_sort_data 658 11.4 3.086 3.353 3.086 3.353 ls_scf_post 1 4.0 0.003 0.026 3.291 3.325 dbcsr_special_finalize 555 9.7 0.006 0.007 2.841 3.075 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.017 3.067 dbcsr_merge_single_wm 555 10.7 0.542 0.663 2.833 3.067 ls_scf_store_result 1 5.0 0.000 0.000 2.974 3.052 dbcsr_data_release 10477 10.7 1.607 2.441 1.607 2.441 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.043 2.044 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=101.477000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2709.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 4.751499E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. 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 0.115 0.122 92.908 92.909 qs_energies 1 2.0 0.000 0.000 92.024 92.030 ls_scf 1 3.0 0.000 0.000 90.089 90.094 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.643 71.906 ls_scf_main 1 4.0 0.000 0.000 57.171 57.171 multiply_cannon 111 7.7 0.076 0.167 53.132 56.212 multiply_cannon_loop 111 8.7 0.088 0.093 50.519 52.068 density_matrix_trs4 2 5.0 0.002 0.003 50.207 50.271 ls_scf_init_scf 1 4.0 0.000 0.000 29.496 29.497 mp_waitall_1 5436 11.0 25.003 29.348 25.003 29.348 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.261 28.291 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.027 26.043 multiply_cannon_multrec 444 9.7 13.707 16.258 20.831 22.301 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.976 15.745 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.412 14.732 make_m2s 222 7.7 0.005 0.005 13.627 14.584 make_images 222 8.7 2.041 2.478 13.560 14.516 hybrid_alltoall_any 227 10.6 0.801 3.820 8.239 9.883 make_images_data 222 9.7 0.003 0.004 8.432 9.867 multiply_cannon_sync_h2d 444 9.7 6.740 8.158 6.740 8.158 dbcsr_mm_accdrv_process 3003 10.4 0.420 0.553 6.812 7.956 dbcsr_mm_accdrv_process_sort 3003 11.4 6.392 7.462 6.392 7.462 arnoldi_extremal 4 6.8 0.000 0.000 5.890 5.905 arnoldi_normal_ev 4 7.8 0.002 0.005 5.890 5.905 build_subspace 16 8.4 0.015 0.020 5.491 5.500 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.591 4.829 mp_sum_l 887 5.1 2.878 4.502 2.878 4.502 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.216 4.415 dbcsr_matrix_vector_mult_local 304 10.0 3.741 4.209 3.743 4.211 mp_allgather_i34 111 8.7 1.197 3.826 1.197 3.826 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.577 3.751 calculate_norms 792 9.8 3.615 3.709 3.615 3.709 mp_irecv_dv 1241 11.2 1.561 3.708 1.561 3.708 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.501 3.580 ls_scf_post 1 4.0 0.000 0.000 3.422 3.428 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.999 3.404 make_images_sizes 222 9.7 0.000 0.000 0.812 3.254 mp_alltoall_i44 222 10.7 0.812 3.254 0.812 3.254 ls_scf_store_result 1 5.0 0.000 0.000 3.215 3.244 dbcsr_finalize 304 7.8 0.061 0.077 2.196 2.275 dbcsr_data_new 4608 9.7 1.788 2.236 1.788 2.236 dbcsr_merge_all 275 8.9 0.478 0.521 2.052 2.109 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.004 2.005 rebuild_ks_matrix 3 7.3 0.000 0.000 1.972 1.973 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.972 1.973 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.919 1.919 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.909000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3744.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_performance_tests/26/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 30.358840E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 339931 0.0% 0.0% 100.0% average stack size 0.0 0.0 28341.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 8.849891E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. 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 0.077 0.089 108.657 108.658 qs_energies 1 2.0 0.000 0.000 107.275 107.279 ls_scf 1 3.0 0.000 0.000 104.307 104.311 dbcsr_multiply_generic 111 6.7 0.024 0.027 77.913 78.069 ls_scf_main 1 4.0 0.000 0.000 63.316 63.317 density_matrix_trs4 2 5.0 0.002 0.003 54.380 54.439 multiply_cannon 111 7.7 0.141 0.247 51.951 53.905 multiply_cannon_loop 111 8.7 0.097 0.098 48.946 49.547 ls_scf_init_scf 1 4.0 0.000 0.000 37.208 37.209 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.650 35.669 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 32.962 32.972 mp_waitall_1 4527 11.1 21.801 25.061 21.801 25.061 make_m2s 222 7.7 0.005 0.005 22.297 23.366 make_images 222 8.7 3.584 3.897 22.190 23.257 multiply_cannon_multrec 444 9.7 17.844 18.512 22.480 23.199 hybrid_alltoall_any 227 10.6 1.656 3.614 12.522 15.240 make_images_data 222 9.7 0.003 0.004 12.710 14.831 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.512 13.956 multiply_cannon_sync_h2d 444 9.7 8.785 8.836 8.785 8.836 arnoldi_extremal 4 6.8 0.000 0.000 7.500 7.512 arnoldi_normal_ev 4 7.8 0.003 0.009 7.500 7.512 build_subspace 16 8.4 0.026 0.036 6.949 6.961 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.573 5.728 dbcsr_matrix_vector_mult_local 304 10.0 5.133 5.435 5.135 5.438 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.072 5.166 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.851 5.093 dbcsr_mm_accdrv_process 1814 10.4 0.291 0.359 4.449 4.580 compute_matrix_preconditioner 1 6.0 0.002 0.002 4.404 4.410 dbcsr_mm_accdrv_process_sort 1814 11.4 4.113 4.250 4.113 4.250 acc_transpose_blocks 444 9.7 0.003 0.003 3.466 3.935 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 3.384 3.850 jit_kernel_transpose 1 13.0 3.378 3.845 3.378 3.845 ls_scf_post 1 4.0 0.000 0.000 3.783 3.789 make_images_sizes 222 9.7 0.000 0.000 1.447 3.554 mp_alltoall_i44 222 10.7 1.446 3.554 1.446 3.554 ls_scf_store_result 1 5.0 0.000 0.000 3.503 3.544 mp_allgather_i34 111 8.7 1.122 3.500 1.122 3.500 calculate_norms 792 9.8 3.237 3.273 3.237 3.273 dbcsr_finalize 304 7.8 0.082 0.090 3.072 3.173 dbcsr_merge_all 275 8.9 0.884 0.915 2.857 2.953 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.937 2.937 dbcsr_complete_redistribute 5 7.6 1.428 1.470 2.730 2.846 matrix_ls_to_qs 2 6.0 0.000 0.000 2.399 2.527 dbcsr_sort_data 325 11.1 2.439 2.512 2.439 2.512 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.394 2.396 rebuild_ks_matrix 3 7.3 0.000 0.000 2.328 2.330 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.005 2.328 2.330 dbcsr_data_new 6591 9.6 1.855 2.328 1.855 2.328 dbcsr_new_transposed 4 7.5 0.241 0.250 2.285 2.308 dbcsr_frobenius_norm 74 6.6 2.056 2.134 2.199 2.224 dbcsr_add_d 103 6.2 0.000 0.000 2.123 2.202 dbcsr_add_anytype 103 7.2 0.858 0.890 2.123 2.202 dbcsr_data_release 12724 10.6 1.978 2.185 1.978 2.185 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.658000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7057.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d_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 593.154048E+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 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4807347. 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 0.026 0.059 229.667 229.687 qs_mol_dyn_low 1 2.0 0.003 0.019 228.705 228.735 qs_forces 5 3.8 0.010 0.391 228.580 228.588 qs_energies 5 4.8 0.002 0.020 225.251 225.271 scf_env_do_scf 5 5.8 0.000 0.009 209.978 209.998 scf_env_do_scf_inner_loop 105 6.6 0.002 0.011 183.028 183.044 qs_scf_new_mos 105 7.6 0.001 0.001 142.748 142.909 qs_scf_loop_do_ot 105 8.6 0.001 0.001 142.747 142.909 dbcsr_multiply_generic 1445 12.2 0.126 0.134 133.734 134.126 ot_scf_mini 105 9.6 0.003 0.004 132.846 132.966 multiply_cannon 1445 13.2 0.276 0.290 114.906 117.101 multiply_cannon_loop 1445 14.2 2.856 3.017 113.139 114.253 velocity_verlet 4 3.0 0.003 0.014 106.197 106.206 ot_mini 105 10.6 0.001 0.001 60.058 60.165 multiply_cannon_multrec 69360 15.2 29.663 34.742 39.812 45.244 qs_ot_get_p 112 10.4 0.001 0.002 42.922 43.190 mp_waitall_1 488190 16.1 34.688 41.763 34.688 41.763 qs_ot_get_derivative 55 11.6 0.001 0.001 38.180 38.310 multiply_cannon_sync_h2d 69360 15.2 29.145 33.305 29.145 33.305 multiply_cannon_metrocomm3 69360 15.2 0.200 0.211 25.604 33.147 qs_ot_p2m_diag 40 11.0 0.020 0.031 31.924 32.006 rebuild_ks_matrix 110 8.4 0.000 0.000 29.108 29.271 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.016 29.107 29.271 cp_dbcsr_syevd 40 12.0 0.002 0.002 28.693 28.696 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.798 26.947 init_scf_loop 7 6.6 0.001 0.043 26.916 26.919 cp_fm_syevd 40 13.0 0.000 0.000 23.503 23.653 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.099 23.326 apply_single 62 13.6 0.000 0.000 23.099 23.326 prepare_preconditioner 7 7.6 0.000 0.001 22.018 22.052 make_preconditioner 7 8.6 0.000 0.002 22.018 22.052 ot_new_cg_direction 55 11.6 0.001 0.001 21.095 21.098 cp_fm_redistribute_end 40 14.0 9.402 18.757 9.407 18.759 cp_fm_syevd_base 40 14.0 9.344 18.702 9.344 18.702 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.872 17.270 calculate_rho_elec 110 8.6 0.030 0.032 16.872 17.270 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.791 14.857 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.649 14.813 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.625 13.750 mp_sum_l 4764 12.2 11.911 12.758 11.911 12.758 init_scf_run 5 5.8 0.000 0.001 12.451 12.452 scf_env_initial_rho_setup 5 6.8 0.000 0.001 12.451 12.452 pw_transfer 1645 12.4 0.080 0.103 11.769 12.013 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 11.630 11.878 density_rs2pw 110 9.6 0.005 0.007 11.143 11.739 calculate_dm_sparse 110 9.5 0.000 0.001 11.570 11.729 dbcsr_mm_accdrv_process 154766 15.8 6.220 6.449 10.017 11.066 qs_vxc_create 110 10.4 0.002 0.004 10.521 10.571 fft_wrap_pw1pw2_240 915 15.0 1.143 1.242 10.244 10.467 cp_fm_cholesky_invert 7 10.6 10.339 10.349 10.339 10.349 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.265 10.332 check_diag 80 13.5 8.598 8.892 9.517 9.685 fft3d_pb 915 16.0 2.394 2.677 8.445 8.741 sum_up_and_integrate 60 10.3 0.001 0.002 8.557 8.569 acc_transpose_blocks 69360 15.2 0.353 0.369 8.109 8.568 integrate_v_rspace 60 11.3 0.002 0.003 8.540 8.552 transfer_rs2pw 445 10.6 0.007 0.009 7.868 8.486 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 7.963 7.979 calculate_first_density_matrix 1 7.0 0.000 0.003 7.639 7.651 xc_rho_set_and_dset_create 110 12.4 0.077 0.099 7.357 7.613 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.476 7.539 xc_vxc_pw_create 60 11.3 0.039 0.050 7.021 7.070 make_m2s 2890 13.2 0.078 0.087 6.426 7.067 make_full_single_inverse 7 9.6 0.001 0.001 6.953 6.988 make_images 2890 14.2 0.240 0.260 6.320 6.961 multiply_cannon_metrocomm1 69360 15.2 0.096 0.102 4.512 6.946 xc_pw_derive 510 13.4 0.005 0.007 6.260 6.342 mp_alltoall_z22v 2340 17.7 5.478 5.736 5.478 5.736 acc_transpose_blocks_kernels 69360 16.2 0.846 0.896 5.353 5.684 mp_waitany 7680 13.5 4.473 5.372 4.473 5.372 multiply_cannon_metrocomm4 67915 15.2 0.184 0.202 2.021 4.842 potential_pw2rs 60 12.3 0.003 0.003 4.790 4.815 jit_kernel_transpose 5 15.0 4.506 4.811 4.506 4.811 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=229.687000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 7c90856a675bdfbc0d30dfa5c6a14958c10a4a2d Summary: empty Status: OK