=== 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: a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (31.05.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/01 job id: 47313028 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/02 job id: 47313029 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/03 job id: 47313033 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/04 job id: 47313034 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/05 job id: 47313036 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/06 job id: 47313039 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/07 job id: 47313040 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/08 job id: 47313041 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/09 job id: 47313045 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/10 job id: 47313060 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/11 job id: 47313070 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/12 job id: 47313077 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/13 job id: 47313087 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/14 job id: 47313100 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/15 job id: 47313120 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/16 job id: 47313140 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/17 job id: 47313147 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/18 job id: 47313155 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/19 job id: 47313157 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/20 job id: 47313158 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/21 job id: 47313160 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/22 job id: 47313161 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/23 job id: 47313165 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/24 job id: 47313166 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/25 job id: 47313170 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/26 job id: 47313174 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/27 job id: 47313175 --- 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 0.022 0.036 133.377 133.378 farming_run 1 2.0 132.873 132.875 133.348 133.352 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.469792E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 114.668 114.668 qs_energies 1 2.0 0.000 0.000 114.463 114.464 mp2_main 1 3.0 0.000 0.000 112.305 112.306 mp2_gpw_main 1 4.0 0.019 0.025 111.226 111.228 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.299 92.696 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.006 54.913 55.310 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.166 41.361 46.544 get_2c_integrals 1 6.0 0.008 0.009 36.569 37.215 integrate_v_rspace 273 8.0 0.431 0.445 24.753 29.721 pw_transfer 6555 10.6 0.375 0.397 27.362 27.946 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.033 26.542 grid_integrate_task_list 273 9.0 20.571 26.015 20.571 26.015 fft_wrap_pw1pw2_100 2178 12.4 1.175 1.327 23.556 24.068 compute_2c_integrals 1 7.0 0.002 0.002 19.455 19.456 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.826 19.097 mp2_eri_2c_integrate_gpw 1 9.0 2.391 2.440 18.823 19.093 rpa_ri_compute_en 1 5.0 0.019 0.021 18.818 19.038 cp_fm_cholesky_decompose 12 8.2 17.094 17.743 17.094 17.743 cholesky_decomp 1 7.0 0.000 0.000 15.958 16.601 fft3d_s 5443 13.4 16.172 16.556 16.193 16.577 ao_to_mo_and_store_B_mult_1 272 7.0 10.719 15.303 10.719 15.303 calculate_wavefunction 272 8.0 5.407 5.565 12.532 13.146 rpa_num_int 1 6.0 0.000 0.000 10.688 10.697 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.667 10.692 calc_mat_Q 8 8.0 0.000 0.000 9.489 9.580 contract_S_to_Q 8 9.0 0.000 0.000 8.909 9.001 parallel_gemm_fm 14 9.1 0.000 0.000 8.491 8.610 parallel_gemm_fm_cosma 14 10.1 8.491 8.610 8.491 8.610 calc_potential_gpw 544 9.5 0.005 0.006 8.222 8.580 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.175 8.418 potential_pw2rs 545 10.0 0.107 0.110 7.677 8.314 collocate_single_gaussian 272 10.0 0.039 0.041 7.447 7.668 create_integ_mat 1 6.0 0.014 0.027 7.638 7.647 array2fm 1 7.0 0.000 0.000 6.660 7.095 pw_scatter_s 2720 13.7 4.422 4.542 4.422 4.542 pw_gather_s 2722 13.2 3.858 4.249 3.858 4.249 array2fm_buffer_send 1 8.0 2.965 3.151 2.965 3.151 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.226281, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2814.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 0.029 0.038 396.018 396.019 farming_run 1 2.0 395.005 395.009 395.975 395.977 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.230086E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 743 386399. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 3696676. 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 0.030 208.363 208.363 qs_energies 1 2.0 0.001 0.008 208.124 208.148 scf_env_do_scf 1 3.0 0.000 0.000 105.880 105.880 qs_ks_update_qs_env 5 5.0 0.000 0.000 104.982 104.991 rebuild_ks_matrix 4 6.0 0.000 0.000 104.981 104.990 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.065 104.981 104.990 hfx_ks_matrix 4 8.0 0.001 0.001 104.590 104.595 integrate_four_center 4 9.0 0.144 0.450 104.590 104.594 mp2_main 1 3.0 0.004 0.039 101.952 101.977 mp2_gpw_main 1 4.0 0.034 0.061 101.029 101.057 integrate_four_center_main 4 10.0 0.092 0.573 96.453 98.883 integrate_four_center_bin 264 11.0 96.361 98.866 96.361 98.866 init_scf_loop 1 4.0 0.000 0.000 91.752 91.752 mp2_ri_gpw_compute_in 1 5.0 0.065 0.074 74.311 75.474 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.959 55.123 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.163 41.797 46.988 integrate_v_rspace 95 8.0 0.395 0.568 28.184 33.333 pw_transfer 2240 10.6 0.143 0.167 29.940 30.489 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.945 29.540 ao_to_mo_and_store_B_mult_1 91 7.0 10.484 29.476 10.484 29.476 grid_integrate_task_list 95 9.0 23.469 28.730 23.469 28.730 mp2_ri_gpw_compute_en 1 5.0 0.060 0.085 26.567 28.283 fft_wrap_pw1pw2_100 730 12.4 1.283 1.455 26.657 27.268 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.841 1.900 24.665 24.674 get_2c_integrals 1 6.0 0.000 0.001 20.261 20.287 compute_2c_integrals 1 7.0 0.002 0.003 19.247 19.252 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.882 19.117 mp2_eri_2c_integrate_gpw 1 9.0 1.739 1.845 18.880 19.116 fft3d_s 1823 13.4 18.455 19.091 18.468 19.104 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.126 14.126 calculate_wavefunction 91 8.0 2.011 2.051 9.741 9.963 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.584 8.776 9.244 potential_pw2rs 186 10.0 0.033 0.035 8.665 9.157 local_gemm 172 8.0 8.216 8.680 8.216 8.680 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.248 8.631 collocate_single_gaussian 91 10.0 0.017 0.020 7.908 8.130 calc_potential_gpw 182 9.5 0.002 0.002 7.894 8.067 mp2_ri_gpw_compute_en_comm 22 7.0 0.504 0.523 7.652 8.014 mp2_ri_gpw_compute_en_ener 172 7.0 6.351 6.427 6.351 6.427 mp_sendrecv_dm3 2068 8.0 5.673 5.997 5.673 5.997 mp_sync 37 10.5 2.806 5.735 2.806 5.735 pw_gather_s 912 13.2 4.917 5.528 4.917 5.528 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.030704, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1517.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 451.407872E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 455331. 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 0.025 0.045 53.618 53.619 qs_mol_dyn_low 1 2.0 0.003 0.003 53.364 53.371 qs_forces 11 3.9 0.002 0.003 53.303 53.304 qs_energies 11 4.9 0.001 0.001 51.806 51.822 scf_env_do_scf 11 5.9 0.000 0.001 45.614 45.614 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.469 43.470 qs_scf_new_mos 108 7.5 0.000 0.001 33.010 33.305 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.009 33.304 dbcsr_multiply_generic 2286 12.5 0.093 0.099 32.686 33.097 ot_scf_mini 108 9.5 0.002 0.002 31.401 31.581 multiply_cannon 2286 13.5 0.188 0.195 25.456 27.078 multiply_cannon_loop 2286 14.5 1.480 1.582 24.718 26.348 velocity_verlet 10 3.0 0.001 0.001 25.773 25.773 ot_mini 108 10.5 0.001 0.001 18.862 19.121 qs_ot_get_derivative 108 11.5 0.001 0.001 15.992 16.182 mp_waitall_1 245248 16.5 8.082 14.066 8.082 14.066 multiply_cannon_metrocomm3 54864 15.5 0.068 0.074 5.658 12.411 multiply_cannon_multrec 54864 15.5 4.295 6.560 7.500 10.842 qs_ot_get_p 119 10.4 0.001 0.001 7.981 8.306 rebuild_ks_matrix 119 8.3 0.000 0.000 8.061 8.213 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.060 8.212 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.096 7.237 multiply_cannon_sync_h2d 54864 15.5 5.955 6.975 5.955 6.975 mp_sum_l 7287 12.8 5.012 6.639 5.012 6.639 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.411 5.867 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.457 5.568 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.332 5.379 init_scf_run 11 5.9 0.000 0.001 4.795 4.796 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.795 4.795 sum_up_and_integrate 119 10.3 0.012 0.014 4.643 4.651 integrate_v_rspace 119 11.3 0.002 0.003 4.630 4.641 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.465 4.583 calculate_rho_elec 119 8.7 0.012 0.017 4.464 4.583 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.568 4.569 dbcsr_mm_accdrv_process 76910 16.1 1.125 1.827 3.126 4.432 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.339 4.339 cp_fm_redistribute_end 50 14.0 2.216 4.314 2.222 4.316 cp_fm_diag_elpa_base 50 14.0 2.088 4.204 2.092 4.212 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.894 3.075 apply_single 119 13.6 0.000 0.000 2.893 3.075 rs_pw_transfer 974 11.9 0.012 0.013 2.877 3.038 calculate_dm_sparse 119 9.5 0.000 0.001 2.823 2.972 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.652 2.656 ot_diis_step 108 11.5 0.006 0.006 2.613 2.614 jit_kernel_multiply 13 15.8 1.941 2.537 1.941 2.537 density_rs2pw 119 9.7 0.004 0.005 2.409 2.533 calculate_first_density_matrix 1 7.0 0.000 0.000 2.502 2.507 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.377 2.432 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.242 2.244 acc_transpose_blocks 54864 15.5 0.226 0.249 1.731 2.206 wfi_extrapolate 11 7.9 0.001 0.001 2.175 2.175 init_scf_loop 11 6.9 0.000 0.000 2.125 2.126 grid_integrate_task_list 119 12.3 2.018 2.113 2.018 2.113 pw_transfer 1439 11.6 0.052 0.057 1.955 2.031 make_m2s 4572 13.5 0.054 0.056 1.910 1.979 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.928 1.973 potential_pw2rs 119 12.3 0.004 0.004 1.958 1.972 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.879 1.957 make_images 4572 14.5 0.133 0.138 1.827 1.896 mp_sum_d 4135 12.0 1.227 1.841 1.227 1.841 fft3d_ps 1201 14.6 0.370 0.473 1.519 1.593 mp_alltoall_d11v 2130 13.8 1.347 1.530 1.347 1.530 mp_waitany 12084 13.8 1.328 1.495 1.328 1.495 fft_wrap_pw1pw2_140 487 13.2 0.187 0.204 1.400 1.476 grid_collocate_task_list 119 9.7 1.358 1.424 1.358 1.424 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.378 1.408 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.619000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 486.572032E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 993022. 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 0.012 0.028 40.313 40.314 qs_mol_dyn_low 1 2.0 0.003 0.003 40.059 40.067 qs_forces 11 3.9 0.002 0.003 39.085 39.087 qs_energies 11 4.9 0.001 0.001 37.357 37.360 scf_env_do_scf 11 5.9 0.000 0.001 32.034 32.035 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.493 29.494 dbcsr_multiply_generic 2286 12.5 0.102 0.106 21.556 21.918 qs_scf_new_mos 108 7.5 0.001 0.001 20.096 20.345 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.095 20.344 ot_scf_mini 108 9.5 0.002 0.003 19.206 19.382 velocity_verlet 10 3.0 0.001 0.001 19.328 19.348 multiply_cannon 2286 13.5 0.207 0.216 16.524 18.158 multiply_cannon_loop 2286 14.5 0.909 0.973 15.403 16.750 ot_mini 108 10.5 0.001 0.001 11.837 12.074 mp_waitall_1 200699 16.5 5.726 11.015 5.726 11.015 qs_ot_get_derivative 108 11.5 0.001 0.001 9.371 9.549 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.167 9.510 multiply_cannon_multrec 27432 15.5 2.011 4.550 5.971 8.765 rebuild_ks_matrix 119 8.3 0.000 0.000 7.275 7.410 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.274 7.410 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.404 6.528 dbcsr_mm_accdrv_process 47894 16.0 3.006 5.074 3.889 5.753 qs_ot_get_p 119 10.4 0.001 0.001 4.476 4.703 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.605 4.435 sum_up_and_integrate 119 10.3 0.025 0.028 4.241 4.248 integrate_v_rspace 119 11.3 0.002 0.003 4.216 4.225 init_scf_run 11 5.9 0.000 0.001 4.116 4.117 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.116 4.116 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.062 4.102 apply_single 119 13.6 0.000 0.000 3.062 4.102 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.981 4.018 calculate_rho_elec 119 8.7 0.021 0.024 3.981 4.018 mp_sum_l 7287 12.8 2.027 3.968 2.027 3.968 rs_pw_transfer 974 11.9 0.010 0.011 2.737 3.208 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.035 3.054 multiply_cannon_sync_h2d 27432 15.5 2.189 2.856 2.189 2.856 make_m2s 4572 13.5 0.052 0.054 2.559 2.782 density_rs2pw 119 9.7 0.004 0.004 2.255 2.741 make_images 4572 14.5 0.200 0.238 2.470 2.689 calculate_first_density_matrix 1 7.0 0.000 0.000 2.606 2.607 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.597 2.597 init_scf_loop 11 6.9 0.000 0.000 2.520 2.521 ot_diis_step 108 11.5 0.010 0.011 2.416 2.416 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.193 2.285 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.262 2.263 cp_fm_redistribute_end 50 14.0 1.148 2.236 1.151 2.239 cp_fm_diag_elpa_base 50 14.0 1.056 2.146 1.084 2.182 calculate_dm_sparse 119 9.5 0.000 0.001 2.043 2.121 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.061 2.064 pw_transfer 1439 11.6 0.066 0.070 1.969 2.001 potential_pw2rs 119 12.3 0.006 0.007 1.959 1.969 grid_integrate_task_list 119 12.3 1.834 1.959 1.834 1.959 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.877 1.912 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.851 1.893 jit_kernel_multiply 9 16.2 0.830 1.881 0.830 1.881 prepare_preconditioner 11 7.9 0.000 0.000 1.598 1.625 make_preconditioner 11 8.9 0.000 0.000 1.598 1.625 acc_transpose_blocks 27432 15.5 0.110 0.116 1.264 1.601 make_images_data 4572 15.5 0.045 0.051 1.179 1.601 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.499 1.562 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.028 1.530 fft_wrap_pw1pw2_140 487 13.2 0.203 0.212 1.478 1.511 fft3d_ps 1201 14.6 0.522 0.578 1.427 1.454 wfi_extrapolate 11 7.9 0.001 0.001 1.449 1.449 grid_collocate_task_list 119 9.7 1.273 1.410 1.273 1.410 mp_alltoall_d11v 2130 13.8 1.190 1.361 1.190 1.361 mp_allgather_i34 2286 14.5 0.563 1.347 0.563 1.347 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.262 1.270 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.177 1.223 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.149 0.566 1.038 mp_sum_d 4135 12.0 0.573 1.028 0.573 1.028 mp_waitany 5720 13.7 0.546 1.022 0.546 1.022 mp_sum_dm 438 4.9 0.972 1.020 0.972 1.020 acc_transpose_blocks_kernels 27432 16.5 0.182 0.271 0.718 0.966 md_write_output 11 3.9 0.017 0.774 0.022 0.961 md_output 10 3.0 0.000 0.000 0.023 0.959 update_particle_set 20 4.0 0.000 0.000 0.937 0.957 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.932 0.946 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 0.940 0.941 make_images_sizes 4572 15.5 0.005 0.005 0.552 0.809 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.314000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.181818, yerr=1.465865 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 520.429568E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 2493177. 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 0.053 0.103 34.660 34.661 qs_mol_dyn_low 1 2.0 0.003 0.003 34.212 34.233 qs_forces 11 3.9 0.003 0.010 32.787 32.787 qs_energies 11 4.9 0.002 0.014 31.183 31.186 scf_env_do_scf 11 5.9 0.001 0.001 26.372 26.372 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.750 23.750 velocity_verlet 10 3.0 0.001 0.001 17.113 17.157 dbcsr_multiply_generic 2286 12.5 0.094 0.096 16.571 16.692 qs_scf_new_mos 108 7.5 0.001 0.001 15.283 15.301 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.282 15.301 ot_scf_mini 108 9.5 0.002 0.003 14.536 14.552 multiply_cannon 2286 13.5 0.196 0.203 13.138 13.880 multiply_cannon_loop 2286 14.5 0.638 0.663 12.335 13.108 ot_mini 108 10.5 0.001 0.001 8.908 8.925 qs_ot_get_derivative 108 11.5 0.001 0.001 7.380 7.397 multiply_cannon_multrec 18288 15.5 1.967 2.983 6.777 7.152 rebuild_ks_matrix 119 8.3 0.000 0.000 6.530 6.556 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.530 6.556 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.766 5.791 dbcsr_mm_accdrv_process 38222 16.0 3.981 5.436 4.724 5.533 mp_waitall_1 158411 16.6 2.804 4.117 2.804 4.117 sum_up_and_integrate 119 10.3 0.031 0.032 4.100 4.103 integrate_v_rspace 119 11.3 0.003 0.003 4.069 4.076 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.630 3.638 calculate_rho_elec 119 8.7 0.031 0.032 3.629 3.637 init_scf_run 11 5.9 0.000 0.001 3.565 3.565 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.565 3.565 qs_ot_get_p 119 10.4 0.001 0.001 3.412 3.438 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.776 3.395 rs_pw_transfer 974 11.9 0.009 0.010 2.474 2.732 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.531 2.664 init_scf_loop 11 6.9 0.001 0.005 2.603 2.604 density_rs2pw 119 9.7 0.004 0.004 2.107 2.390 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.054 2.378 apply_single 119 13.6 0.000 0.000 2.054 2.378 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.318 2.323 calculate_first_density_matrix 1 7.0 0.001 0.008 2.267 2.268 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.051 2.051 make_m2s 4572 13.5 0.044 0.045 1.873 2.013 pw_transfer 1439 11.6 0.066 0.069 1.968 1.985 make_images 4572 14.5 0.191 0.202 1.787 1.927 grid_integrate_task_list 119 12.3 1.803 1.893 1.803 1.893 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.875 1.893 calculate_dm_sparse 119 9.5 0.000 0.000 1.850 1.861 jit_kernel_multiply 10 16.0 0.691 1.854 0.691 1.854 potential_pw2rs 119 12.3 0.007 0.008 1.843 1.850 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.793 1.802 cp_fm_diag_elpa_base 50 14.0 1.769 1.779 1.791 1.800 prepare_preconditioner 11 7.9 0.000 0.000 1.786 1.787 make_preconditioner 11 8.9 0.000 0.001 1.786 1.787 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.634 1.721 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.691 1.693 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.634 1.644 multiply_cannon_sync_h2d 18288 15.5 1.380 1.587 1.380 1.587 mp_sum_l 7287 12.8 1.185 1.548 1.185 1.548 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.535 1.545 ot_diis_step 108 11.5 0.011 0.011 1.501 1.501 fft_wrap_pw1pw2_140 487 13.2 0.253 0.260 1.478 1.496 mp_sum_dm 438 4.9 1.388 1.434 1.388 1.434 md_write_output 11 3.9 0.023 0.702 0.046 1.413 update_particle_set 20 4.0 0.000 0.000 1.365 1.409 grid_collocate_task_list 119 9.7 1.247 1.398 1.247 1.398 fft3d_ps 1201 14.6 0.531 0.549 1.364 1.381 acc_transpose_blocks 18288 15.5 0.076 0.078 1.255 1.271 wfi_extrapolate 11 7.9 0.001 0.001 1.238 1.238 md_output 10 3.0 0.000 0.000 0.040 1.202 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.196 1.202 make_images_data 4572 15.5 0.045 0.049 0.854 1.010 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.948 0.949 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.919 0.936 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.734 0.927 mp_alltoall_d11v 2130 13.8 0.726 0.856 0.726 0.856 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.837 0.839 mp_waitany 9880 13.7 0.537 0.832 0.537 0.832 acc_transpose_blocks_kernels 18288 16.5 0.210 0.221 0.806 0.817 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.122 0.522 0.792 cp_fm_cholesky_invert 11 10.9 0.765 0.770 0.765 0.770 mp_alltoall_z22v 1201 16.6 0.681 0.754 0.681 0.754 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.654 0.738 write_trajectory 44 4.9 0.023 0.704 0.023 0.710 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.661000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.727273, yerr=1.600620 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 555.302912E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 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 0.016 0.036 36.468 36.469 qs_mol_dyn_low 1 2.0 0.003 0.004 36.262 36.269 qs_forces 11 3.9 0.002 0.003 35.172 35.173 qs_energies 11 4.9 0.001 0.004 33.436 33.443 scf_env_do_scf 11 5.9 0.001 0.002 28.438 28.440 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.875 24.876 velocity_verlet 10 3.0 0.001 0.001 19.049 19.094 dbcsr_multiply_generic 2286 12.5 0.098 0.102 18.169 18.287 qs_scf_new_mos 108 7.5 0.001 0.001 16.397 16.444 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.396 16.443 ot_scf_mini 108 9.5 0.002 0.003 15.462 15.509 multiply_cannon 2286 13.5 0.227 0.274 14.583 15.003 multiply_cannon_loop 2286 14.5 0.949 0.979 13.633 14.023 ot_mini 108 10.5 0.001 0.001 9.363 9.422 multiply_cannon_multrec 27432 15.5 2.376 3.070 8.627 8.967 qs_ot_get_derivative 108 11.5 0.001 0.001 7.527 7.573 dbcsr_mm_accdrv_process 47916 15.9 5.296 6.904 6.158 7.373 rebuild_ks_matrix 119 8.3 0.000 0.000 6.635 6.686 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.634 6.686 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.888 5.928 sum_up_and_integrate 119 10.3 0.035 0.037 3.820 3.828 integrate_v_rspace 119 11.3 0.003 0.003 3.785 3.793 init_scf_run 11 5.9 0.000 0.001 3.642 3.643 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.642 3.643 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.585 3.613 calculate_rho_elec 119 8.7 0.040 0.046 3.585 3.612 qs_ot_get_p 119 10.4 0.001 0.001 3.478 3.553 init_scf_loop 11 6.9 0.001 0.007 3.543 3.544 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.784 3.184 prepare_preconditioner 11 7.9 0.000 0.000 2.640 2.649 make_preconditioner 11 8.9 0.000 0.001 2.640 2.649 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.244 2.568 mp_waitall_1 137007 16.6 1.894 2.559 1.894 2.559 make_m2s 4572 13.5 0.054 0.055 2.209 2.330 calculate_first_density_matrix 1 7.0 0.000 0.002 2.249 2.253 make_images 4572 14.5 0.271 0.332 2.102 2.222 rs_pw_transfer 974 11.9 0.009 0.009 2.020 2.212 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.057 2.188 apply_single 119 13.6 0.000 0.000 2.056 2.188 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.173 2.181 density_rs2pw 119 9.7 0.004 0.004 1.970 2.161 calculate_dm_sparse 119 9.5 0.000 0.000 2.037 2.090 pw_transfer 1439 11.6 0.066 0.070 2.013 2.048 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.919 1.959 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.934 1.959 grid_integrate_task_list 119 12.3 1.833 1.931 1.833 1.931 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.857 1.858 jit_kernel_multiply 10 16.1 0.802 1.826 0.802 1.826 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.804 1.805 ot_diis_step 108 11.5 0.012 0.012 1.794 1.794 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.633 1.647 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.615 1.625 cp_fm_diag_elpa_base 50 14.0 1.580 1.600 1.613 1.623 fft_wrap_pw1pw2_140 487 13.2 0.289 0.302 1.578 1.621 potential_pw2rs 119 12.3 0.009 0.010 1.559 1.566 multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 0.831 1.519 acc_transpose_blocks 27432 15.5 0.111 0.113 1.474 1.501 fft3d_ps 1201 14.6 0.557 0.610 1.358 1.383 grid_collocate_task_list 119 9.7 1.250 1.363 1.250 1.363 wfi_extrapolate 11 7.9 0.001 0.001 1.337 1.337 mp_sum_l 7287 12.8 0.960 1.275 0.960 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.231 1.241 cp_fm_upper_to_full 72 14.2 0.805 1.150 0.805 1.150 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.112 1.130 mp_sum_dm 438 4.9 1.053 1.105 1.053 1.105 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.086 1.087 md_write_output 11 3.9 0.016 0.368 0.046 1.077 md_output 10 3.0 0.000 0.000 0.047 1.075 update_particle_set 20 4.0 0.000 0.000 1.029 1.074 dbcsr_complete_redistribute 329 12.2 0.120 0.146 0.776 1.042 multiply_cannon_sync_h2d 27432 15.5 0.997 1.037 0.997 1.037 make_images_data 4572 15.5 0.045 0.048 0.871 1.003 mp_alltoall_d11v 2130 13.8 0.746 0.927 0.746 0.927 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.752 0.924 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.870 acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 0.836 0.855 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.840 0.846 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.569 0.833 cp_fm_cholesky_invert 11 10.9 0.805 0.808 0.805 0.808 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.469000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.363636, yerr=2.346089 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 596.946944E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 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 0.024 0.051 29.238 29.239 qs_mol_dyn_low 1 2.0 0.003 0.003 28.934 28.942 qs_forces 11 3.9 0.002 0.002 28.710 28.710 qs_energies 11 4.9 0.001 0.001 26.988 26.991 scf_env_do_scf 11 5.9 0.000 0.001 21.887 21.887 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.341 19.342 velocity_verlet 10 3.0 0.001 0.001 14.798 14.811 dbcsr_multiply_generic 2286 12.5 0.091 0.096 12.521 12.592 qs_scf_new_mos 108 7.5 0.001 0.001 11.196 11.224 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.195 11.224 ot_scf_mini 108 9.5 0.002 0.002 10.503 10.531 multiply_cannon 2286 13.5 0.227 0.238 9.881 10.362 multiply_cannon_loop 2286 14.5 0.332 0.344 8.961 9.147 multiply_cannon_multrec 9144 15.5 1.669 1.904 6.048 6.317 rebuild_ks_matrix 119 8.3 0.000 0.000 6.080 6.102 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.079 6.102 ot_mini 108 10.5 0.001 0.001 5.858 5.894 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.420 5.440 qs_ot_get_derivative 108 11.5 0.001 0.001 4.536 4.564 dbcsr_mm_accdrv_process 12550 15.8 3.159 4.007 4.278 4.362 sum_up_and_integrate 119 10.3 0.038 0.042 3.741 3.745 integrate_v_rspace 119 11.3 0.003 0.003 3.703 3.708 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.614 3.623 calculate_rho_elec 119 8.7 0.060 0.061 3.613 3.623 init_scf_run 11 5.9 0.000 0.001 3.618 3.618 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.617 3.618 qs_ot_get_p 119 10.4 0.001 0.001 2.851 2.901 init_scf_loop 11 6.9 0.000 0.000 2.526 2.527 calculate_first_density_matrix 1 7.0 0.000 0.000 2.450 2.451 pw_transfer 1439 11.6 0.066 0.071 2.102 2.113 density_rs2pw 119 9.7 0.004 0.004 1.901 2.048 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.008 2.019 make_m2s 4572 13.5 0.034 0.035 1.812 1.986 jit_kernel_multiply 10 15.8 1.081 1.977 1.081 1.977 mp_waitall_1 115863 16.7 1.496 1.961 1.496 1.961 grid_integrate_task_list 119 12.3 1.860 1.957 1.860 1.957 rs_pw_transfer 974 11.9 0.008 0.008 1.767 1.905 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.899 1.903 make_images 4572 14.5 0.268 0.304 1.722 1.895 calculate_dm_sparse 119 9.5 0.000 0.000 1.786 1.803 prepare_preconditioner 11 7.9 0.000 0.000 1.770 1.777 make_preconditioner 11 8.9 0.000 0.000 1.770 1.777 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.705 1.707 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.700 1.701 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.662 1.689 fft_wrap_pw1pw2_140 487 13.2 0.365 0.374 1.636 1.651 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.604 1.619 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.535 1.543 potential_pw2rs 119 12.3 0.010 0.011 1.447 1.451 grid_collocate_task_list 119 9.7 1.298 1.415 1.298 1.415 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.400 1.409 cp_fm_diag_elpa_base 50 14.0 1.372 1.389 1.398 1.407 fft3d_ps 1201 14.6 0.563 0.574 1.341 1.354 ot_diis_step 108 11.5 0.012 0.013 1.306 1.307 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.270 1.271 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.193 1.208 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.175 1.194 apply_single 119 13.6 0.000 0.000 1.175 1.194 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.192 wfi_extrapolate 11 7.9 0.001 0.001 1.115 1.115 hybrid_alltoall_any 4725 16.4 0.063 0.175 0.826 1.070 make_images_data 4572 15.5 0.039 0.042 0.847 1.062 acc_transpose_blocks 9144 15.5 0.038 0.039 0.953 0.962 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.867 0.917 mp_alltoall_d11v 2130 13.8 0.804 0.902 0.804 0.902 cp_fm_cholesky_invert 11 10.9 0.875 0.878 0.875 0.878 multiply_cannon_sync_h2d 9144 15.5 0.714 0.800 0.714 0.800 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.785 0.787 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.726 0.779 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.742 0.752 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.709 0.711 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.327 0.695 mp_allgather_i34 2286 14.5 0.255 0.687 0.255 0.687 mp_alltoall_z22v 1201 16.6 0.653 0.680 0.653 0.680 mp_waitany 5200 13.7 0.484 0.602 0.484 0.602 jit_kernel_transpose 5 15.6 0.592 0.594 0.592 0.594 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.239000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.363636, yerr=4.518100 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 753.213440E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 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 0.015 0.031 41.986 41.987 qs_mol_dyn_low 1 2.0 0.003 0.003 41.787 41.794 qs_forces 11 3.9 0.002 0.003 41.414 41.415 qs_energies 11 4.9 0.001 0.001 39.405 39.408 scf_env_do_scf 11 5.9 0.001 0.001 33.782 33.782 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.733 25.733 velocity_verlet 10 3.0 0.001 0.001 24.003 24.047 dbcsr_multiply_generic 2286 12.5 0.100 0.103 17.382 17.614 qs_scf_new_mos 108 7.5 0.001 0.001 15.927 16.027 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.927 16.027 ot_scf_mini 108 9.5 0.002 0.002 14.843 14.945 multiply_cannon 2286 13.5 0.304 0.316 13.501 14.475 multiply_cannon_loop 2286 14.5 0.346 0.358 12.256 13.212 ot_mini 108 10.5 0.001 0.001 8.831 8.949 multiply_cannon_multrec 9144 15.5 3.406 4.766 8.543 8.643 init_scf_loop 11 6.9 0.000 0.000 8.022 8.024 rebuild_ks_matrix 119 8.3 0.000 0.000 7.295 7.439 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.295 7.439 prepare_preconditioner 11 7.9 0.000 0.000 7.056 7.070 make_preconditioner 11 8.9 0.000 0.000 7.056 7.070 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.570 6.947 qs_ot_get_derivative 108 11.5 0.001 0.001 6.785 6.886 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.574 6.705 dbcsr_mm_accdrv_process 12550 15.8 4.247 5.636 5.012 6.357 cp_fm_upper_to_full 72 14.2 3.256 4.685 3.256 4.685 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.335 4.340 calculate_rho_elec 119 8.7 0.119 0.122 4.334 4.340 sum_up_and_integrate 119 10.3 0.064 0.066 4.006 4.012 integrate_v_rspace 119 11.3 0.004 0.004 3.942 3.948 init_scf_run 11 5.9 0.000 0.001 3.591 3.591 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.591 3.591 qs_ot_get_p 119 10.4 0.001 0.001 3.275 3.413 mp_waitall_1 94719 16.7 2.368 3.261 2.368 3.261 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.509 2.920 dbcsr_complete_redistribute 329 12.2 0.288 0.293 2.023 2.901 pw_transfer 1439 11.6 0.068 0.069 2.673 2.679 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.575 2.581 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.710 2.565 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.195 2.509 apply_single 119 13.6 0.000 0.000 2.195 2.509 make_m2s 4572 13.5 0.037 0.038 2.325 2.495 make_images 4572 14.5 0.349 0.379 2.203 2.373 mp_alltoall_i22 627 13.8 1.464 2.340 1.464 2.340 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.481 2.331 density_rs2pw 119 9.7 0.004 0.004 2.226 2.238 fft_wrap_pw1pw2_140 487 13.2 0.617 0.623 2.167 2.174 calculate_dm_sparse 119 9.5 0.000 0.000 2.144 2.161 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.262 2.128 calculate_first_density_matrix 1 7.0 0.000 0.000 2.084 2.085 grid_integrate_task_list 119 12.3 2.061 2.077 2.061 2.077 ot_diis_step 108 11.5 0.014 0.014 2.019 2.020 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.998 1.999 mp_sum_l 7287 12.8 1.013 1.808 1.013 1.808 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.793 1.793 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.764 1.765 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.683 1.736 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.723 1.723 fft3d_ps 1201 14.6 0.597 0.607 1.592 1.596 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.535 1.574 rs_pw_transfer 974 11.9 0.009 0.009 1.515 1.546 cp_fm_cholesky_invert 11 10.9 1.535 1.538 1.535 1.538 grid_collocate_task_list 119 9.7 1.508 1.513 1.508 1.513 hybrid_alltoall_any 4725 16.4 0.087 0.146 1.187 1.452 wfi_extrapolate 11 7.9 0.001 0.001 1.432 1.432 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.432 1.432 cp_fm_diag_elpa_base 50 14.0 1.281 1.335 1.430 1.430 potential_pw2rs 119 12.3 0.014 0.014 1.395 1.396 make_images_data 4572 15.5 0.042 0.045 1.138 1.358 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.209 1.217 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.145 1.165 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.101 1.117 mp_alltoall_d11v 2130 13.8 1.085 1.116 1.085 1.116 multiply_cannon_sync_h2d 9144 15.5 1.042 1.047 1.042 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.986 1.038 qs_create_task_list 11 7.9 0.012 0.013 0.943 0.953 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.933 0.946 generate_qs_task_list 11 8.9 0.368 0.386 0.931 0.941 acc_transpose_blocks 9144 15.5 0.039 0.039 0.904 0.911 mp_alltoall_z22v 1201 16.6 0.860 0.880 0.860 0.880 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.987000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=709.909091, yerr=12.078941 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 501.571584E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 999467. 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 0.058 0.108 89.110 89.113 qs_mol_dyn_low 1 2.0 0.004 0.009 88.527 88.535 qs_forces 11 3.9 0.004 0.012 88.449 88.454 qs_energies 11 4.9 0.001 0.005 85.438 85.452 scf_env_do_scf 11 5.9 0.000 0.001 76.027 76.029 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 69.582 69.583 dbcsr_multiply_generic 2055 12.4 0.107 0.109 52.154 52.420 qs_scf_new_mos 99 7.5 0.001 0.001 50.202 50.311 qs_scf_loop_do_ot 99 8.5 0.001 0.001 50.202 50.310 ot_scf_mini 99 9.5 0.002 0.002 47.770 47.854 velocity_verlet 10 3.0 0.001 0.002 45.735 45.736 multiply_cannon 2055 13.4 0.179 0.185 42.553 43.275 multiply_cannon_loop 2055 14.4 1.525 1.566 41.320 42.081 ot_mini 99 10.5 0.001 0.002 27.492 27.558 qs_ot_get_derivative 99 11.5 0.001 0.001 20.706 20.799 multiply_cannon_multrec 49320 15.4 12.376 13.147 17.232 17.992 rebuild_ks_matrix 110 8.3 0.000 0.000 15.685 15.768 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.014 15.684 15.768 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.754 13.827 mp_waitall_1 220248 16.4 11.795 12.840 11.795 12.840 qs_ot_get_p 110 10.4 0.001 0.002 11.644 11.740 multiply_cannon_sync_h2d 49320 15.4 10.211 10.783 10.211 10.783 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.870 8.424 qs_ot_p2m_diag 48 11.0 0.013 0.019 8.132 8.183 sum_up_and_integrate 110 10.3 0.037 0.046 8.015 8.030 qs_rho_update_rho_low 110 7.6 0.001 0.003 7.863 8.017 calculate_rho_elec 110 8.6 0.022 0.027 7.862 8.016 integrate_v_rspace 110 11.3 0.003 0.004 7.978 8.001 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 7.231 7.714 apply_single 110 13.6 0.000 0.000 7.230 7.714 multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 6.490 7.520 init_scf_run 11 5.9 0.000 0.001 7.215 7.215 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.215 7.215 cp_dbcsr_syevd 48 12.0 0.003 0.003 7.150 7.151 ot_diis_step 99 11.5 0.006 0.008 6.585 6.586 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.381 6.406 cp_fm_diag_elpa_base 48 14.0 6.357 6.382 6.379 6.404 init_scf_loop 11 6.9 0.000 0.001 6.395 6.397 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.971 6.026 rs_pw_transfer 902 11.9 0.011 0.013 5.111 5.712 mp_sum_l 6594 12.7 4.493 5.350 4.493 5.350 density_rs2pw 110 9.6 0.004 0.005 4.573 5.191 dbcsr_mm_accdrv_process 87628 16.1 1.923 2.014 4.731 4.974 make_m2s 4110 13.4 0.061 0.066 4.690 4.880 make_images 4110 14.4 0.178 0.194 4.592 4.786 wfi_extrapolate 11 7.9 0.001 0.003 4.425 4.425 prepare_preconditioner 11 7.9 0.000 0.000 4.114 4.129 make_preconditioner 11 8.9 0.000 0.000 4.114 4.129 multiply_cannon_metrocomm1 49320 15.4 0.062 0.065 2.606 4.101 pw_transfer 1331 11.6 0.056 0.064 3.892 4.047 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.803 3.961 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.890 3.941 calculate_dm_sparse 110 9.5 0.001 0.001 3.803 3.913 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.710 3.720 potential_pw2rs 110 12.3 0.006 0.007 3.438 3.512 grid_integrate_task_list 110 12.3 3.256 3.414 3.256 3.414 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.317 3.411 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.262 3.310 fft_wrap_pw1pw2_140 451 13.1 0.452 0.499 3.071 3.228 fft3d_ps 1111 14.6 0.783 0.879 2.995 3.133 mp_alltoall_d11v 2046 13.8 2.354 2.946 2.354 2.946 calculate_first_density_matrix 1 7.0 0.000 0.002 2.664 2.671 mp_waitany 14300 13.8 1.935 2.636 1.935 2.636 jit_kernel_multiply 13 15.9 2.532 2.561 2.532 2.561 grid_collocate_task_list 110 9.6 2.158 2.353 2.158 2.353 make_images_data 4110 15.4 0.043 0.046 2.031 2.344 cp_fm_cholesky_invert 11 10.9 2.257 2.261 2.257 2.261 acc_transpose_blocks 49320 15.4 0.209 0.219 2.121 2.217 hybrid_alltoall_any 4261 16.3 0.083 0.485 1.717 2.129 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.063 2.079 mp_alltoall_z22v 1111 16.6 1.831 2.048 1.831 2.048 mp_sum_d 3889 11.9 1.372 1.852 1.372 1.852 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=89.113000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.454545, yerr=2.903404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 586.465280E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3002313. 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 0.014 0.031 79.938 79.939 qs_mol_dyn_low 1 2.0 0.003 0.003 79.628 79.637 qs_forces 11 3.9 0.003 0.003 78.315 78.319 qs_energies 11 4.9 0.001 0.001 74.882 74.890 scf_env_do_scf 11 5.9 0.000 0.001 63.506 63.509 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 54.735 54.736 dbcsr_multiply_generic 2055 12.4 0.133 0.137 41.586 41.881 velocity_verlet 10 3.0 0.001 0.001 39.899 39.926 qs_scf_new_mos 99 7.5 0.001 0.001 36.743 36.877 qs_scf_loop_do_ot 99 8.5 0.001 0.001 36.742 36.876 multiply_cannon 2055 13.4 0.220 0.242 33.807 35.317 ot_scf_mini 99 9.5 0.003 0.003 35.030 35.159 multiply_cannon_loop 2055 14.4 0.927 0.947 32.279 33.257 ot_mini 99 10.5 0.001 0.001 19.398 19.539 multiply_cannon_multrec 24660 15.4 7.603 9.152 14.147 15.921 rebuild_ks_matrix 110 8.3 0.000 0.000 14.683 14.815 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 14.683 14.815 qs_ot_get_derivative 99 11.5 0.001 0.001 13.469 13.600 mp_waitall_1 176588 16.5 10.383 13.155 10.383 13.155 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.955 13.069 multiply_cannon_metrocomm3 24660 15.4 0.067 0.071 6.625 9.586 qs_ot_get_p 110 10.4 0.001 0.001 8.789 8.951 init_scf_run 11 5.9 0.000 0.001 8.940 8.941 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.940 8.941 init_scf_loop 11 6.9 0.000 0.000 8.724 8.725 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.212 8.416 calculate_rho_elec 110 8.6 0.040 0.048 7.212 8.416 multiply_cannon_sync_h2d 24660 15.4 6.941 8.143 6.941 8.143 dbcsr_mm_accdrv_process 52282 16.1 4.727 6.656 6.383 8.116 sum_up_and_integrate 110 10.3 0.052 0.059 7.440 7.451 integrate_v_rspace 110 11.3 0.002 0.003 7.387 7.398 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.607 7.330 apply_single 110 13.6 0.000 0.001 6.607 7.330 prepare_preconditioner 11 7.9 0.000 0.000 6.611 6.636 make_preconditioner 11 8.9 0.000 0.000 6.611 6.636 qs_ot_p2m_diag 48 11.0 0.029 0.044 6.410 6.430 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.154 6.319 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.909 5.910 ot_diis_step 99 11.5 0.010 0.010 5.877 5.878 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.931 5.604 make_m2s 4110 13.4 0.057 0.060 5.110 5.590 make_images 4110 14.4 0.402 0.447 5.000 5.475 calculate_dm_sparse 110 9.5 0.001 0.001 5.302 5.358 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.072 5.085 calculate_first_density_matrix 1 7.0 0.000 0.000 5.056 5.084 cp_fm_diag_elpa_base 48 14.0 5.004 5.040 5.068 5.083 density_rs2pw 110 9.6 0.004 0.005 4.244 4.800 rs_pw_transfer 902 11.9 0.012 0.013 4.068 4.613 pw_transfer 1331 11.6 0.067 0.073 4.277 4.441 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.169 4.331 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.837 3.872 wfi_extrapolate 11 7.9 0.001 0.001 3.746 3.746 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.626 3.696 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.571 3.574 mp_alltoall_d11v 2046 13.8 2.051 3.417 2.051 3.417 grid_integrate_task_list 110 12.3 3.137 3.403 3.137 3.403 fft_wrap_pw1pw2_140 451 13.1 0.515 0.532 3.171 3.337 fft3d_ps 1111 14.6 1.112 1.340 3.148 3.324 make_images_data 4110 15.4 0.047 0.051 2.737 3.238 potential_pw2rs 110 12.3 0.008 0.009 3.172 3.218 cp_fm_cholesky_invert 11 10.9 3.141 3.149 3.141 3.149 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.075 3.133 hybrid_alltoall_any 4261 16.3 0.103 0.445 2.375 3.076 mp_sum_l 6594 12.7 2.025 2.785 2.025 2.785 jit_kernel_multiply 13 16.2 1.306 2.665 1.306 2.665 grid_collocate_task_list 110 9.6 2.101 2.537 2.101 2.537 acc_transpose_blocks 24660 15.4 0.112 0.114 1.901 2.193 multiply_cannon_metrocomm1 24660 15.4 0.036 0.038 0.647 2.174 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.121 2.139 rs_scatter_matrices 121 9.7 0.356 0.428 0.821 2.014 mp_allgather_i34 2055 14.4 0.855 1.963 0.855 1.963 multiply_cannon_metrocomm4 22605 15.4 0.079 0.082 0.813 1.922 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.887 1.907 qs_energies_init_hamiltonians 11 5.9 0.001 0.007 1.877 1.881 mp_waitany 10164 13.8 1.327 1.843 1.327 1.843 mp_alltoall_z22v 1111 16.6 1.724 1.825 1.724 1.825 cp_fm_cholesky_decompose 22 10.9 1.793 1.799 1.793 1.799 dbcsr_complete_redistribute 325 12.2 0.249 0.394 1.417 1.710 mp_irecv_dv 57340 16.2 0.686 1.708 0.686 1.708 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=79.939000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.636364, yerr=7.227130 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 660.189184E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 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 0.024 0.079 65.945 65.946 qs_mol_dyn_low 1 2.0 0.003 0.003 65.504 65.513 qs_forces 11 3.9 0.006 0.031 64.880 64.881 qs_energies 11 4.9 0.003 0.020 61.572 61.575 scf_env_do_scf 11 5.9 0.001 0.001 53.180 53.180 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 43.786 43.787 velocity_verlet 10 3.0 0.002 0.006 34.724 34.743 dbcsr_multiply_generic 2055 12.4 0.111 0.127 30.237 30.770 qs_scf_new_mos 99 7.5 0.001 0.001 27.860 27.963 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.860 27.963 ot_scf_mini 99 9.5 0.002 0.003 26.576 26.693 multiply_cannon 2055 13.4 0.212 0.222 23.079 25.232 multiply_cannon_loop 2055 14.4 0.620 0.635 21.639 23.231 ot_mini 99 10.5 0.001 0.001 14.858 14.982 rebuild_ks_matrix 110 8.3 0.000 0.000 12.870 13.076 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.869 13.075 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.322 11.516 mp_waitall_1 139946 16.5 7.809 11.275 7.809 11.275 multiply_cannon_multrec 16440 15.4 3.855 4.994 9.863 10.870 qs_ot_get_derivative 99 11.5 0.001 0.001 10.173 10.284 init_scf_loop 11 6.9 0.001 0.006 9.356 9.358 multiply_cannon_metrocomm3 16440 15.4 0.042 0.046 4.740 8.688 prepare_preconditioner 11 7.9 0.000 0.001 7.525 7.548 make_preconditioner 11 8.9 0.000 0.002 7.525 7.548 make_full_inverse_cholesky 11 9.9 0.000 0.001 6.851 7.221 sum_up_and_integrate 110 10.3 0.061 0.062 6.950 6.964 integrate_v_rspace 110 11.3 0.003 0.004 6.889 6.904 qs_ot_get_p 110 10.4 0.001 0.001 6.691 6.861 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.475 6.487 calculate_rho_elec 110 8.6 0.059 0.059 6.474 6.487 dbcsr_mm_accdrv_process 34862 16.1 5.036 5.674 5.864 6.063 init_scf_run 11 5.9 0.000 0.001 5.935 5.936 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.935 5.936 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.053 5.600 apply_single 110 13.6 0.000 0.000 5.053 5.600 make_m2s 4110 13.4 0.050 0.051 4.485 4.913 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.809 4.827 make_images 4110 14.4 0.394 0.513 4.370 4.798 density_rs2pw 110 9.6 0.004 0.005 3.557 4.780 ot_diis_step 99 11.5 0.010 0.010 4.595 4.595 rs_pw_transfer 902 11.9 0.010 0.011 3.420 4.595 cp_dbcsr_syevd 48 12.0 0.003 0.004 4.413 4.414 multiply_cannon_sync_h2d 16440 15.4 3.661 4.285 3.661 4.285 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.371 3.981 pw_transfer 1331 11.6 0.066 0.074 3.750 3.778 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.749 3.758 cp_fm_diag_elpa_base 48 14.0 3.673 3.700 3.747 3.756 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.642 3.673 grid_integrate_task_list 110 12.3 3.162 3.497 3.162 3.497 cp_fm_cholesky_invert 11 10.9 3.227 3.235 3.227 3.235 make_images_data 4110 15.4 0.043 0.047 2.512 3.124 wfi_extrapolate 11 7.9 0.001 0.001 3.085 3.085 fft_wrap_pw1pw2_140 451 13.1 0.635 0.643 3.026 3.060 hybrid_alltoall_any 4261 16.3 0.106 0.378 2.240 2.954 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.880 2.946 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.912 2.913 mp_sum_l 6594 12.7 2.079 2.834 2.079 2.834 calculate_first_density_matrix 1 7.0 0.000 0.003 2.750 2.751 calculate_dm_sparse 110 9.5 0.001 0.001 2.700 2.729 potential_pw2rs 110 12.3 0.011 0.012 2.681 2.711 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.577 2.635 mp_waitany 17072 13.8 1.328 2.571 1.328 2.571 grid_collocate_task_list 110 9.6 2.119 2.528 2.119 2.528 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.893 2.493 fft3d_ps 1111 14.6 1.090 1.097 2.466 2.490 mp_irecv_dv 48980 15.7 0.823 2.364 0.823 2.364 mp_alltoall_d11v 2046 13.8 1.831 2.318 1.831 2.318 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.181 0.946 2.135 qs_energies_init_hamiltonians 11 5.9 0.001 0.006 1.975 1.976 dbcsr_complete_redistribute 325 12.2 0.320 0.355 1.495 1.969 mp_allgather_i34 2055 14.4 0.762 1.851 0.762 1.851 cp_fm_upper_to_full 70 14.2 1.406 1.806 1.406 1.806 cp_fm_cholesky_decompose 22 10.9 1.748 1.768 1.748 1.768 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.746 1.761 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.601 1.618 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.361 1.472 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.005 1.465 rs_gather_matrices 110 12.3 0.231 0.258 0.969 1.460 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.421 1.453 acc_transpose_blocks 16440 15.4 0.074 0.077 1.304 1.332 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=65.946000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.909091, yerr=7.609259 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 743.710720E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 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 0.040 0.061 71.574 71.575 qs_mol_dyn_low 1 2.0 0.003 0.004 71.026 71.035 qs_forces 11 3.9 0.004 0.017 70.959 70.960 qs_energies 11 4.9 0.003 0.011 67.422 67.425 scf_env_do_scf 11 5.9 0.002 0.010 58.665 58.667 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.759 45.761 velocity_verlet 10 3.0 0.001 0.002 39.099 39.101 dbcsr_multiply_generic 2055 12.4 0.114 0.119 30.467 30.708 qs_scf_new_mos 99 7.5 0.001 0.001 29.558 29.664 qs_scf_loop_do_ot 99 8.5 0.001 0.004 29.557 29.664 ot_scf_mini 99 9.5 0.003 0.004 27.907 28.022 multiply_cannon 2055 13.4 0.244 0.269 22.657 23.496 multiply_cannon_loop 2055 14.4 0.892 0.916 21.146 21.749 ot_mini 99 10.5 0.001 0.001 14.785 14.925 multiply_cannon_multrec 24660 15.4 4.226 6.933 12.678 13.814 rebuild_ks_matrix 110 8.3 0.000 0.000 12.860 12.969 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.859 12.968 init_scf_loop 11 6.9 0.001 0.006 12.860 12.862 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.341 11.442 prepare_preconditioner 11 7.9 0.000 0.001 11.020 11.034 make_preconditioner 11 8.9 0.000 0.002 11.020 11.034 qs_ot_get_derivative 99 11.5 0.001 0.001 10.611 10.731 make_full_inverse_cholesky 11 9.9 0.000 0.001 9.180 10.703 dbcsr_mm_accdrv_process 52304 16.0 7.059 8.718 8.304 9.252 qs_ot_get_p 110 10.4 0.001 0.001 8.035 8.195 sum_up_and_integrate 110 10.3 0.067 0.070 7.075 7.090 integrate_v_rspace 110 11.3 0.003 0.003 7.008 7.027 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.832 6.839 calculate_rho_elec 110 8.6 0.078 0.082 6.832 6.839 mp_waitall_1 121746 16.5 5.004 6.818 5.004 6.818 make_m2s 4110 13.4 0.059 0.062 6.061 6.416 make_images 4110 14.4 0.578 0.696 5.919 6.271 init_scf_run 11 5.9 0.000 0.001 5.899 5.899 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.898 5.899 qs_ot_p2m_diag 48 11.0 0.055 0.064 5.808 5.822 cp_dbcsr_syevd 48 12.0 0.003 0.004 5.260 5.263 cp_fm_upper_to_full 70 14.2 3.486 5.064 3.486 5.064 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.476 4.486 cp_fm_diag_elpa_base 48 14.0 4.297 4.366 4.473 4.484 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.048 4.171 apply_single 110 13.6 0.000 0.000 4.048 4.171 density_rs2pw 110 9.6 0.004 0.005 3.634 4.155 pw_transfer 1331 11.6 0.066 0.076 4.105 4.146 ot_diis_step 99 11.5 0.011 0.011 4.136 4.137 dbcsr_complete_redistribute 325 12.2 0.413 0.475 2.871 4.085 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.999 4.043 rs_pw_transfer 902 11.9 0.010 0.011 3.189 3.739 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.456 3.512 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.308 3.505 make_images_data 4110 15.4 0.046 0.050 3.059 3.498 grid_integrate_task_list 110 12.3 3.263 3.490 3.263 3.490 hybrid_alltoall_any 4261 16.3 0.121 0.460 2.558 3.446 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.350 3.417 multiply_cannon_sync_h2d 24660 15.4 3.183 3.347 3.183 3.347 cp_fm_cholesky_invert 11 10.9 3.293 3.303 3.293 3.303 fft_wrap_pw1pw2_140 451 13.1 0.666 0.688 3.244 3.295 wfi_extrapolate 11 7.9 0.001 0.001 3.167 3.167 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.370 3.148 calculate_dm_sparse 110 9.5 0.001 0.001 3.008 3.038 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.830 2.996 mp_alltoall_i22 605 13.7 1.761 2.957 1.761 2.957 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.902 2.903 fft3d_ps 1111 14.6 1.086 1.117 2.763 2.782 potential_pw2rs 110 12.3 0.013 0.013 2.671 2.688 calculate_first_density_matrix 1 7.0 0.001 0.004 2.612 2.614 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.464 2.503 grid_collocate_task_list 110 9.6 2.223 2.446 2.223 2.446 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.306 2.307 mp_alltoall_d11v 2046 13.8 2.007 2.272 2.007 2.272 cp_fm_cholesky_decompose 22 10.9 2.059 2.107 2.059 2.107 jit_kernel_multiply 10 15.9 0.912 1.816 0.912 1.816 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.762 1.792 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.765 1.775 mp_sum_l 6594 12.7 1.088 1.707 1.088 1.707 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.699 mp_waitany 13376 13.8 1.203 1.676 1.203 1.676 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.606 1.622 multiply_cannon_metrocomm4 20550 15.4 0.060 0.063 0.848 1.577 acc_transpose_blocks 24660 15.4 0.104 0.106 1.527 1.554 mp_alltoall_z22v 1111 16.6 1.463 1.523 1.463 1.523 mp_irecv_dv 62702 16.1 0.747 1.499 0.747 1.499 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=71.575000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=700.272727, yerr=11.909438 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 844.091392E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 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 0.015 0.032 56.944 56.944 qs_mol_dyn_low 1 2.0 0.003 0.003 56.570 56.579 qs_forces 11 3.9 0.003 0.003 56.504 56.505 qs_energies 11 4.9 0.001 0.001 52.753 52.757 scf_env_do_scf 11 5.9 0.000 0.001 44.046 44.046 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 36.099 36.100 velocity_verlet 10 3.0 0.001 0.001 31.756 31.759 dbcsr_multiply_generic 2055 12.4 0.103 0.108 23.263 23.477 qs_scf_new_mos 99 7.5 0.001 0.001 20.690 20.739 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.690 20.739 ot_scf_mini 99 9.5 0.002 0.002 19.437 19.476 multiply_cannon 2055 13.4 0.244 0.257 17.582 19.133 multiply_cannon_loop 2055 14.4 0.323 0.337 16.223 16.651 rebuild_ks_matrix 110 8.3 0.000 0.000 12.162 12.194 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.161 12.194 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.769 10.798 ot_mini 99 10.5 0.001 0.001 10.589 10.619 multiply_cannon_multrec 8220 15.4 3.218 4.479 7.629 8.511 init_scf_loop 11 6.9 0.000 0.000 7.894 7.895 mp_waitall_1 103326 16.6 6.154 7.634 6.154 7.634 qs_ot_get_derivative 99 11.5 0.001 0.001 6.802 6.841 sum_up_and_integrate 110 10.3 0.080 0.082 6.672 6.687 integrate_v_rspace 110 11.3 0.003 0.003 6.592 6.606 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.518 6.530 calculate_rho_elec 110 8.6 0.115 0.115 6.517 6.530 prepare_preconditioner 11 7.9 0.000 0.000 6.222 6.226 make_preconditioner 11 8.9 0.000 0.000 6.222 6.226 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.783 5.863 init_scf_run 11 5.9 0.000 0.001 5.543 5.543 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.543 5.543 dbcsr_mm_accdrv_process 17442 15.9 2.863 4.136 4.282 5.239 qs_ot_get_p 110 10.4 0.001 0.001 4.858 4.884 make_m2s 4110 13.4 0.039 0.040 4.368 4.639 make_images 4110 14.4 0.640 0.696 4.238 4.507 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.952 4.244 pw_transfer 1331 11.6 0.066 0.073 4.140 4.155 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.031 4.051 ot_diis_step 99 11.5 0.012 0.012 3.763 3.764 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.666 3.688 apply_single 110 13.6 0.000 0.000 3.666 3.688 grid_integrate_task_list 110 12.3 3.364 3.556 3.364 3.556 density_rs2pw 110 9.6 0.004 0.004 3.179 3.550 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.491 3.497 fft_wrap_pw1pw2_140 451 13.1 0.836 0.855 3.441 3.476 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.181 3.181 cp_fm_cholesky_invert 11 10.9 3.038 3.041 3.038 3.041 multiply_cannon_sync_h2d 8220 15.4 2.916 2.993 2.916 2.993 make_images_data 4110 15.4 0.038 0.043 2.494 2.929 hybrid_alltoall_any 4261 16.3 0.202 0.874 2.406 2.883 wfi_extrapolate 11 7.9 0.001 0.001 2.818 2.818 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.691 2.693 rs_pw_transfer 902 11.9 0.010 0.011 2.257 2.660 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.634 2.641 cp_fm_diag_elpa_base 48 14.0 2.575 2.601 2.632 2.640 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.635 2.637 calculate_first_density_matrix 1 7.0 0.000 0.000 2.618 2.621 fft3d_ps 1111 14.6 1.150 1.206 2.573 2.583 calculate_dm_sparse 110 9.5 0.001 0.001 2.552 2.582 grid_collocate_task_list 110 9.6 2.316 2.576 2.316 2.576 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.280 2.296 potential_pw2rs 110 12.3 0.015 0.016 2.159 2.167 mp_alltoall_d11v 2046 13.8 1.748 2.064 1.748 2.064 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.997 2.020 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.769 1.996 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.912 1.926 jit_kernel_multiply 9 15.7 1.109 1.760 1.109 1.760 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.728 1.732 cp_fm_cholesky_decompose 22 10.9 1.713 1.725 1.713 1.725 mp_allgather_i34 2055 14.4 0.546 1.674 0.546 1.674 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.528 1.656 dbcsr_complete_redistribute 325 12.2 0.560 0.581 1.484 1.589 mp_waitany 9240 13.8 1.102 1.529 1.102 1.529 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.507 1.516 qs_create_task_list 11 7.9 0.007 0.008 1.231 1.336 generate_qs_task_list 11 8.9 0.373 0.443 1.224 1.328 rs_gather_matrices 110 12.3 0.323 0.367 0.976 1.282 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.166 0.834 1.241 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.849 1.232 mp_alltoall_z22v 1111 16.6 1.188 1.223 1.188 1.223 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.148 1.167 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.944000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=792.909091, yerr=14.393525 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 1.330307E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 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 0.018 0.037 87.524 87.524 qs_mol_dyn_low 1 2.0 0.003 0.003 87.219 87.228 qs_forces 11 3.9 0.009 0.010 87.157 87.158 qs_energies 11 4.9 0.001 0.001 82.947 82.952 scf_env_do_scf 11 5.9 0.001 0.001 72.972 72.972 velocity_verlet 10 3.0 0.001 0.001 55.956 55.962 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 44.363 44.364 init_scf_loop 11 6.9 0.000 0.000 28.537 28.539 dbcsr_multiply_generic 2055 12.4 0.118 0.124 28.246 28.325 prepare_preconditioner 11 7.9 0.000 0.000 26.524 26.530 make_preconditioner 11 8.9 0.000 0.000 26.523 26.530 qs_scf_new_mos 99 7.5 0.001 0.001 26.062 26.098 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.062 26.097 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.582 25.989 ot_scf_mini 99 9.5 0.002 0.002 24.325 24.343 multiply_cannon 2055 13.4 0.344 0.362 21.271 22.157 multiply_cannon_loop 2055 14.4 0.342 0.346 19.502 19.860 cp_fm_upper_to_full 70 14.2 12.895 18.579 12.895 18.579 rebuild_ks_matrix 110 8.3 0.000 0.001 14.137 14.162 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.136 14.162 ot_mini 99 10.5 0.001 0.001 13.408 13.428 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.769 12.793 dbcsr_complete_redistribute 325 12.2 1.023 1.056 7.500 10.842 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.487 9.827 multiply_cannon_multrec 8220 15.4 4.405 4.598 9.559 9.657 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.926 9.240 qs_ot_get_derivative 99 11.5 0.001 0.001 8.946 8.968 mp_alltoall_i22 605 13.7 5.535 8.890 5.535 8.890 mp_waitall_1 84994 16.7 7.373 8.125 7.373 8.125 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.775 7.815 calculate_rho_elec 110 8.6 0.227 0.227 7.775 7.815 sum_up_and_integrate 110 10.3 0.150 0.151 7.390 7.405 integrate_v_rspace 110 11.3 0.004 0.004 7.239 7.254 qs_ot_get_p 110 10.4 0.001 0.001 5.764 5.788 make_m2s 4110 13.4 0.043 0.043 5.268 5.758 init_scf_run 11 5.9 0.000 0.001 5.708 5.709 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.708 5.708 make_images 4110 14.4 0.882 0.934 5.079 5.568 dbcsr_mm_accdrv_process 11614 15.7 3.248 3.589 5.013 5.286 cp_fm_cholesky_invert 11 10.9 5.181 5.186 5.181 5.186 pw_transfer 1331 11.6 0.075 0.076 5.072 5.078 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.576 5.042 apply_single 110 13.6 0.000 0.000 4.576 5.042 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.955 4.961 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.557 4.947 ot_diis_step 99 11.5 0.015 0.015 4.447 4.447 fft_wrap_pw1pw2_140 451 13.1 1.335 1.341 4.314 4.320 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.257 4.264 multiply_cannon_sync_h2d 8220 15.4 3.948 3.954 3.948 3.954 density_rs2pw 110 9.6 0.004 0.004 3.775 3.828 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.810 3.810 grid_integrate_task_list 110 12.3 3.682 3.753 3.682 3.753 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.663 3.667 hybrid_alltoall_any 4261 16.3 0.258 0.559 2.857 3.596 make_images_data 4110 15.4 0.041 0.044 2.881 3.514 wfi_extrapolate 11 7.9 0.001 0.001 3.317 3.317 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.814 3.253 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.191 3.191 cp_fm_diag_elpa_base 48 14.0 2.611 2.848 3.189 3.189 calculate_dm_sparse 110 9.5 0.001 0.001 3.091 3.111 fft3d_ps 1111 14.6 1.306 1.323 2.886 2.898 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.837 2.839 grid_collocate_task_list 110 9.6 2.673 2.687 2.673 2.687 potential_pw2rs 110 12.3 0.021 0.022 2.480 2.482 rs_pw_transfer 902 11.9 0.011 0.011 2.374 2.411 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.373 2.385 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.351 2.359 calculate_first_density_matrix 1 7.0 0.000 0.000 2.267 2.268 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.186 2.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.090 2.175 cp_fm_cholesky_decompose 22 10.9 2.041 2.060 2.041 2.060 mp_alltoall_d11v 2046 13.8 1.908 2.005 1.908 2.005 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.968 1.970 qs_create_task_list 11 7.9 0.001 0.001 1.880 1.928 generate_qs_task_list 11 8.9 0.730 0.784 1.880 1.927 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.524000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1203.000000, yerr=46.567644 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/15/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 1.103326E+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 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 630.538240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881156E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148350408 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57371. MP_Allreduce 11154 793. MP_Sync 87 MP_Alltoall 2242 3013135. MP_SendRecv 24510 18752. MP_ISendRecv 24510 18752. MP_Wait 42802 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 210.585 210.587 qs_mol_dyn_low 1 2.0 0.004 0.007 209.996 210.009 qs_forces 11 3.9 0.009 0.048 209.876 209.878 qs_energies 11 4.9 0.001 0.001 204.144 204.166 scf_env_do_scf 11 5.9 0.001 0.001 187.290 187.294 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 166.318 166.320 velocity_verlet 10 3.0 0.002 0.011 126.491 126.493 dbcsr_multiply_generic 2527 12.6 0.178 0.181 125.537 125.932 qs_scf_new_mos 118 7.6 0.001 0.001 125.284 125.577 qs_scf_loop_do_ot 118 8.6 0.001 0.001 125.283 125.577 ot_scf_mini 118 9.6 0.003 0.004 118.565 118.857 multiply_cannon 2527 13.6 0.246 0.270 101.991 103.317 multiply_cannon_loop 2527 14.6 2.087 2.159 99.713 100.953 ot_mini 118 10.6 0.001 0.002 66.117 66.404 multiply_cannon_multrec 60648 15.6 33.628 35.499 41.779 43.497 qs_ot_get_derivative 118 11.6 0.001 0.002 41.206 41.512 rebuild_ks_matrix 129 8.3 0.001 0.001 34.438 34.724 qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.017 34.437 34.723 mp_waitall_1 269254 16.5 28.944 32.045 28.944 32.045 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.902 31.180 qs_ot_get_p 129 10.4 0.001 0.001 30.234 30.563 multiply_cannon_sync_h2d 60648 15.6 27.769 29.270 27.769 29.270 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.497 25.289 apply_single 129 13.6 0.001 0.001 24.496 25.289 ot_diis_step 118 11.6 0.008 0.010 24.673 24.674 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.435 23.503 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.918 20.920 init_scf_loop 11 6.9 0.000 0.001 20.889 20.890 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.279 19.511 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.878 17.908 cp_fm_diag_elpa_base 83 14.4 17.805 17.850 17.873 17.905 multiply_cannon_metrocomm3 60648 15.6 0.114 0.120 15.859 17.815 prepare_preconditioner 11 7.9 0.000 0.000 16.189 16.252 make_preconditioner 11 8.9 0.000 0.000 16.189 16.252 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.402 15.612 sum_up_and_integrate 129 10.3 0.090 0.108 14.716 14.732 integrate_v_rspace 129 11.3 0.004 0.004 14.626 14.643 make_m2s 5054 13.6 0.106 0.115 14.090 14.535 qs_rho_update_rho_low 129 7.7 0.001 0.002 14.248 14.380 calculate_rho_elec 129 8.7 0.047 0.065 14.248 14.379 make_images 5054 14.6 0.406 0.425 13.910 14.364 init_scf_run 11 5.9 0.000 0.001 12.634 12.635 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.634 12.634 density_rs2pw 129 9.7 0.006 0.007 7.410 10.701 rs_pw_transfer 1054 12.0 0.017 0.019 6.190 9.498 mp_sum_l 8010 12.9 8.181 9.311 8.181 9.311 cp_fm_cholesky_invert 11 10.9 9.269 9.277 9.269 9.277 wfi_extrapolate 11 7.9 0.001 0.001 9.254 9.254 calculate_dm_sparse 129 9.5 0.001 0.001 8.546 8.629 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.427 8.544 dbcsr_mm_accdrv_process 125468 16.2 3.088 3.296 7.705 8.283 pw_transfer 1559 11.6 0.076 0.091 8.065 8.256 fft_wrap_pw1pw2 1301 12.7 0.011 0.013 7.860 8.055 qs_ot_get_orbitals 118 10.6 0.001 0.001 7.943 8.009 make_images_data 5054 15.6 0.068 0.076 6.960 7.966 multiply_cannon_metrocomm1 60648 15.6 0.091 0.095 6.213 7.788 grid_integrate_task_list 129 12.3 7.125 7.570 7.125 7.570 hybrid_alltoall_any 5240 16.5 0.295 2.282 6.078 7.402 fft_wrap_pw1pw2_140 527 13.2 1.289 1.333 6.791 7.001 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.799 6.809 mp_waitany 16140 13.9 2.780 6.172 2.780 6.172 mp_alltoall_d11v 2423 14.1 4.428 6.033 4.428 6.033 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.913 5.986 grid_collocate_task_list 129 9.7 4.716 5.977 4.716 5.977 fft3d_ps 1301 14.7 2.154 2.816 5.598 5.938 rs_pw_transfer_RS2PW_140 140 11.5 0.285 0.307 2.195 5.501 potential_pw2rs 129 12.3 0.009 0.011 4.946 4.977 cp_fm_cholesky_decompose 22 10.9 4.706 4.719 4.706 4.719 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=210.587000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.545455, yerr=6.050750 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 839.000064E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58290. MP_Allreduce 11071 960. MP_Sync 86 MP_Alltoall 1955 5616370. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.051 0.090 190.645 190.646 qs_mol_dyn_low 1 2.0 0.003 0.004 190.150 190.164 qs_forces 11 3.9 0.004 0.005 190.067 190.069 qs_energies 11 4.9 0.008 0.030 183.144 183.156 scf_env_do_scf 11 5.9 0.001 0.001 166.568 166.578 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.238 133.242 velocity_verlet 10 3.0 0.001 0.001 119.378 119.380 dbcsr_multiply_generic 2485 12.5 0.187 0.193 96.361 97.530 qs_scf_new_mos 116 7.6 0.001 0.001 93.300 93.793 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.299 93.792 ot_scf_mini 116 9.6 0.004 0.005 88.528 89.063 multiply_cannon 2485 13.5 0.469 0.521 76.529 80.668 multiply_cannon_loop 2485 14.5 1.240 1.280 73.548 76.528 ot_mini 116 10.6 0.001 0.001 49.479 49.960 mp_waitall_1 212858 16.6 24.506 37.825 24.506 37.825 multiply_cannon_multrec 29820 15.5 21.706 27.132 31.240 36.825 rebuild_ks_matrix 127 8.3 0.001 0.001 33.238 33.706 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 33.237 33.705 init_scf_loop 11 6.9 0.005 0.038 33.235 33.239 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.795 30.219 prepare_preconditioner 11 7.9 0.000 0.001 28.752 28.844 make_preconditioner 11 8.9 0.000 0.002 28.752 28.844 qs_ot_get_derivative 116 11.6 0.001 0.002 27.629 28.155 make_full_inverse_cholesky 11 9.9 0.000 0.001 27.417 27.955 multiply_cannon_metrocomm3 29820 15.5 0.090 0.095 15.796 27.803 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.910 23.053 apply_single 127 13.6 0.001 0.001 21.910 23.052 qs_ot_get_p 127 10.4 0.001 0.002 21.104 21.720 ot_diis_step 116 11.6 0.014 0.014 21.675 21.678 multiply_cannon_sync_h2d 29820 15.5 19.028 21.367 19.028 21.367 cp_fm_cholesky_invert 11 10.9 16.929 16.942 16.929 16.942 qs_ot_p2m_diag 82 11.4 0.186 0.213 16.342 16.380 make_m2s 4970 13.5 0.093 0.100 14.149 15.415 make_images 4970 14.5 1.155 1.338 13.936 15.204 cp_dbcsr_syevd 82 12.4 0.006 0.006 15.200 15.201 sum_up_and_integrate 127 10.3 0.115 0.134 14.824 14.862 integrate_v_rspace 127 11.3 0.004 0.004 14.709 14.752 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.195 14.225 calculate_rho_elec 127 8.7 0.088 0.105 14.194 14.224 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.074 12.108 cp_fm_diag_elpa_base 82 14.4 11.818 11.899 12.068 12.105 init_scf_run 11 5.9 0.000 0.001 11.640 11.642 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.640 11.641 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.784 11.164 multiply_cannon_metrocomm4 27335 15.5 0.104 0.119 3.729 10.450 make_images_data 4970 15.5 0.064 0.072 8.578 10.115 mp_irecv_dv 68888 16.3 3.529 10.056 3.529 10.056 density_rs2pw 127 9.7 0.007 0.007 7.522 9.978 dbcsr_mm_accdrv_process 61726 16.2 4.445 5.488 8.998 9.584 hybrid_alltoall_any 5155 16.4 0.341 1.516 7.335 9.502 pw_transfer 1535 11.6 0.086 0.097 8.869 8.935 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.645 8.714 wfi_extrapolate 11 7.9 0.001 0.001 8.475 8.475 rs_pw_transfer 1038 11.9 0.014 0.016 5.861 8.330 fft_wrap_pw1pw2_140 519 13.2 1.325 1.345 7.607 7.689 grid_integrate_task_list 127 12.3 7.133 7.563 7.133 7.563 cp_fm_cholesky_decompose 22 10.9 6.955 7.025 6.955 7.025 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.198 6.916 calculate_dm_sparse 127 9.5 0.001 0.001 6.426 6.578 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.118 6.127 fft3d_ps 1281 14.7 2.787 2.959 5.973 6.037 grid_collocate_task_list 127 9.7 4.745 5.900 4.745 5.900 mp_sum_l 7884 12.9 3.922 5.672 3.922 5.672 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.312 5.387 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.246 5.372 potential_pw2rs 127 12.3 0.016 0.019 5.086 5.120 mp_waitany 11660 13.9 2.510 5.030 2.510 5.030 mp_alltoall_d11v 2401 14.1 4.210 4.922 4.210 4.922 rs_pw_transfer_RS2PW_140 138 11.5 0.348 0.378 2.108 4.565 mp_allgather_i34 2485 14.5 1.568 4.527 1.568 4.527 mp_sum_d 4449 12.1 2.691 4.126 2.691 4.126 dbcsr_complete_redistribute 393 12.7 0.780 0.879 3.181 4.040 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.858 3.914 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.646000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=799.000000, yerr=3.384456 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+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 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 943.972352E+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 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58198. 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 0.045 0.066 177.470 177.471 qs_mol_dyn_low 1 2.0 0.003 0.003 176.983 176.995 qs_forces 11 3.9 0.004 0.005 176.313 176.319 qs_energies 11 4.9 0.001 0.001 169.617 169.628 scf_env_do_scf 11 5.9 0.001 0.001 153.957 153.958 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 118.547 118.547 velocity_verlet 10 3.0 0.001 0.002 113.642 113.662 dbcsr_multiply_generic 2485 12.5 0.177 0.182 81.268 82.351 qs_scf_new_mos 116 7.6 0.001 0.001 80.136 80.483 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.135 80.482 ot_scf_mini 116 9.6 0.003 0.004 76.027 76.395 multiply_cannon 2485 13.5 0.495 0.511 61.284 66.065 multiply_cannon_loop 2485 14.5 0.857 0.889 58.384 60.790 ot_mini 116 10.6 0.001 0.001 42.485 42.871 init_scf_loop 11 6.9 0.000 0.000 35.301 35.302 mp_waitall_1 169034 16.6 25.569 34.975 25.569 34.975 rebuild_ks_matrix 127 8.3 0.001 0.001 30.870 31.281 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.023 30.870 31.281 prepare_preconditioner 11 7.9 0.000 0.000 31.217 31.266 make_preconditioner 11 8.9 0.000 0.000 31.217 31.266 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.829 30.240 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.722 28.103 multiply_cannon_multrec 19880 15.5 13.315 16.428 21.898 24.943 multiply_cannon_metrocomm3 19880 15.5 0.058 0.060 15.505 24.787 qs_ot_get_derivative 116 11.6 0.001 0.002 22.700 23.060 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.940 21.000 apply_single 127 13.6 0.001 0.001 19.939 21.000 ot_diis_step 116 11.6 0.017 0.018 19.679 19.680 qs_ot_get_p 127 10.4 0.001 0.001 19.017 19.463 multiply_cannon_sync_h2d 19880 15.5 14.014 15.900 14.014 15.900 make_m2s 4970 13.5 0.082 0.088 14.992 15.740 make_images 4970 14.5 1.169 1.258 14.758 15.506 qs_ot_p2m_diag 82 11.4 0.262 0.269 14.795 14.811 sum_up_and_integrate 127 10.3 0.131 0.144 14.757 14.787 integrate_v_rspace 127 11.3 0.004 0.004 14.626 14.653 cp_fm_cholesky_invert 11 10.9 14.594 14.603 14.594 14.603 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.517 14.547 calculate_rho_elec 127 8.7 0.131 0.146 14.517 14.546 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.764 13.765 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.686 10.695 cp_fm_diag_elpa_base 82 14.4 10.267 10.421 10.682 10.691 init_scf_run 11 5.9 0.000 0.001 10.584 10.584 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.584 10.584 make_images_data 4970 15.5 0.058 0.066 9.364 10.530 hybrid_alltoall_any 5155 16.4 0.433 1.982 8.084 9.829 density_rs2pw 127 9.7 0.006 0.007 7.317 9.338 multiply_cannon_metrocomm4 17395 15.5 0.062 0.072 3.468 9.235 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.892 9.170 pw_transfer 1535 11.6 0.086 0.102 8.987 9.082 mp_irecv_dv 49801 16.2 3.347 8.992 3.347 8.992 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.764 8.864 dbcsr_mm_accdrv_process 41158 16.2 4.288 4.675 8.045 8.150 fft_wrap_pw1pw2_140 519 13.2 1.403 1.434 7.737 7.851 grid_integrate_task_list 127 12.3 7.213 7.708 7.213 7.708 wfi_extrapolate 11 7.9 0.001 0.001 7.523 7.523 cp_fm_cholesky_decompose 22 10.9 7.505 7.523 7.505 7.523 rs_pw_transfer 1038 11.9 0.013 0.015 5.366 7.394 cp_fm_upper_to_full 104 14.8 5.697 7.236 5.697 7.236 dbcsr_complete_redistribute 393 12.7 1.169 1.197 4.541 6.324 fft3d_ps 1281 14.7 2.719 2.939 5.903 5.974 grid_collocate_task_list 127 9.7 4.943 5.871 4.943 5.871 calculate_dm_sparse 127 9.5 0.001 0.001 5.707 5.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.443 5.448 mp_alltoall_d11v 2401 14.1 4.360 5.214 4.360 5.214 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.543 5.210 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.345 5.122 potential_pw2rs 127 12.3 0.021 0.024 4.876 4.895 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.545 4.712 mp_allgather_i34 2485 14.5 1.437 4.579 1.437 4.579 mp_waitany 11660 13.9 2.390 4.501 2.390 4.501 mp_sum_l 7884 12.9 3.181 4.499 3.181 4.499 transfer_fm_to_dbcsr 11 9.9 0.020 0.030 2.369 4.085 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.021 4.061 rs_pw_transfer_RS2PW_140 138 11.5 0.328 0.345 1.933 3.960 mp_alltoall_i22 712 14.1 1.965 3.858 1.965 3.858 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 3.795 3.796 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.648 3.692 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.471000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=896.636364, yerr=9.441424 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 4.387845E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 6033792 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.1 marketing flops 145.664755E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 1.141416E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155960 MPI messages size (bytes): total size 2.039892E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.764674E+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 323584 36561747968 131072 < size <= 4194304 723224 792350162944 4194304 < size <= 16777216 70800 669922351760 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 57660. MP_Allreduce 11179 1079. MP_Sync 88 MP_Alltoall 1724 12509527. 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 0.034 0.047 190.849 190.850 qs_mol_dyn_low 1 2.0 0.003 0.003 190.447 190.460 qs_forces 11 3.9 0.004 0.004 189.790 189.797 qs_energies 11 4.9 0.001 0.001 182.565 182.574 scf_env_do_scf 11 5.9 0.001 0.001 165.816 165.824 velocity_verlet 10 3.0 0.001 0.001 127.112 127.138 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.885 118.886 qs_scf_new_mos 118 7.6 0.001 0.001 80.821 81.134 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.820 81.133 dbcsr_multiply_generic 2535 12.6 0.187 0.194 79.606 80.600 ot_scf_mini 118 9.6 0.003 0.004 76.292 76.576 multiply_cannon 2535 13.6 0.562 0.599 54.979 58.163 multiply_cannon_loop 2535 14.6 1.203 1.228 51.303 53.518 init_scf_loop 11 6.9 0.000 0.000 46.808 46.809 ot_mini 118 10.6 0.001 0.001 42.579 42.863 prepare_preconditioner 11 7.9 0.000 0.000 42.674 42.705 make_preconditioner 11 8.9 0.000 0.000 42.674 42.705 make_full_inverse_cholesky 11 9.9 0.011 0.023 36.249 41.228 multiply_cannon_multrec 30420 15.6 14.095 19.534 26.076 31.268 rebuild_ks_matrix 129 8.3 0.001 0.001 30.300 30.627 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 30.300 30.626 mp_waitall_1 149508 16.7 17.493 27.885 17.493 27.885 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.301 27.592 qs_ot_get_derivative 118 11.6 0.001 0.002 22.693 22.989 make_m2s 5070 13.6 0.099 0.102 20.287 21.331 make_images 5070 14.6 1.955 2.247 19.977 21.020 qs_ot_get_p 129 10.4 0.001 0.001 19.879 20.202 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.196 20.016 apply_single 129 13.6 0.001 0.001 19.195 20.015 ot_diis_step 118 11.6 0.018 0.019 19.769 19.771 cp_fm_upper_to_full 106 14.8 11.498 16.886 11.498 16.886 cp_fm_cholesky_invert 11 10.9 16.496 16.505 16.496 16.505 qs_ot_p2m_diag 84 11.4 0.347 0.395 15.756 15.809 multiply_cannon_metrocomm3 30420 15.6 0.048 0.051 6.604 15.264 sum_up_and_integrate 129 10.3 0.141 0.153 14.977 15.003 integrate_v_rspace 129 11.3 0.004 0.004 14.836 14.866 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.815 14.849 calculate_rho_elec 129 8.7 0.177 0.194 14.815 14.848 cp_dbcsr_syevd 84 12.4 0.005 0.006 14.452 14.454 dbcsr_complete_redistribute 397 12.7 1.499 1.614 9.045 12.760 multiply_cannon_sync_h2d 30420 15.6 11.743 12.712 11.743 12.712 make_images_data 5070 15.6 0.063 0.068 10.912 12.669 dbcsr_mm_accdrv_process 62852 16.2 7.406 8.425 11.546 12.154 hybrid_alltoall_any 5257 16.5 0.531 2.242 9.822 11.927 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.655 11.374 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.317 11.332 cp_fm_diag_elpa_base 84 14.4 10.333 10.667 11.311 11.325 init_scf_run 11 5.9 0.000 0.001 10.857 10.858 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.857 10.858 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.402 10.057 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.422 9.634 pw_transfer 1559 11.6 0.088 0.101 9.301 9.387 mp_alltoall_i22 720 14.1 5.579 9.273 5.579 9.273 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.072 9.164 density_rs2pw 129 9.7 0.006 0.007 7.136 8.554 fft_wrap_pw1pw2_140 527 13.2 1.572 1.608 8.059 8.156 grid_integrate_task_list 129 12.3 7.560 7.880 7.560 7.880 wfi_extrapolate 11 7.9 0.001 0.001 7.747 7.747 cp_fm_cholesky_decompose 22 10.9 7.581 7.735 7.581 7.735 multiply_cannon_metrocomm4 25350 15.6 0.081 0.094 2.885 7.330 mp_irecv_dv 76889 16.2 2.733 7.051 2.733 7.051 rs_pw_transfer 1054 12.0 0.013 0.015 4.837 6.346 calculate_dm_sparse 129 9.5 0.001 0.001 6.206 6.311 mp_alltoall_d11v 2429 14.1 4.992 6.262 4.992 6.262 fft3d_ps 1301 14.7 2.859 2.944 5.971 6.041 grid_collocate_task_list 129 9.7 5.189 5.923 5.189 5.923 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.431 5.483 potential_pw2rs 129 12.3 0.023 0.024 4.673 4.692 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.349 4.435 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.404 4.405 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.343 4.400 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.213 4.267 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.850000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1083.000000, yerr=14.572702 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 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 11528891191296 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 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.485533E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 11057 1167. MP_Sync 87 MP_Alltoall 1712 18838210. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.034 187.577 187.578 qs_mol_dyn_low 1 2.0 0.003 0.003 187.141 187.153 qs_forces 11 3.9 0.004 0.004 186.693 186.700 qs_energies 11 4.9 0.001 0.001 178.916 178.930 scf_env_do_scf 11 5.9 0.001 0.001 160.901 160.905 velocity_verlet 10 3.0 0.001 0.001 122.724 122.750 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 121.594 121.595 qs_scf_new_mos 117 7.6 0.001 0.001 81.670 81.778 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.670 81.778 ot_scf_mini 117 9.6 0.003 0.004 77.161 77.230 dbcsr_multiply_generic 2507 12.6 0.182 0.194 75.548 75.956 multiply_cannon 2507 13.6 0.582 0.625 54.722 58.523 multiply_cannon_loop 2507 14.6 0.449 0.460 49.915 50.777 ot_mini 117 10.6 0.001 0.001 40.885 40.964 init_scf_loop 11 6.9 0.000 0.000 39.150 39.151 prepare_preconditioner 11 7.9 0.000 0.000 35.178 35.211 make_preconditioner 11 8.9 0.000 0.000 35.178 35.211 mp_waitall_1 125778 16.7 26.748 33.816 26.748 33.816 make_full_inverse_cholesky 11 9.9 0.017 0.027 33.034 33.340 rebuild_ks_matrix 128 8.3 0.001 0.001 30.668 30.773 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 30.668 30.772 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.763 27.857 qs_ot_get_p 128 10.4 0.001 0.001 23.290 23.399 qs_ot_get_derivative 117 11.6 0.001 0.002 20.984 21.057 multiply_cannon_multrec 10028 15.6 10.437 14.127 17.734 20.742 cp_fm_cholesky_invert 11 10.9 20.200 20.207 20.200 20.207 ot_diis_step 117 11.6 0.020 0.022 19.829 19.829 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.443 19.602 apply_single 128 13.6 0.001 0.001 19.443 19.601 make_m2s 5014 13.6 0.067 0.071 16.942 19.452 qs_ot_p2m_diag 83 11.4 0.496 0.504 19.124 19.151 make_images 5014 14.6 2.305 2.759 16.635 19.145 multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 11.756 18.387 cp_dbcsr_syevd 83 12.4 0.005 0.006 17.837 17.842 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.168 16.224 calculate_rho_elec 128 8.7 0.259 0.270 16.167 16.223 sum_up_and_integrate 128 10.3 0.181 0.191 15.790 15.835 integrate_v_rspace 128 11.3 0.004 0.004 15.609 15.662 cp_fm_diag_elpa 83 13.4 0.000 0.000 14.296 14.304 cp_fm_diag_elpa_base 83 14.4 13.997 14.125 14.287 14.295 make_images_data 5014 15.6 0.051 0.060 10.171 12.869 hybrid_alltoall_any 5200 16.5 0.848 3.857 9.864 12.405 multiply_cannon_sync_h2d 10028 15.6 11.593 11.939 11.593 11.939 init_scf_run 11 5.9 0.000 0.001 11.017 11.017 scf_env_initial_rho_setup 11 6.9 0.002 0.003 11.016 11.017 pw_transfer 1547 11.6 0.087 0.098 9.877 9.924 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.649 9.705 cp_fm_cholesky_decompose 22 10.9 9.240 9.364 9.240 9.364 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.619 8.667 fft_wrap_pw1pw2_140 523 13.2 1.918 1.955 8.372 8.430 density_rs2pw 128 9.7 0.006 0.006 7.517 8.405 grid_integrate_task_list 128 12.3 7.745 8.291 7.745 8.291 multiply_cannon_metrocomm1 10028 15.6 0.029 0.029 5.168 7.980 wfi_extrapolate 11 7.9 0.001 0.001 7.943 7.943 dbcsr_mm_accdrv_process 20762 16.1 2.676 3.398 6.931 7.581 mp_allgather_i34 2507 14.6 3.011 7.172 3.011 7.172 mp_alltoall_d11v 2415 14.1 5.528 6.282 5.528 6.282 calculate_dm_sparse 128 9.5 0.001 0.001 6.171 6.268 fft3d_ps 1291 14.7 2.762 2.842 6.117 6.178 grid_collocate_task_list 128 9.7 5.468 6.137 5.468 6.137 rs_pw_transfer 1046 11.9 0.013 0.013 5.094 5.978 dbcsr_complete_redistribute 395 12.7 2.137 2.191 5.476 5.922 qs_energies_init_hamiltonians 11 5.9 0.005 0.008 5.319 5.321 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.296 5.315 potential_pw2rs 128 12.3 0.027 0.027 5.054 5.082 multiply_cannon_metrocomm4 7521 15.6 0.023 0.027 1.872 4.248 mp_irecv_dv 28860 15.9 1.838 4.180 1.838 4.180 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.112 4.137 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.531 3.880 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.560 3.869 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.816 3.841 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.733 3.834 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.805 3.817 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=187.578000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1396.090909, yerr=35.640770 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1399803918336 0.0% 0.0% 100.0% flops 32 x 32 x 32 1906965479424 0.0% 0.0% 100.0% flops 22 x 9 x 32 1943685697536 0.0% 0.0% 100.0% flops 9 x 22 x 32 1949312876544 0.0% 0.0% 100.0% flops 22 x 22 x 32 2694948675584 0.0% 0.0% 100.0% flops 32 x 32 x 9 4338990710784 0.0% 0.0% 100.0% flops 32 x 32 x 22 5303210868736 0.0% 0.0% 100.0% flops 9 x 32 x 32 5347334946816 0.0% 0.0% 100.0% flops 22 x 32 x 32 6535631601664 0.0% 0.0% 100.0% flops 9 x 32 x 9 11360512217088 0.0% 0.0% 100.0% flops 22 x 32 x 9 14909202468864 0.0% 0.0% 100.0% flops 9 x 32 x 22 14909202468864 0.0% 0.0% 100.0% flops 22 x 32 x 22 19481731219456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.080533E+12 0.0% 0.0% 100.0% flops max/rank 11.516853E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6655091424 0.0% 0.0% 100.0% number of processed stacks 1931936 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.8 marketing flops 142.438295E+12 ------------------------------------------------------------------------------- # multiplications 2464 max memory usage/rank 3.151057E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 98560 MPI messages size (bytes): total size 1.118682E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.350261E+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 44368 34435235840 4194304 < size <= 16777216 43616 373376942080 16777216 < size 9960 710866973136 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 58743. MP_Allreduce 11152 1503. MP_Sync 87 MP_Alltoall 1688 36934176. MP_SendRecv 1764 218624. MP_ISendRecv 1764 218624. MP_Wait 9654 MP_ISend 6312 1080635. MP_IRecv 6312 1080635. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.075 313.749 313.750 qs_mol_dyn_low 1 2.0 0.003 0.003 312.846 313.097 qs_forces 11 3.9 0.004 0.004 312.713 312.717 qs_energies 11 4.9 0.001 0.001 303.187 303.198 scf_env_do_scf 11 5.9 0.001 0.001 280.189 280.202 velocity_verlet 10 3.0 0.001 0.001 223.440 223.448 scf_env_do_scf_inner_loop 115 6.6 0.003 0.008 149.009 149.012 init_scf_loop 11 6.9 0.000 0.000 130.916 130.921 prepare_preconditioner 11 7.9 0.000 0.000 125.818 125.848 make_preconditioner 11 8.9 0.000 0.000 125.818 125.848 make_full_inverse_cholesky 11 9.9 0.037 0.039 101.257 122.827 qs_scf_new_mos 115 7.6 0.001 0.001 97.553 97.806 qs_scf_loop_do_ot 115 8.6 0.001 0.001 97.553 97.805 ot_scf_mini 115 9.6 0.003 0.004 92.774 92.893 dbcsr_multiply_generic 2464 12.5 0.209 0.222 84.263 85.265 cp_fm_upper_to_full 105 14.8 53.587 77.104 53.587 77.104 multiply_cannon 2464 13.5 0.698 0.763 57.824 59.269 multiply_cannon_loop 2464 14.5 0.468 0.475 53.933 56.467 ot_mini 115 10.6 0.001 0.001 45.972 46.142 dbcsr_complete_redistribute 395 12.7 3.967 4.013 30.432 43.484 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.938 39.941 rebuild_ks_matrix 126 8.3 0.001 0.001 38.585 38.790 qs_ks_build_kohn_sham_matrix 126 9.3 0.017 0.017 38.584 38.790 transfer_fm_to_dbcsr 11 9.9 0.032 0.033 24.514 37.294 cp_fm_cholesky_invert 11 10.9 36.915 36.923 36.915 36.923 qs_ks_update_qs_env 126 7.6 0.001 0.001 35.407 35.592 mp_alltoall_i22 712 14.1 22.305 35.485 22.305 35.485 mp_waitall_1 101902 16.8 28.428 34.133 28.428 34.133 qs_ot_get_p 126 10.4 0.001 0.001 31.414 31.542 qs_ot_p2m_diag 83 11.4 0.879 0.884 26.918 26.969 qs_ot_get_derivative 115 11.6 0.002 0.002 25.854 25.990 cp_dbcsr_syevd 83 12.4 0.006 0.006 24.997 24.999 make_m2s 4928 13.5 0.074 0.076 20.929 22.031 make_images 4928 14.5 3.713 3.828 20.456 21.562 cp_fm_diag_elpa 83 13.4 0.000 0.000 21.319 21.319 cp_fm_diag_elpa_base 83 14.4 16.789 18.484 21.314 21.314 qs_rho_update_rho_low 126 7.7 0.001 0.001 21.236 21.256 calculate_rho_elec 126 8.7 0.474 0.474 21.235 21.255 multiply_cannon_metrocomm3 9856 15.5 0.023 0.025 18.105 20.528 sum_up_and_integrate 126 10.3 0.317 0.321 20.129 20.204 ot_diis_step 115 11.6 0.022 0.022 20.050 20.050 integrate_v_rspace 126 11.3 0.004 0.004 19.812 19.889 apply_preconditioner_dbcsr 126 12.6 0.000 0.000 19.021 19.534 apply_single 126 13.6 0.001 0.001 19.021 19.533 multiply_cannon_multrec 9856 15.5 10.376 12.099 17.735 17.826 multiply_cannon_sync_h2d 9856 15.5 15.412 15.426 15.412 15.426 make_images_data 4928 15.5 0.057 0.062 11.230 13.512 hybrid_alltoall_any 5114 16.4 1.289 2.989 11.041 13.299 init_scf_run 11 5.9 0.000 0.001 12.898 12.898 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.897 12.898 pw_transfer 1523 11.6 0.091 0.091 12.149 12.166 fft_wrap_pw1pw2 1271 12.7 0.011 0.011 11.913 11.928 cp_fm_cholesky_decompose 22 10.9 10.699 10.722 10.699 10.722 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.496 10.612 fft_wrap_pw1pw2_140 515 13.2 3.027 3.050 10.450 10.471 mp_alltoall_d11v 2399 14.1 8.870 9.788 8.870 9.788 wfi_extrapolate 11 7.9 0.001 0.001 9.618 9.618 dbcsr_mm_accdrv_process 20422 16.0 3.754 5.478 7.124 8.963 density_rs2pw 126 9.7 0.005 0.005 8.715 8.880 grid_integrate_task_list 126 12.3 8.474 8.664 8.474 8.664 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.004 8.005 fft3d_ps 1271 14.7 2.794 2.817 7.061 7.104 calculate_dm_sparse 126 9.5 0.001 0.001 6.673 6.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.539 6.606 grid_collocate_task_list 126 9.7 6.345 6.413 6.345 6.413 rs_scatter_matrices 137 9.7 3.656 4.698 6.159 6.388 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.220 6.327 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=313.750000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2843.090909, yerr=163.250758 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 1.259344E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 27522563. 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 0.039 0.252 85.503 85.515 qs_energies 1 2.0 0.000 0.000 84.690 84.705 ls_scf 1 3.0 0.000 0.000 83.807 83.821 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.418 72.609 multiply_cannon 111 7.7 0.017 0.020 55.870 57.268 multiply_cannon_loop 111 8.7 0.214 0.228 52.438 54.016 ls_scf_main 1 4.0 0.000 0.000 52.457 52.458 density_matrix_trs4 2 5.0 0.002 0.003 47.013 47.091 ls_scf_init_scf 1 4.0 0.000 0.002 28.394 28.399 ls_scf_init_matrix_S 1 5.0 0.000 0.002 27.173 27.226 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.019 25.040 mp_waitall_1 11031 10.9 21.455 24.664 21.455 24.664 multiply_cannon_multrec 2664 9.7 8.244 9.023 15.650 17.432 multiply_cannon_sync_h2d 2664 9.7 14.164 15.946 14.164 15.946 make_m2s 222 7.7 0.009 0.011 12.957 13.496 make_images 222 8.7 0.101 0.111 12.935 13.476 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.021 12.900 make_images_data 222 9.7 0.005 0.006 7.514 8.045 dbcsr_mm_accdrv_process 4760 10.4 0.507 0.635 7.022 7.967 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.251 7.569 hybrid_alltoall_any 227 10.6 0.219 1.836 6.472 7.435 dbcsr_mm_accdrv_process_sort 4760 11.4 6.316 7.215 6.316 7.215 calculate_norms 4752 9.8 5.635 6.247 5.635 6.247 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.809 4.950 mp_sum_l 887 5.1 3.257 4.462 3.257 4.462 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.064 3.579 mp_irecv_dv 6231 10.9 2.047 3.553 2.047 3.553 arnoldi_extremal 4 6.8 0.000 0.001 3.394 3.415 arnoldi_normal_ev 4 7.8 0.001 0.003 3.394 3.415 build_subspace 16 8.4 0.009 0.012 3.301 3.304 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.268 3.216 make_images_sizes 222 9.7 0.000 0.000 0.710 3.207 mp_alltoall_i44 222 10.7 0.710 3.207 0.710 3.207 ls_scf_post 1 4.0 0.000 0.000 2.955 2.970 ls_scf_store_result 1 5.0 0.000 0.000 2.771 2.813 dbcsr_special_finalize 555 9.7 0.005 0.006 2.374 2.750 dbcsr_merge_single_wm 555 10.7 0.458 0.591 2.365 2.742 make_images_pack 222 9.7 2.209 2.644 2.211 2.646 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.397 2.625 dbcsr_sort_data 658 11.4 2.165 2.467 2.165 2.467 dbcsr_matrix_vector_mult_local 304 10.0 2.055 2.446 2.057 2.448 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.358 2.417 buffer_matrices_ensure_size 222 8.7 1.758 2.084 1.758 2.084 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.805 1.810 rebuild_ks_matrix 3 7.3 0.000 0.000 1.796 1.800 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.796 1.800 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.515000, 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/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 2.082009E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 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 0.051 0.156 91.983 91.991 qs_energies 1 2.0 0.000 0.000 91.242 91.256 ls_scf 1 3.0 0.000 0.001 89.900 89.912 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.537 75.863 multiply_cannon 111 7.7 0.028 0.040 53.413 57.211 ls_scf_main 1 4.0 0.000 0.005 55.190 55.191 multiply_cannon_loop 111 8.7 0.117 0.123 50.115 53.070 density_matrix_trs4 2 5.0 0.002 0.010 49.377 49.582 ls_scf_init_scf 1 4.0 0.006 0.017 31.140 31.141 ls_scf_init_matrix_S 1 5.0 0.004 0.015 29.891 30.004 mp_waitall_1 9105 10.9 21.259 29.797 21.259 29.797 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.457 27.472 multiply_cannon_multrec 1332 9.7 13.138 16.619 22.448 27.095 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.727 20.764 make_m2s 222 7.7 0.008 0.009 15.509 16.241 make_images 222 8.7 1.583 1.973 15.479 16.210 dbcsr_mm_accdrv_process 4041 10.4 0.286 0.447 8.913 10.415 dbcsr_mm_accdrv_process_sort 4041 11.4 8.507 9.993 8.507 9.993 make_images_data 222 9.7 0.004 0.005 8.877 9.943 hybrid_alltoall_any 227 10.6 0.521 2.482 8.268 9.491 mp_sum_l 887 5.1 5.333 8.263 5.333 8.263 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.204 7.753 mp_irecv_dv 3311 11.0 3.184 7.686 3.184 7.686 calculate_norms 2376 9.8 6.004 6.656 6.004 6.656 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.138 6.505 multiply_cannon_sync_h2d 1332 9.7 4.813 5.780 4.813 5.780 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.036 5.215 arnoldi_extremal 4 6.8 0.000 0.001 4.788 4.806 arnoldi_normal_ev 4 7.8 0.001 0.005 4.788 4.806 build_subspace 16 8.4 0.014 0.021 4.529 4.533 ls_scf_post 1 4.0 0.001 0.006 3.569 3.583 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.192 3.430 ls_scf_store_result 1 5.0 0.000 0.000 3.220 3.345 dbcsr_matrix_vector_mult_local 304 10.0 2.740 3.225 2.742 3.227 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.284 2.875 ls_scf_dm_to_ks 2 5.0 0.000 0.017 2.670 2.772 mp_allgather_i34 111 8.7 0.988 2.439 0.988 2.439 make_images_pack 222 9.7 2.030 2.431 2.032 2.433 dbcsr_sort_data 436 11.2 1.841 2.083 1.841 2.083 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.893 1.895 rebuild_ks_matrix 3 7.3 0.000 0.000 1.881 1.882 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.881 1.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.991000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1743.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 2.723021E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 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 0.038 0.068 93.791 93.793 qs_energies 1 2.0 0.000 0.000 93.022 93.025 ls_scf 1 3.0 0.000 0.001 91.601 91.605 dbcsr_multiply_generic 111 6.7 0.016 0.017 75.918 76.201 ls_scf_main 1 4.0 0.000 0.002 57.257 57.263 multiply_cannon 111 7.7 0.045 0.165 52.727 57.069 multiply_cannon_loop 111 8.7 0.101 0.106 49.122 52.775 density_matrix_trs4 2 5.0 0.002 0.003 51.251 51.436 mp_waitall_1 7281 11.0 23.077 32.947 23.077 32.947 ls_scf_init_scf 1 4.0 0.000 0.002 30.808 30.812 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.486 29.553 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.106 27.115 multiply_cannon_multrec 888 9.7 12.680 15.297 21.278 24.498 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.928 22.339 make_m2s 222 7.7 0.007 0.008 16.688 17.989 make_images 222 8.7 1.979 2.298 16.649 17.952 hybrid_alltoall_any 227 10.6 0.623 2.874 8.972 10.443 make_images_data 222 9.7 0.004 0.005 9.347 10.393 dbcsr_mm_accdrv_process 3754 10.4 0.240 0.411 8.137 9.362 dbcsr_mm_accdrv_process_sort 3754 11.4 7.767 8.951 7.767 8.951 mp_sum_l 887 5.1 4.945 8.364 4.945 8.364 multiply_cannon_sync_h2d 888 9.7 6.033 7.686 6.033 7.686 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.471 7.032 mp_irecv_dv 2335 11.1 2.456 6.993 2.456 6.993 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.425 6.932 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.778 6.556 arnoldi_extremal 4 6.8 0.005 0.016 5.278 5.290 arnoldi_normal_ev 4 7.8 0.004 0.018 5.273 5.289 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.867 5.070 build_subspace 16 8.4 0.014 0.020 4.967 4.973 calculate_norms 1584 9.8 4.314 4.642 4.314 4.642 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.501 3.835 mp_allgather_i34 111 8.7 1.433 3.710 1.433 3.710 dbcsr_matrix_vector_mult_local 304 10.0 3.014 3.584 3.016 3.586 ls_scf_post 1 4.0 0.000 0.001 3.535 3.540 ls_scf_store_result 1 5.0 0.000 0.000 3.279 3.363 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.904 3.003 dbcsr_sort_data 325 11.1 1.902 2.216 1.902 2.216 make_images_pack 222 9.7 1.815 2.125 1.818 2.128 make_images_sizes 222 9.7 0.000 0.000 0.996 2.082 mp_alltoall_i44 222 10.7 0.996 2.081 0.996 2.081 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.011 2.013 rebuild_ks_matrix 3 7.3 0.000 0.000 1.992 1.994 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.013 1.992 1.994 dbcsr_data_release 9322 10.9 1.306 1.990 1.306 1.990 dbcsr_finalize 304 7.8 0.027 0.032 1.628 1.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.793000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2192.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 3.379110E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 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 0.040 0.055 97.451 97.452 qs_energies 1 2.0 0.000 0.000 96.772 96.777 ls_scf 1 3.0 0.000 0.000 95.120 95.127 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.722 78.951 ls_scf_main 1 4.0 0.000 0.000 59.027 59.029 multiply_cannon 111 7.7 0.060 0.214 51.904 55.944 density_matrix_trs4 2 5.0 0.002 0.003 52.868 52.998 multiply_cannon_loop 111 8.7 0.115 0.125 46.950 49.843 ls_scf_init_scf 1 4.0 0.000 0.000 32.846 32.848 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.586 31.657 mp_waitall_1 6369 11.0 23.139 29.602 23.139 29.602 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.118 29.128 multiply_cannon_multrec 1332 9.7 14.259 17.146 22.223 25.832 make_m2s 222 7.7 0.008 0.009 21.391 22.740 make_images 222 8.7 3.150 3.629 21.339 22.690 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.438 16.585 make_images_data 222 9.7 0.004 0.005 11.982 13.531 hybrid_alltoall_any 227 10.6 0.796 3.767 11.335 12.950 dbcsr_mm_accdrv_process 3641 10.4 0.237 0.418 7.599 9.143 dbcsr_mm_accdrv_process_sort 3641 11.4 7.224 8.717 7.224 8.717 mp_sum_l 887 5.1 3.847 6.937 3.847 6.937 multiply_cannon_sync_h2d 1332 9.7 5.487 6.313 5.487 6.313 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.078 5.998 mp_irecv_dv 3229 10.9 2.054 5.918 2.054 5.918 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.991 5.485 arnoldi_extremal 4 6.8 0.000 0.001 5.296 5.310 arnoldi_normal_ev 4 7.8 0.001 0.004 5.296 5.309 build_subspace 16 8.4 0.014 0.021 4.959 4.967 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.547 4.866 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.505 4.673 calculate_norms 2376 9.8 4.196 4.564 4.196 4.564 mp_allgather_i34 111 8.7 2.074 4.150 2.074 4.150 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.596 3.912 dbcsr_matrix_vector_mult_local 304 10.0 3.157 3.686 3.159 3.688 dbcsr_sort_data 658 11.4 3.065 3.338 3.065 3.338 ls_scf_post 1 4.0 0.000 0.000 3.247 3.252 dbcsr_special_finalize 555 9.7 0.006 0.007 2.816 3.237 dbcsr_merge_single_wm 555 10.7 0.533 0.662 2.807 3.228 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.065 3.113 ls_scf_store_result 1 5.0 0.000 0.000 3.000 3.052 dbcsr_data_release 10477 10.7 1.596 2.413 1.596 2.413 dbcsr_finalize 304 7.8 0.050 0.062 1.802 1.992 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.961 1.962 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.452000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2773.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 4.675895E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 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 0.058 0.067 100.347 100.349 qs_energies 1 2.0 0.000 0.000 99.521 99.527 ls_scf 1 3.0 0.000 0.000 97.582 97.589 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.675 78.917 ls_scf_main 1 4.0 0.000 0.000 62.726 62.727 multiply_cannon 111 7.7 0.086 0.205 55.638 61.426 density_matrix_trs4 2 5.0 0.002 0.003 55.437 55.565 multiply_cannon_loop 111 8.7 0.070 0.079 51.045 53.073 mp_waitall_1 5436 11.0 26.629 32.336 26.629 32.336 ls_scf_init_scf 1 4.0 0.000 0.000 31.215 31.221 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.884 29.945 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.704 27.721 multiply_cannon_multrec 444 9.7 14.108 16.608 21.223 24.620 make_m2s 222 7.7 0.006 0.007 17.949 20.509 make_images 222 8.7 3.732 4.430 17.886 20.447 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.324 16.458 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.100 14.640 make_images_data 222 9.7 0.003 0.004 10.004 12.602 hybrid_alltoall_any 227 10.6 0.791 3.772 9.772 12.228 multiply_cannon_sync_h2d 444 9.7 6.489 8.850 6.489 8.850 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.343 6.809 7.938 dbcsr_mm_accdrv_process_sort 3003 11.4 6.495 7.598 6.495 7.598 mp_allgather_i34 111 8.7 2.811 6.979 2.811 6.979 arnoldi_extremal 4 6.8 0.000 0.001 5.991 6.008 arnoldi_normal_ev 4 7.8 0.002 0.005 5.991 6.007 mp_sum_l 887 5.1 3.111 5.722 3.111 5.722 build_subspace 16 8.4 0.015 0.019 5.595 5.606 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.640 4.821 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.678 4.494 mp_irecv_dv 1241 11.2 1.658 4.465 1.658 4.465 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.213 4.443 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.148 4.339 dbcsr_matrix_vector_mult_local 304 10.0 3.603 4.046 3.605 4.048 make_images_sizes 222 9.7 0.000 0.000 1.272 3.827 mp_alltoall_i44 222 10.7 1.271 3.827 1.271 3.827 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.652 3.752 calculate_norms 792 9.8 3.552 3.705 3.552 3.705 ls_scf_post 1 4.0 0.000 0.000 3.640 3.644 ls_scf_store_result 1 5.0 0.000 0.000 3.404 3.467 dbcsr_finalize 304 7.8 0.062 0.079 2.209 2.292 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.142 2.143 dbcsr_merge_all 275 8.9 0.474 0.526 2.056 2.127 rebuild_ks_matrix 3 7.3 0.000 0.000 2.109 2.110 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.109 2.110 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.349000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3653.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_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 8.813076E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 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 0.079 0.113 107.665 107.667 qs_energies 1 2.0 0.000 0.000 106.236 106.250 ls_scf 1 3.0 0.000 0.000 103.328 103.341 dbcsr_multiply_generic 111 6.7 0.024 0.027 76.721 76.847 ls_scf_main 1 4.0 0.000 0.000 65.372 65.374 density_matrix_trs4 2 5.0 0.002 0.003 56.072 56.119 multiply_cannon 111 7.7 0.165 0.289 49.488 51.341 multiply_cannon_loop 111 8.7 0.068 0.072 46.126 47.006 ls_scf_init_scf 1 4.0 0.000 0.000 34.310 34.311 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.696 32.708 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.859 29.871 mp_waitall_1 4527 11.1 21.598 24.964 21.598 24.964 make_m2s 222 7.7 0.007 0.007 23.715 24.556 make_images 222 8.7 4.595 5.018 23.605 24.445 multiply_cannon_multrec 444 9.7 17.892 18.543 22.542 23.170 hybrid_alltoall_any 227 10.6 1.663 3.622 12.834 15.361 make_images_data 222 9.7 0.003 0.004 12.952 15.212 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.071 10.570 multiply_cannon_sync_h2d 444 9.7 8.850 8.901 8.850 8.901 arnoldi_extremal 4 6.8 0.001 0.001 7.347 7.363 arnoldi_normal_ev 4 7.8 0.003 0.009 7.346 7.363 build_subspace 16 8.4 0.026 0.036 6.781 6.800 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.413 5.443 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.244 5.342 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.005 5.239 dbcsr_matrix_vector_mult_local 304 10.0 4.862 5.128 4.865 5.131 dbcsr_mm_accdrv_process 1814 10.4 0.230 0.325 4.486 4.632 dbcsr_mm_accdrv_process_sort 1814 11.4 4.188 4.321 4.188 4.321 ls_scf_post 1 4.0 0.000 0.000 3.646 3.658 make_images_sizes 222 9.7 0.000 0.000 1.413 3.462 mp_alltoall_i44 222 10.7 1.412 3.462 1.412 3.462 ls_scf_store_result 1 5.0 0.000 0.000 3.398 3.412 calculate_norms 792 9.8 3.238 3.282 3.238 3.282 dbcsr_finalize 304 7.8 0.082 0.090 3.085 3.183 mp_allgather_i34 111 8.7 0.979 3.034 0.979 3.034 dbcsr_merge_all 275 8.9 0.889 0.916 2.868 2.958 dbcsr_complete_redistribute 5 7.6 1.429 1.466 2.759 2.891 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.878 2.878 dbcsr_data_release 12724 10.6 2.317 2.850 2.317 2.850 matrix_ls_to_qs 2 6.0 0.000 0.000 2.414 2.544 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.525 2.527 dbcsr_sort_data 325 11.1 2.440 2.510 2.440 2.510 rebuild_ks_matrix 3 7.3 0.000 0.000 2.458 2.460 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.458 2.460 dbcsr_new_transposed 4 7.5 0.243 0.251 2.354 2.382 dbcsr_frobenius_norm 74 6.6 2.057 2.135 2.192 2.233 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.207 dbcsr_add_anytype 103 7.2 0.859 0.893 2.133 2.207 mp_alltoall_d11v 48 9.2 2.096 2.179 2.096 2.179 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.667000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6838.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 585.879552E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 813475758. 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 0.046 0.102 285.874 285.877 qs_mol_dyn_low 1 2.0 0.003 0.014 284.745 284.766 qs_forces 5 3.8 0.023 0.078 284.643 284.646 qs_energies 5 4.8 0.002 0.052 281.162 281.231 scf_env_do_scf 5 5.8 0.001 0.009 262.046 262.050 scf_env_do_scf_inner_loop 105 6.6 0.003 0.029 228.196 228.201 qs_scf_new_mos 105 7.6 0.001 0.001 178.296 178.574 qs_scf_loop_do_ot 105 8.6 0.001 0.001 178.295 178.574 ot_scf_mini 105 9.6 0.003 0.012 168.301 168.481 dbcsr_multiply_generic 1445 12.2 0.135 0.142 138.666 139.490 multiply_cannon 1445 13.2 0.277 0.294 117.730 120.835 velocity_verlet 4 3.0 0.001 0.007 118.217 118.218 multiply_cannon_loop 1445 14.2 2.391 2.525 115.269 117.431 qs_ot_get_p 112 10.4 0.001 0.001 75.910 76.187 qs_ot_p2m_diag 40 11.0 0.020 0.034 64.051 64.154 ot_mini 105 10.6 0.001 0.009 61.896 62.019 cp_dbcsr_syevd 40 12.0 0.002 0.003 60.673 60.675 cp_fm_syevd 40 13.0 0.000 0.001 54.275 54.424 cp_fm_redistribute_end 40 14.0 24.394 48.687 24.403 48.694 cp_fm_syevd_base 40 14.0 24.269 48.561 24.269 48.561 mp_waitall_1 488190 16.1 37.392 46.313 37.392 46.313 multiply_cannon_multrec 69360 15.2 31.640 36.878 39.423 45.047 qs_ot_get_derivative 55 11.6 0.001 0.001 40.051 40.185 multiply_cannon_metrocomm3 69360 15.2 0.195 0.208 25.664 35.553 multiply_cannon_sync_h2d 69360 15.2 30.292 34.621 30.292 34.621 init_scf_loop 7 6.6 0.000 0.005 33.800 33.803 rebuild_ks_matrix 110 8.4 0.000 0.000 32.980 33.178 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.029 32.980 33.177 qs_ks_update_qs_env 112 7.6 0.001 0.001 30.236 30.415 prepare_preconditioner 7 7.6 0.000 0.001 28.203 28.238 make_preconditioner 7 8.6 0.000 0.003 28.203 28.238 qs_rho_update_rho_low 110 7.6 0.001 0.002 23.965 24.279 calculate_rho_elec 110 8.6 0.030 0.033 23.964 24.278 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.158 23.383 apply_single 62 13.6 0.000 0.000 23.158 23.383 ot_new_cg_direction 55 11.6 0.001 0.003 21.144 21.146 rs_pw_transfer 690 11.5 0.011 0.013 19.797 21.020 make_full_inverse_cholesky 7 9.6 0.000 0.015 20.035 20.100 density_rs2pw 110 9.6 0.006 0.008 17.521 18.731 init_scf_run 5 5.8 0.000 0.001 16.080 16.081 scf_env_initial_rho_setup 5 6.8 0.001 0.003 16.080 16.081 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.141 15.389 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.326 14.427 cp_fm_cholesky_invert 7 10.6 13.794 13.815 13.794 13.815 pw_transfer 1645 12.4 0.086 0.116 13.182 13.478 fft_wrap_pw1pw2 1425 13.5 0.014 0.018 13.037 13.333 mp_sum_l 4764 12.2 12.527 13.327 12.527 13.327 sum_up_and_integrate 60 10.3 0.028 0.032 11.853 11.871 integrate_v_rspace 60 11.3 0.002 0.004 11.825 11.843 calculate_dm_sparse 110 9.5 0.000 0.001 11.624 11.815 check_diag 80 13.5 8.590 8.864 11.071 11.228 fft_wrap_pw1pw2_240 915 15.0 1.227 1.329 10.952 11.217 qs_vxc_create 110 10.4 0.003 0.018 11.015 11.072 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 10.837 10.854 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.731 10.809 calculate_first_density_matrix 1 7.0 0.000 0.011 10.636 10.654 acc_transpose_blocks 69360 15.2 0.359 0.378 10.034 10.572 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 10.310 10.380 fft3d_pb 915 16.0 2.395 2.762 8.967 9.386 multiply_cannon_metrocomm1 69360 15.2 0.092 0.098 4.597 9.219 make_m2s 2890 13.2 0.081 0.089 7.960 8.579 acc_transpose_blocks_kernels 69360 16.2 0.857 0.902 8.112 8.536 dbcsr_mm_accdrv_process 154766 15.8 4.003 4.199 7.653 8.491 make_images 2890 14.2 0.243 0.262 7.851 8.469 rs_pw_transfer_RS2PW_30 110 11.6 1.595 1.686 7.274 7.882 make_full_single_inverse 7 9.6 0.001 0.030 7.811 7.845 xc_rho_set_and_dset_create 110 12.4 0.080 0.185 7.552 7.807 potential_pw2rs 60 12.3 0.003 0.003 7.611 7.656 jit_kernel_transpose 5 15.0 7.255 7.652 7.255 7.652 xc_vxc_pw_create 60 11.3 0.040 0.093 7.454 7.512 mp_sendrecv_dv 168740 12.6 7.097 7.259 7.097 7.259 xc_pw_derive 510 13.4 0.006 0.007 6.649 6.719 mp_alltoall_z22v 2340 17.7 6.046 6.543 6.046 6.543 mp_waitany 7680 13.5 4.615 5.855 4.615 5.855 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=285.877000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.400000, yerr=1.959592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a6796a009e3fddc5e6710b248fd74d0bcfe5ccaa Summary: empty Status: OK