=== 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: 63f81a75a05e81cf79788031d5dd532ff2fbf5d1 ################# 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 2.6.2, ELPA 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, 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 (26.10.2022) # # \ 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 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(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_prefixed_scalapack.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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/01 job id: 43058206 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/02 job id: 43058207 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/03 job id: 43058209 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/04 job id: 43058210 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/05 job id: 43058212 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/06 job id: 43058213 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/07 job id: 43058215 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/08 job id: 43058216 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/09 job id: 43058218 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/10 job id: 43058220 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/11 job id: 43058221 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/12 job id: 43058223 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/13 job id: 43058224 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/14 job id: 43058226 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/15 job id: 43058227 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/16 job id: 43058229 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/17 job id: 43058230 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/18 job id: 43058232 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/19 job id: 43058233 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/20 job id: 43058235 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/21 job id: 43058237 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/22 job id: 43058238 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/23 job id: 43058240 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/24 job id: 43058241 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/25 job id: 43058242 --- 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/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/26 job id: 43058243 --- 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 ~~~~~~~ === 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]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.036 133.965 133.966 farming_run 1 2.0 133.503 133.506 133.935 133.939 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.459909E+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 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 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 0.009 0.024 116.123 116.123 qs_energies 1 2.0 0.000 0.000 115.929 115.931 mp2_main 1 3.0 0.000 0.000 113.967 113.969 mp2_gpw_main 1 4.0 0.019 0.026 113.064 113.065 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.933 94.375 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.535 55.977 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.169 41.851 47.262 get_2c_integrals 1 6.0 0.000 0.000 37.363 38.227 integrate_v_rspace 273 8.0 0.438 0.451 25.181 30.329 pw_transfer 6555 10.6 0.372 0.401 27.472 28.373 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 26.110 26.913 grid_integrate_task_list 273 9.0 20.988 26.616 20.988 26.616 fft_wrap_pw1pw2_100 2178 12.4 1.227 1.417 23.673 24.480 compute_2c_integrals 1 7.0 0.002 0.002 19.746 19.748 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 19.002 19.469 mp2_eri_2c_integrate_gpw 1 9.0 2.366 2.435 18.999 19.466 rpa_ri_compute_en 1 5.0 0.000 0.000 19.023 19.238 cp_fm_cholesky_decompose 12 8.2 17.614 18.490 17.614 18.490 cholesky_decomp 1 7.0 0.000 0.000 16.462 17.347 fft3d_s 5443 13.4 16.209 16.745 16.231 16.766 ao_to_mo_and_store_B_mult_1 272 7.0 10.856 15.594 10.856 15.594 calculate_wavefunction 272 8.0 5.456 5.611 12.591 13.190 rpa_num_int 1 6.0 0.000 0.000 10.607 10.616 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.581 10.581 calc_mat_Q 8 8.0 0.000 0.000 9.373 9.473 contract_S_to_Q 8 9.0 0.000 0.000 8.794 8.892 calc_potential_gpw 544 9.5 0.005 0.006 8.286 8.687 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.292 8.584 potential_pw2rs 545 10.0 0.107 0.109 7.736 8.484 parallel_gemm_fm 14 9.1 0.000 0.000 8.383 8.447 parallel_gemm_fm_cosma 14 10.1 8.383 8.447 8.383 8.447 create_integ_mat 1 6.0 0.014 0.026 7.880 7.890 collocate_single_gaussian 272 10.0 0.041 0.043 7.523 7.777 array2fm 1 7.0 0.000 0.000 6.702 7.304 pw_scatter_s 2720 13.7 4.431 4.643 4.431 4.643 pw_gather_s 2722 13.2 3.872 4.152 3.872 4.152 array2fm_buffer_send 1 8.0 3.046 3.244 3.046 3.244 pw_poisson_solve 545 10.5 1.126 1.171 2.198 2.440 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.063713, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2732.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.037 394.716 394.717 farming_run 1 2.0 394.046 394.056 394.677 394.680 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223786E+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 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 7956022. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 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 0.014 0.044 209.410 209.411 qs_energies 1 2.0 0.000 0.000 209.188 209.203 scf_env_do_scf 1 3.0 0.000 0.000 106.315 106.315 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.431 105.438 rebuild_ks_matrix 4 6.0 0.000 0.000 105.429 105.436 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.065 105.429 105.436 hfx_ks_matrix 4 8.0 0.001 0.001 105.046 105.051 integrate_four_center 4 9.0 0.144 0.458 105.045 105.051 mp2_main 1 3.0 0.002 0.022 102.582 102.597 mp2_gpw_main 1 4.0 0.037 0.069 101.684 101.699 integrate_four_center_main 4 10.0 0.092 0.570 96.514 98.895 integrate_four_center_bin 263 11.0 96.422 98.635 96.422 98.635 init_scf_loop 1 4.0 0.000 0.000 91.697 91.698 mp2_ri_gpw_compute_in 1 5.0 0.064 0.066 74.999 76.073 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.486 55.556 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.164 42.125 47.344 integrate_v_rspace 95 8.0 0.400 0.572 28.494 33.700 pw_transfer 2240 10.6 0.145 0.164 29.891 30.376 ao_to_mo_and_store_B_mult_1 91 7.0 10.672 29.451 10.672 29.451 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.898 29.400 grid_integrate_task_list 95 9.0 23.783 29.188 23.783 29.188 mp2_ri_gpw_compute_en 1 5.0 0.066 0.092 26.483 28.186 fft_wrap_pw1pw2_100 730 12.4 1.279 1.459 26.624 27.048 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.850 1.920 24.744 24.754 get_2c_integrals 1 6.0 0.002 0.020 20.398 20.452 compute_2c_integrals 1 7.0 0.003 0.007 19.379 19.386 compute_2c_integrals_loop_lm 1 8.0 0.003 0.013 18.874 19.222 mp2_eri_2c_integrate_gpw 1 9.0 1.736 1.833 18.871 19.208 fft3d_s 1823 13.4 18.385 18.710 18.398 18.723 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.617 14.617 calculate_wavefunction 91 8.0 2.022 2.057 9.746 9.948 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.584 8.757 9.142 potential_pw2rs 186 10.0 0.033 0.035 8.594 9.096 local_gemm 172 8.0 8.201 8.595 8.201 8.595 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.251 8.495 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.523 7.755 8.346 calc_potential_gpw 182 9.5 0.002 0.002 7.964 8.167 collocate_single_gaussian 91 10.0 0.018 0.036 7.883 8.094 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.449 6.338 6.449 mp_sendrecv_dm3 2068 8.0 5.789 6.380 5.789 6.380 mp_sync 38 10.4 3.160 6.112 3.160 6.112 pw_gather_s 912 13.2 4.900 5.388 4.900 5.388 pw_scatter_s 910 13.7 3.963 4.257 3.963 4.257 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.677874, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.247552E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 89043. MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 49.160 49.161 qs_mol_dyn_low 1 2.0 0.003 0.004 48.935 48.944 qs_forces 11 3.9 0.001 0.002 48.875 48.876 qs_energies 11 4.9 0.001 0.001 47.442 47.453 scf_env_do_scf 11 5.9 0.000 0.001 41.481 41.481 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 39.460 39.461 dbcsr_multiply_generic 2286 12.5 0.092 0.096 31.785 32.151 qs_scf_new_mos 108 7.5 0.000 0.001 29.804 30.079 qs_scf_loop_do_ot 108 8.5 0.000 0.001 29.803 30.078 ot_scf_mini 108 9.5 0.002 0.002 28.238 28.420 multiply_cannon 2286 13.5 0.192 0.205 25.345 26.896 multiply_cannon_loop 2286 14.5 1.506 1.567 24.674 26.237 velocity_verlet 10 3.0 0.001 0.001 24.301 24.302 ot_mini 108 10.5 0.000 0.001 18.026 18.272 qs_ot_get_derivative 108 11.5 0.001 0.001 15.156 15.332 mp_waitall_1 267858 16.1 7.686 13.710 7.686 13.710 multiply_cannon_metrocomm3 54864 15.5 0.067 0.074 5.467 12.128 multiply_cannon_multrec 54864 15.5 4.253 6.647 7.765 11.198 rebuild_ks_matrix 119 8.3 0.000 0.000 7.698 7.837 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.698 7.837 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.793 6.919 multiply_cannon_sync_h2d 54864 15.5 5.992 6.700 5.992 6.700 qs_ot_get_p 119 10.4 0.001 0.001 5.836 6.130 mp_sum_l 7207 12.9 4.581 6.068 4.581 6.068 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.157 5.629 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.918 5.034 dbcsr_mm_accdrv_process 76910 16.1 1.184 1.831 3.433 4.761 init_scf_run 11 5.9 0.000 0.001 4.739 4.739 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.738 4.739 sum_up_and_integrate 119 10.3 0.012 0.014 4.380 4.386 integrate_v_rspace 119 11.3 0.002 0.002 4.368 4.375 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.875 3.957 calculate_rho_elec 119 8.7 0.011 0.016 3.874 3.957 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.323 3.365 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.883 3.073 apply_single 119 13.6 0.000 0.000 2.883 3.073 calculate_dm_sparse 119 9.5 0.000 0.000 2.903 3.011 jit_kernel_multiply 13 15.8 2.187 2.855 2.187 2.855 rs_pw_transfer 974 11.9 0.011 0.012 2.655 2.755 calculate_first_density_matrix 1 7.0 0.000 0.000 2.652 2.660 ot_diis_step 108 11.5 0.006 0.006 2.631 2.631 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.578 2.579 multiply_cannon_metrocomm1 54864 15.5 0.052 0.059 1.453 2.519 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.390 2.391 cp_fm_redistribute_end 50 14.0 2.170 2.370 2.175 2.371 cp_fm_diag_elpa_base 50 14.0 0.195 2.337 0.195 2.347 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.290 2.291 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.195 2.281 acc_transpose_blocks 54864 15.5 0.230 0.247 1.792 2.224 density_rs2pw 119 9.7 0.004 0.004 2.059 2.143 grid_integrate_task_list 119 12.3 2.023 2.129 2.023 2.129 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.058 2.110 wfi_extrapolate 11 7.9 0.001 0.001 2.027 2.027 init_scf_loop 11 6.9 0.000 0.000 2.004 2.005 potential_pw2rs 119 12.3 0.004 0.004 1.764 1.777 mp_sum_d 4125 12.0 1.158 1.727 1.158 1.727 pw_transfer 1439 11.6 0.051 0.054 1.534 1.604 make_m2s 4572 13.5 0.053 0.055 1.551 1.597 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.459 1.531 make_images 4572 14.5 0.133 0.139 1.469 1.515 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.492 1.508 mp_waitany 12084 13.8 1.246 1.428 1.246 1.428 grid_collocate_task_list 119 9.7 1.290 1.365 1.290 1.365 mp_alltoall_d11v 2130 13.8 1.174 1.339 1.174 1.339 fft3d_ps 1201 14.6 0.356 0.459 1.235 1.299 fft_wrap_pw1pw2_140 487 13.2 0.081 0.094 1.121 1.192 acc_transpose_blocks_kernels 54864 16.5 0.253 0.381 0.802 1.082 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.644 1.043 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=49.161000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 487.092224E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 787925. MP_ISendRecv 33558 37093. MP_Wait 40318 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 0.057 0.087 37.706 37.710 qs_mol_dyn_low 1 2.0 0.003 0.006 37.356 37.363 qs_forces 11 3.9 0.002 0.002 37.300 37.301 qs_energies 11 4.9 0.003 0.018 35.642 35.645 scf_env_do_scf 11 5.9 0.001 0.001 30.577 30.578 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.171 28.173 dbcsr_multiply_generic 2286 12.5 0.101 0.116 21.115 21.474 qs_scf_new_mos 108 7.5 0.001 0.001 19.462 19.710 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.461 19.710 ot_scf_mini 108 9.5 0.002 0.003 18.575 18.752 multiply_cannon 2286 13.5 0.210 0.218 16.218 17.785 velocity_verlet 10 3.0 0.001 0.001 17.778 17.779 multiply_cannon_loop 2286 14.5 0.904 0.967 15.113 16.467 ot_mini 108 10.5 0.001 0.001 11.602 11.839 mp_waitall_1 217478 16.2 5.783 10.951 5.783 10.951 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.108 9.477 qs_ot_get_derivative 108 11.5 0.001 0.001 9.157 9.335 multiply_cannon_multrec 27432 15.5 1.974 4.519 5.857 8.603 rebuild_ks_matrix 119 8.3 0.000 0.000 6.977 7.116 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.977 7.115 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.160 6.284 dbcsr_mm_accdrv_process 47894 16.0 3.021 4.975 3.811 5.630 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.532 4.381 qs_ot_get_p 119 10.4 0.001 0.001 4.091 4.319 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.037 4.113 apply_single 119 13.6 0.000 0.000 3.037 4.113 sum_up_and_integrate 119 10.3 0.024 0.027 4.036 4.043 integrate_v_rspace 119 11.3 0.002 0.002 4.012 4.021 mp_sum_l 7207 12.9 2.030 3.983 2.030 3.983 init_scf_run 11 5.9 0.000 0.001 3.821 3.822 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.821 3.821 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.475 3.509 calculate_rho_elec 119 8.7 0.021 0.024 3.475 3.508 multiply_cannon_sync_h2d 27432 15.5 2.190 2.825 2.190 2.825 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.668 2.687 make_m2s 4572 13.5 0.052 0.053 2.441 2.652 make_images 4572 14.5 0.200 0.236 2.353 2.563 rs_pw_transfer 974 11.9 0.010 0.011 2.385 2.451 ot_diis_step 108 11.5 0.010 0.011 2.395 2.396 init_scf_loop 11 6.9 0.000 0.002 2.385 2.386 calculate_first_density_matrix 1 7.0 0.003 0.017 2.352 2.353 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.242 2.242 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.097 2.189 calculate_dm_sparse 119 9.5 0.000 0.001 2.021 2.095 grid_integrate_task_list 119 12.3 1.832 1.952 1.832 1.952 density_rs2pw 119 9.7 0.004 0.004 1.844 1.939 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.931 1.931 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.005 1.917 1.922 cp_fm_redistribute_end 50 14.0 1.591 1.909 1.594 1.910 cp_fm_diag_elpa_base 50 14.0 0.307 1.858 0.315 1.889 potential_pw2rs 119 12.3 0.006 0.006 1.789 1.800 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.711 1.750 pw_transfer 1439 11.6 0.063 0.067 1.710 1.739 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.621 1.652 jit_kernel_multiply 8 16.1 0.738 1.575 0.738 1.575 make_images_data 4572 15.5 0.045 0.051 1.125 1.537 prepare_preconditioner 11 7.9 0.000 0.000 1.489 1.516 make_preconditioner 11 8.9 0.000 0.001 1.489 1.515 acc_transpose_blocks 27432 15.5 0.108 0.113 1.185 1.494 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.387 1.443 wfi_extrapolate 11 7.9 0.001 0.001 1.421 1.421 hybrid_alltoall_any 4725 16.4 0.051 0.111 0.973 1.415 fft3d_ps 1201 14.6 0.498 0.548 1.329 1.356 mp_alltoall_d11v 2130 13.8 1.162 1.337 1.162 1.337 grid_collocate_task_list 119 9.7 1.240 1.327 1.240 1.327 fft_wrap_pw1pw2_140 487 13.2 0.075 0.083 1.285 1.314 mp_allgather_i34 2286 14.5 0.526 1.268 0.526 1.268 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.239 1.245 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.172 1.221 mp_sum_d 4125 12.0 0.576 1.030 0.576 1.030 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 0.960 0.961 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.873 0.888 acc_transpose_blocks_kernels 27432 16.5 0.180 0.270 0.656 0.882 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.690 0.756 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=37.710000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.727273, yerr=1.482682 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 522.231808E+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 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 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 0.022 0.039 31.302 31.304 qs_mol_dyn_low 1 2.0 0.003 0.005 30.997 31.004 qs_forces 11 3.9 0.002 0.002 30.939 30.939 qs_energies 11 4.9 0.002 0.008 29.391 29.394 scf_env_do_scf 11 5.9 0.001 0.001 24.708 24.708 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 22.212 22.213 dbcsr_multiply_generic 2286 12.5 0.092 0.097 16.152 16.267 velocity_verlet 10 3.0 0.001 0.001 14.811 14.812 qs_scf_new_mos 108 7.5 0.001 0.001 14.477 14.489 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.476 14.489 ot_scf_mini 108 9.5 0.002 0.003 13.758 13.770 multiply_cannon 2286 13.5 0.196 0.204 12.950 13.660 multiply_cannon_loop 2286 14.5 0.636 0.665 12.197 12.977 ot_mini 108 10.5 0.001 0.001 8.588 8.603 qs_ot_get_derivative 108 11.5 0.001 0.001 7.099 7.113 multiply_cannon_multrec 18288 15.5 1.943 2.920 6.745 7.035 rebuild_ks_matrix 119 8.3 0.000 0.001 6.183 6.204 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.182 6.203 dbcsr_mm_accdrv_process 38222 16.0 4.002 5.392 4.716 5.482 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.456 5.474 mp_waitall_1 169478 16.3 2.754 3.964 2.754 3.964 sum_up_and_integrate 119 10.3 0.031 0.032 3.838 3.843 integrate_v_rspace 119 11.3 0.003 0.016 3.807 3.816 init_scf_run 11 5.9 0.000 0.001 3.480 3.480 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.480 3.480 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.663 3.291 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.132 3.139 calculate_rho_elec 119 8.7 0.030 0.032 3.131 3.139 qs_ot_get_p 119 10.4 0.001 0.003 3.043 3.064 init_scf_loop 11 6.9 0.001 0.004 2.479 2.485 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.393 2.481 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.041 2.355 apply_single 119 13.6 0.000 0.000 2.040 2.355 calculate_first_density_matrix 1 7.0 0.001 0.003 2.305 2.306 rs_pw_transfer 974 11.9 0.009 0.010 2.130 2.262 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.002 2.007 grid_integrate_task_list 119 12.3 1.797 1.886 1.797 1.886 make_m2s 4572 13.5 0.044 0.045 1.735 1.866 jit_kernel_multiply 10 15.9 0.661 1.863 0.661 1.863 density_rs2pw 119 9.7 0.004 0.004 1.723 1.831 calculate_dm_sparse 119 9.5 0.000 0.000 1.804 1.816 make_images 4572 14.5 0.191 0.206 1.650 1.781 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.741 1.741 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.711 1.713 prepare_preconditioner 11 7.9 0.000 0.000 1.687 1.689 make_preconditioner 11 8.9 0.000 0.001 1.687 1.689 pw_transfer 1439 11.6 0.063 0.066 1.671 1.680 potential_pw2rs 119 12.3 0.007 0.008 1.628 1.635 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.543 1.627 multiply_cannon_sync_h2d 18288 15.5 1.396 1.597 1.396 1.597 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.581 1.592 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.557 1.565 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.526 1.531 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.524 1.525 cp_fm_redistribute_end 50 14.0 1.131 1.505 1.132 1.506 cp_fm_diag_elpa_base 50 14.0 0.358 1.452 0.372 1.490 ot_diis_step 108 11.5 0.011 0.011 1.470 1.470 mp_sum_l 7207 12.9 1.089 1.437 1.089 1.437 grid_collocate_task_list 119 9.7 1.204 1.286 1.204 1.286 fft3d_ps 1201 14.6 0.506 0.523 1.267 1.277 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.265 1.275 acc_transpose_blocks 18288 15.5 0.074 0.076 1.219 1.240 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.178 1.182 wfi_extrapolate 11 7.9 0.001 0.001 1.130 1.130 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.976 0.976 make_images_data 4572 15.5 0.045 0.048 0.780 0.928 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.865 0.884 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.666 0.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.796 0.798 acc_transpose_blocks_kernels 18288 16.5 0.208 0.217 0.781 0.796 mp_alltoall_d11v 2130 13.8 0.679 0.785 0.679 0.785 cp_fm_cholesky_invert 11 10.9 0.713 0.717 0.713 0.717 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.654 0.712 mp_waitany 9880 13.7 0.537 0.683 0.537 0.683 mp_alltoall_z22v 1201 16.6 0.612 0.676 0.612 0.676 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.123 0.533 0.654 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.304000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.454545, yerr=2.387986 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 550.694912E+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 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.057 34.065 34.067 qs_mol_dyn_low 1 2.0 0.003 0.005 33.810 33.817 qs_forces 11 3.9 0.002 0.002 33.754 33.754 qs_energies 11 4.9 0.002 0.006 32.064 32.068 scf_env_do_scf 11 5.9 0.001 0.002 27.068 27.069 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.663 23.664 dbcsr_multiply_generic 2286 12.5 0.099 0.104 17.859 17.969 velocity_verlet 10 3.0 0.001 0.001 17.323 17.325 qs_scf_new_mos 108 7.5 0.001 0.001 15.696 15.750 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.696 15.749 ot_scf_mini 108 9.5 0.003 0.004 14.765 14.821 multiply_cannon 2286 13.5 0.230 0.275 14.336 14.741 multiply_cannon_loop 2286 14.5 0.942 0.973 13.412 13.712 ot_mini 108 10.5 0.001 0.001 9.037 9.104 multiply_cannon_multrec 27432 15.5 2.329 3.009 8.603 8.962 dbcsr_mm_accdrv_process 47916 15.9 5.171 6.853 6.176 7.406 qs_ot_get_derivative 108 11.5 0.001 0.001 7.246 7.302 rebuild_ks_matrix 119 8.3 0.000 0.000 6.376 6.424 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.376 6.423 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.659 5.701 sum_up_and_integrate 119 10.3 0.035 0.038 3.660 3.668 integrate_v_rspace 119 11.3 0.002 0.003 3.625 3.634 init_scf_run 11 5.9 0.000 0.001 3.620 3.620 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.619 3.620 init_scf_loop 11 6.9 0.001 0.003 3.384 3.389 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.203 3.238 calculate_rho_elec 119 8.7 0.040 0.046 3.203 3.238 qs_ot_get_p 119 10.4 0.001 0.002 3.142 3.218 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.722 3.117 prepare_preconditioner 11 7.9 0.000 0.000 2.534 2.542 make_preconditioner 11 8.9 0.000 0.002 2.534 2.542 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.138 2.471 mp_waitall_1 145218 16.4 1.931 2.436 1.931 2.436 calculate_first_density_matrix 1 7.0 0.000 0.004 2.283 2.285 make_m2s 4572 13.5 0.053 0.056 2.166 2.280 make_images 4572 14.5 0.272 0.331 2.059 2.172 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.025 2.150 apply_single 119 13.6 0.000 0.000 2.025 2.150 calculate_dm_sparse 119 9.5 0.000 0.000 2.036 2.087 rs_pw_transfer 974 11.9 0.009 0.009 1.881 2.004 grid_integrate_task_list 119 12.3 1.838 1.916 1.838 1.916 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.877 1.905 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.896 1.904 jit_kernel_multiply 10 15.7 0.943 1.837 0.943 1.837 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.822 1.824 density_rs2pw 119 9.7 0.004 0.005 1.694 1.812 pw_transfer 1439 11.6 0.063 0.067 1.735 1.765 ot_diis_step 108 11.5 0.012 0.012 1.751 1.751 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.645 1.680 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.656 1.668 cp_dbcsr_syevd 50 12.0 0.003 0.005 1.587 1.587 acc_transpose_blocks 27432 15.5 0.109 0.111 1.441 1.462 potential_pw2rs 119 12.3 0.008 0.009 1.456 1.459 fft_wrap_pw1pw2_140 487 13.2 0.085 0.096 1.360 1.394 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.363 1.364 fft3d_ps 1201 14.6 0.533 0.587 1.325 1.353 cp_fm_redistribute_end 50 14.0 0.896 1.340 0.897 1.340 cp_fm_diag_elpa_base 50 14.0 0.421 1.284 0.441 1.324 grid_collocate_task_list 119 9.7 1.222 1.322 1.222 1.322 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.730 1.286 wfi_extrapolate 11 7.9 0.001 0.001 1.282 1.282 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.221 1.229 mp_sum_l 7207 12.9 0.948 1.199 0.948 1.199 cp_fm_upper_to_full 72 13.5 0.819 1.136 0.819 1.136 qs_energies_init_hamiltonians 11 5.9 0.008 0.023 1.124 1.124 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.091 1.112 multiply_cannon_sync_h2d 27432 15.5 1.002 1.072 1.002 1.072 dbcsr_complete_redistribute 329 12.2 0.119 0.147 0.758 1.035 make_images_data 4572 15.5 0.045 0.048 0.857 0.980 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.719 0.918 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.867 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.561 0.830 acc_transpose_blocks_kernels 27432 16.5 0.267 0.275 0.818 0.829 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.806 0.811 mp_alltoall_d11v 2130 13.8 0.691 0.770 0.691 0.770 cp_fm_cholesky_invert 11 10.9 0.729 0.732 0.729 0.732 mp_alltoall_i22 627 13.8 0.434 0.713 0.434 0.713 mp_alltoall_z22v 1201 16.6 0.673 0.703 0.673 0.703 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.067000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=524.454545, yerr=2.606413 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 609.316864E+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 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 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 0.016 0.032 26.659 26.659 qs_mol_dyn_low 1 2.0 0.003 0.004 26.489 26.497 qs_forces 11 3.9 0.002 0.002 26.432 26.433 qs_energies 11 4.9 0.001 0.001 24.762 24.764 scf_env_do_scf 11 5.9 0.000 0.001 20.210 20.210 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 17.796 17.797 velocity_verlet 10 3.0 0.001 0.001 13.780 13.782 dbcsr_multiply_generic 2286 12.5 0.090 0.091 11.761 11.827 qs_scf_new_mos 108 7.5 0.001 0.001 10.439 10.458 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.438 10.458 ot_scf_mini 108 9.5 0.002 0.002 9.778 9.804 multiply_cannon 2286 13.5 0.227 0.233 9.354 9.795 multiply_cannon_loop 2286 14.5 0.330 0.341 8.470 8.647 multiply_cannon_multrec 9144 15.5 1.570 1.823 5.715 5.926 rebuild_ks_matrix 119 8.3 0.000 0.000 5.681 5.701 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.680 5.700 ot_mini 108 10.5 0.001 0.001 5.464 5.496 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.062 5.080 qs_ot_get_derivative 108 11.5 0.001 0.001 4.198 4.224 dbcsr_mm_accdrv_process 12550 15.8 3.183 4.053 4.042 4.131 sum_up_and_integrate 119 10.3 0.037 0.041 3.466 3.469 integrate_v_rspace 119 11.3 0.002 0.003 3.429 3.432 init_scf_run 11 5.9 0.000 0.001 3.140 3.141 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.140 3.140 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.100 3.106 calculate_rho_elec 119 8.7 0.059 0.061 3.099 3.105 qs_ot_get_p 119 10.4 0.001 0.001 2.565 2.607 init_scf_loop 11 6.9 0.000 0.000 2.395 2.396 calculate_first_density_matrix 1 7.0 0.000 0.000 2.049 2.050 mp_waitall_1 121218 16.5 1.427 1.926 1.427 1.926 grid_integrate_task_list 119 12.3 1.846 1.913 1.846 1.913 make_m2s 4572 13.5 0.034 0.036 1.672 1.836 make_images 4572 14.5 0.267 0.302 1.583 1.745 calculate_dm_sparse 119 9.5 0.000 0.000 1.685 1.701 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.689 1.691 prepare_preconditioner 11 7.9 0.000 0.000 1.683 1.687 make_preconditioner 11 8.9 0.000 0.000 1.683 1.687 pw_transfer 1439 11.6 0.063 0.065 1.659 1.666 rs_pw_transfer 974 11.9 0.008 0.008 1.547 1.625 density_rs2pw 119 9.7 0.003 0.004 1.536 1.613 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.574 1.600 jit_kernel_multiply 9 15.6 0.820 1.589 0.820 1.589 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.569 1.576 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.512 1.514 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.499 1.499 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.475 1.493 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.355 1.364 grid_collocate_task_list 119 9.7 1.272 1.335 1.272 1.335 fft_wrap_pw1pw2_140 487 13.2 0.083 0.086 1.289 1.298 potential_pw2rs 119 12.3 0.010 0.010 1.262 1.265 ot_diis_step 108 11.5 0.012 0.013 1.254 1.255 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.248 1.248 fft3d_ps 1201 14.6 0.537 0.548 1.235 1.243 cp_fm_redistribute_end 50 14.0 0.619 1.231 0.620 1.231 cp_fm_diag_elpa_base 50 14.0 0.568 1.164 0.610 1.220 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.207 1.208 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.130 1.164 apply_single 119 13.6 0.000 0.000 1.130 1.164 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.109 1.122 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.115 1.120 wfi_extrapolate 11 7.9 0.001 0.001 1.048 1.048 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.740 0.997 make_images_data 4572 15.5 0.039 0.042 0.775 0.981 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.866 0.917 acc_transpose_blocks 9144 15.5 0.038 0.039 0.893 0.905 cp_fm_cholesky_invert 11 10.9 0.838 0.840 0.838 0.840 mp_alltoall_d11v 2130 13.8 0.733 0.797 0.733 0.797 multiply_cannon_sync_h2d 9144 15.5 0.709 0.795 0.709 0.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.739 0.741 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.703 0.713 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.664 0.712 acc_transpose_blocks_kernels 9144 16.5 0.116 0.120 0.653 0.664 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.319 0.647 mp_allgather_i34 2286 14.5 0.222 0.615 0.222 0.615 mp_alltoall_z22v 1201 16.6 0.572 0.599 0.572 0.599 qs_create_task_list 11 7.9 0.000 0.001 0.544 0.566 generate_qs_task_list 11 8.9 0.191 0.213 0.543 0.565 jit_kernel_transpose 5 15.6 0.537 0.548 0.537 0.548 mp_waitany 5200 13.7 0.449 0.534 0.449 0.534 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=26.659000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=572.545455, yerr=7.855093 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 778.100736E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 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 0.017 0.038 39.797 39.797 qs_mol_dyn_low 1 2.0 0.003 0.004 39.595 39.604 qs_forces 11 3.9 0.002 0.002 39.534 39.535 qs_energies 11 4.9 0.001 0.001 37.605 37.608 scf_env_do_scf 11 5.9 0.000 0.001 32.033 32.033 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.317 24.319 velocity_verlet 10 3.0 0.001 0.001 22.590 22.596 dbcsr_multiply_generic 2286 12.5 0.097 0.098 17.255 17.422 qs_scf_new_mos 108 7.5 0.001 0.001 15.576 15.679 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.576 15.678 ot_scf_mini 108 9.5 0.002 0.002 14.502 14.607 multiply_cannon 2286 13.5 0.303 0.308 13.438 14.367 multiply_cannon_loop 2286 14.5 0.343 0.350 12.163 13.121 ot_mini 108 10.5 0.001 0.001 8.684 8.802 multiply_cannon_multrec 9144 15.5 3.417 5.014 8.519 8.581 init_scf_loop 11 6.9 0.000 0.000 7.688 7.692 rebuild_ks_matrix 119 8.3 0.000 0.000 6.740 6.882 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.739 6.882 prepare_preconditioner 11 7.9 0.000 0.000 6.776 6.790 make_preconditioner 11 8.9 0.000 0.000 6.776 6.790 qs_ot_get_derivative 108 11.5 0.001 0.001 6.656 6.761 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.329 6.669 dbcsr_mm_accdrv_process 12550 15.8 4.119 5.615 4.975 6.337 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.095 6.225 cp_fm_upper_to_full 72 14.2 3.186 4.575 3.186 4.575 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.613 3.617 calculate_rho_elec 119 8.7 0.118 0.121 3.613 3.616 sum_up_and_integrate 119 10.3 0.064 0.065 3.608 3.615 init_scf_run 11 5.9 0.000 0.001 3.570 3.570 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.570 3.570 integrate_v_rspace 119 11.3 0.003 0.003 3.544 3.550 mp_waitall_1 97218 16.6 2.392 3.378 2.392 3.378 qs_ot_get_p 119 10.4 0.001 0.001 3.104 3.244 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.403 2.849 dbcsr_complete_redistribute 329 12.2 0.290 0.292 1.977 2.802 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.671 2.485 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.227 2.462 apply_single 119 13.6 0.000 0.000 2.227 2.462 make_m2s 4572 13.5 0.038 0.038 2.260 2.454 make_images 4572 14.5 0.352 0.385 2.140 2.333 mp_alltoall_i22 627 13.8 1.483 2.327 1.483 2.327 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.442 2.248 calculate_first_density_matrix 1 7.0 0.000 0.000 2.177 2.179 calculate_dm_sparse 119 9.5 0.000 0.000 2.137 2.152 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.219 2.128 grid_integrate_task_list 119 12.3 1.996 2.007 1.996 2.007 ot_diis_step 108 11.5 0.014 0.014 2.007 2.007 pw_transfer 1439 11.6 0.066 0.066 1.984 1.988 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.899 1.900 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.889 1.892 qs_ot_p2m_diag 50 11.0 0.044 0.044 1.868 1.870 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.741 1.742 density_rs2pw 119 9.7 0.003 0.004 1.723 1.738 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.666 1.720 mp_sum_l 7207 12.9 1.025 1.688 1.025 1.688 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.585 1.612 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.598 1.598 fft_wrap_pw1pw2_140 487 13.2 0.088 0.090 1.582 1.587 fft3d_ps 1201 14.6 0.567 0.578 1.522 1.526 grid_collocate_task_list 119 9.7 1.440 1.453 1.440 1.453 cp_fm_cholesky_invert 11 10.9 1.404 1.407 1.404 1.407 jit_kernel_multiply 8 15.3 0.828 1.402 0.828 1.402 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.129 1.385 rs_pw_transfer 974 11.9 0.009 0.009 1.320 1.346 wfi_extrapolate 11 7.9 0.001 0.001 1.336 1.336 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.306 1.306 make_images_data 4572 15.5 0.042 0.046 1.073 1.305 cp_fm_diag_elpa_base 50 14.0 1.162 1.217 1.305 1.305 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.210 1.213 potential_pw2rs 119 12.3 0.014 0.015 1.170 1.172 mp_alltoall_d11v 2130 13.8 1.124 1.146 1.124 1.146 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.122 1.140 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.081 1.098 multiply_cannon_sync_h2d 9144 15.5 1.043 1.048 1.043 1.048 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.984 1.034 qs_create_task_list 11 7.9 0.001 0.001 0.940 0.951 generate_qs_task_list 11 8.9 0.373 0.392 0.939 0.951 acc_transpose_blocks 9144 15.5 0.037 0.038 0.890 0.895 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.856 0.869 mp_alltoall_z22v 1201 16.6 0.820 0.837 0.820 0.837 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=39.797000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=728.818182, yerr=19.196677 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 501.022720E+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 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 3277426. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.031 82.134 82.135 qs_mol_dyn_low 1 2.0 0.003 0.005 81.896 81.905 qs_forces 11 3.9 0.002 0.003 81.829 81.830 qs_energies 11 4.9 0.001 0.002 79.047 79.062 scf_env_do_scf 11 5.9 0.000 0.001 70.327 70.329 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.886 64.886 dbcsr_multiply_generic 2055 12.4 0.106 0.110 52.172 52.519 qs_scf_new_mos 99 7.5 0.000 0.001 48.147 48.276 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.147 48.276 ot_scf_mini 99 9.5 0.002 0.002 45.702 45.819 multiply_cannon 2055 13.4 0.180 0.187 42.641 43.783 multiply_cannon_loop 2055 14.4 1.561 1.597 41.699 42.840 velocity_verlet 10 3.0 0.001 0.001 41.588 41.589 ot_mini 99 10.5 0.001 0.001 27.686 27.792 qs_ot_get_derivative 99 11.5 0.001 0.001 20.871 20.974 multiply_cannon_multrec 49320 15.4 12.098 12.867 17.152 17.907 rebuild_ks_matrix 110 8.3 0.000 0.001 14.307 14.436 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.307 14.435 mp_waitall_1 241148 16.1 11.740 12.862 11.740 12.862 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.580 12.689 multiply_cannon_sync_h2d 49320 15.4 9.928 10.650 9.928 10.650 qs_ot_get_p 110 10.4 0.001 0.001 9.391 9.540 multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 7.094 8.615 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.157 7.739 apply_single 110 13.6 0.000 0.001 7.156 7.738 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.074 7.647 sum_up_and_integrate 110 10.3 0.036 0.042 6.922 6.939 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.872 6.930 integrate_v_rspace 110 11.3 0.002 0.003 6.886 6.912 init_scf_run 11 5.9 0.000 0.001 6.712 6.712 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.712 6.712 ot_diis_step 99 11.5 0.005 0.006 6.543 6.543 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.069 6.228 calculate_rho_elec 110 8.6 0.020 0.024 6.069 6.227 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.098 6.125 mp_sum_l 6514 12.8 5.271 6.090 5.271 6.090 init_scf_loop 11 6.9 0.000 0.000 5.414 5.414 dbcsr_mm_accdrv_process 87628 16.1 2.093 2.189 4.933 5.234 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.112 5.113 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.641 4.642 cp_fm_redistribute_end 48 14.0 4.040 4.618 4.043 4.619 cp_fm_diag_elpa_base 48 14.0 0.569 4.560 0.573 4.586 wfi_extrapolate 11 7.9 0.001 0.001 3.973 3.973 calculate_dm_sparse 110 9.5 0.000 0.001 3.822 3.955 make_m2s 4110 13.4 0.060 0.065 3.801 3.904 multiply_cannon_metrocomm1 49320 15.4 0.059 0.063 2.660 3.899 make_images 4110 14.4 0.177 0.191 3.706 3.812 rs_pw_transfer 902 11.9 0.011 0.013 3.638 3.805 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.576 3.580 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.368 3.438 grid_integrate_task_list 110 12.3 3.239 3.432 3.239 3.432 density_rs2pw 110 9.6 0.004 0.004 3.148 3.335 prepare_preconditioner 11 7.9 0.000 0.000 3.276 3.303 make_preconditioner 11 8.9 0.000 0.000 3.276 3.303 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.235 3.280 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.032 3.074 pw_transfer 1331 11.6 0.053 0.061 2.741 2.800 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.654 2.715 calculate_first_density_matrix 1 7.0 0.000 0.000 2.658 2.662 jit_kernel_multiply 13 15.9 2.555 2.572 2.555 2.572 mp_alltoall_d11v 2046 13.8 2.120 2.569 2.120 2.569 potential_pw2rs 110 12.3 0.006 0.007 2.522 2.551 fft_wrap_pw1pw2_140 451 13.1 0.170 0.190 2.246 2.307 acc_transpose_blocks 49320 15.4 0.221 0.233 2.234 2.299 fft3d_ps 1111 14.6 0.749 0.840 2.190 2.238 grid_collocate_task_list 110 9.6 2.087 2.187 2.087 2.187 mp_waitany 14300 13.8 1.818 2.017 1.818 2.017 mp_sum_d 3879 11.9 1.469 1.963 1.469 1.963 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.866 1.885 make_images_data 4110 15.4 0.043 0.045 1.743 1.861 hybrid_alltoall_any 4261 16.3 0.082 0.480 1.516 1.796 cp_fm_cholesky_invert 11 10.9 1.774 1.777 1.774 1.777 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.650 1.672 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.135000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.088932 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 586.264576E+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 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 1758009. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.041 67.534 67.535 qs_mol_dyn_low 1 2.0 0.003 0.008 67.213 67.222 qs_forces 11 3.9 0.002 0.002 67.139 67.141 qs_energies 11 4.9 0.002 0.006 63.867 63.871 scf_env_do_scf 11 5.9 0.001 0.001 55.389 55.393 scf_env_do_scf_inner_loop 99 6.5 0.012 0.045 47.827 47.828 dbcsr_multiply_generic 2055 12.4 0.111 0.117 37.342 37.512 velocity_verlet 10 3.0 0.001 0.001 35.522 35.524 qs_scf_new_mos 99 7.5 0.001 0.001 32.247 32.364 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.247 32.363 multiply_cannon 2055 13.4 0.223 0.245 30.841 32.064 ot_scf_mini 99 9.5 0.003 0.003 30.598 30.704 multiply_cannon_loop 2055 14.4 0.924 0.944 29.547 30.478 ot_mini 99 10.5 0.001 0.001 18.085 18.198 multiply_cannon_multrec 24660 15.4 7.603 9.026 13.818 15.175 rebuild_ks_matrix 110 8.3 0.000 0.001 13.432 13.553 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.432 13.552 qs_ot_get_derivative 99 11.5 0.001 0.002 12.253 12.361 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.840 11.941 mp_waitall_1 186928 16.3 7.629 9.973 7.629 9.973 multiply_cannon_sync_h2d 24660 15.4 6.932 8.012 6.932 8.012 init_scf_loop 11 6.9 0.001 0.003 7.527 7.528 multiply_cannon_metrocomm3 24660 15.4 0.068 0.069 5.136 7.381 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.551 7.330 apply_single 110 13.6 0.000 0.001 6.550 7.330 sum_up_and_integrate 110 10.3 0.052 0.060 6.421 6.434 dbcsr_mm_accdrv_process 52282 16.1 4.609 5.375 6.054 6.408 integrate_v_rspace 110 11.3 0.002 0.002 6.368 6.383 qs_ot_get_p 110 10.4 0.001 0.001 5.951 6.092 init_scf_run 11 5.9 0.000 0.001 6.073 6.074 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.073 6.074 ot_diis_step 99 11.5 0.010 0.010 5.785 5.785 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.659 5.681 calculate_rho_elec 110 8.6 0.039 0.047 5.658 5.680 prepare_preconditioner 11 7.9 0.000 0.000 5.518 5.533 make_preconditioner 11 8.9 0.001 0.006 5.518 5.533 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.631 5.337 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.112 5.261 make_m2s 4110 13.4 0.056 0.059 4.084 4.581 make_images 4110 14.4 0.400 0.449 3.975 4.468 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.089 4.111 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.663 3.663 wfi_extrapolate 11 7.9 0.001 0.001 3.439 3.439 pw_transfer 1331 11.6 0.065 0.071 3.194 3.338 grid_integrate_task_list 110 12.3 3.156 3.263 3.156 3.263 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.235 3.237 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.088 3.231 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.137 3.203 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.139 3.140 density_rs2pw 110 9.6 0.004 0.004 2.937 3.125 cp_fm_redistribute_end 48 14.0 2.337 3.114 2.339 3.114 cp_fm_diag_elpa_base 48 14.0 0.741 3.006 0.772 3.091 rs_pw_transfer 902 11.9 0.012 0.014 2.881 3.012 calculate_dm_sparse 110 9.5 0.001 0.001 2.951 2.979 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.899 2.947 make_images_data 4110 15.4 0.047 0.051 2.260 2.752 fft_wrap_pw1pw2_140 451 13.1 0.201 0.218 2.608 2.749 hybrid_alltoall_any 4261 16.3 0.103 0.442 2.010 2.737 fft3d_ps 1111 14.6 1.071 1.269 2.444 2.570 cp_fm_cholesky_invert 11 10.9 2.556 2.563 2.556 2.563 calculate_first_density_matrix 1 7.0 0.001 0.003 2.550 2.553 mp_sum_l 6514 12.8 1.802 2.432 1.802 2.432 potential_pw2rs 110 12.3 0.008 0.009 2.317 2.330 grid_collocate_task_list 110 9.6 2.120 2.254 2.120 2.254 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.939 1.959 mp_alltoall_d11v 2046 13.8 1.744 1.946 1.744 1.946 jit_kernel_multiply 10 16.3 1.092 1.938 1.092 1.938 multiply_cannon_metrocomm4 22605 15.4 0.074 0.077 0.810 1.903 qs_energies_init_hamiltonians 11 5.9 0.002 0.006 1.895 1.897 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.756 1.772 mp_irecv_dv 57340 16.2 0.685 1.689 0.685 1.689 mp_allgather_i34 2055 14.4 0.623 1.596 0.623 1.596 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.547 acc_transpose_blocks 24660 15.4 0.109 0.112 1.508 1.530 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.364 1.471 dbcsr_complete_redistribute 325 12.2 0.241 0.287 1.128 1.395 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=67.535000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.181818, yerr=6.027485 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 661.000192E+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 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 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 0.035 60.139 60.141 qs_mol_dyn_low 1 2.0 0.003 0.006 59.809 59.819 qs_forces 11 3.9 0.003 0.005 59.742 59.743 qs_energies 11 4.9 0.003 0.008 56.594 56.598 scf_env_do_scf 11 5.9 0.001 0.002 48.661 48.662 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.900 39.901 velocity_verlet 10 3.0 0.001 0.001 32.421 32.422 dbcsr_multiply_generic 2055 12.4 0.108 0.110 28.361 28.609 qs_scf_new_mos 99 7.5 0.001 0.001 25.511 25.598 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.511 25.597 ot_scf_mini 99 9.5 0.003 0.004 24.285 24.394 multiply_cannon 2055 13.4 0.213 0.238 22.016 23.358 multiply_cannon_loop 2055 14.4 0.616 0.637 20.820 21.871 ot_mini 99 10.5 0.001 0.001 13.656 13.765 rebuild_ks_matrix 110 8.3 0.000 0.001 12.088 12.202 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.087 12.202 multiply_cannon_multrec 16440 15.4 4.044 5.265 9.788 10.873 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.670 10.776 mp_waitall_1 146766 16.3 7.001 10.152 7.001 10.152 qs_ot_get_derivative 99 11.5 0.001 0.001 9.201 9.309 init_scf_loop 11 6.9 0.001 0.003 8.724 8.729 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.122 7.145 prepare_preconditioner 11 7.9 0.000 0.000 6.932 6.944 make_preconditioner 11 8.9 0.000 0.002 6.932 6.944 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.284 6.648 sum_up_and_integrate 110 10.3 0.059 0.060 6.420 6.434 integrate_v_rspace 110 11.3 0.002 0.003 6.360 6.374 qs_ot_get_p 110 10.4 0.001 0.002 5.889 6.011 dbcsr_mm_accdrv_process 34862 16.1 4.658 5.210 5.597 5.809 init_scf_run 11 5.9 0.000 0.001 5.522 5.522 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.521 5.522 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.479 5.490 calculate_rho_elec 110 8.6 0.058 0.059 5.479 5.489 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.964 5.409 apply_single 110 13.6 0.000 0.000 4.964 5.409 make_m2s 4110 13.4 0.050 0.051 4.172 4.532 ot_diis_step 99 11.5 0.011 0.011 4.423 4.423 make_images 4110 14.4 0.394 0.511 4.057 4.416 multiply_cannon_sync_h2d 16440 15.4 3.732 4.248 3.732 4.248 qs_ot_p2m_diag 48 11.0 0.041 0.044 4.154 4.159 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.807 3.807 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.174 3.795 grid_integrate_task_list 110 12.3 3.177 3.392 3.177 3.392 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.240 3.242 cp_fm_redistribute_end 48 14.0 2.006 3.200 2.008 3.200 cp_fm_diag_elpa_base 48 14.0 1.126 3.057 1.186 3.168 pw_transfer 1331 11.6 0.064 0.071 3.099 3.108 density_rs2pw 110 9.6 0.004 0.004 2.796 3.009 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.993 3.004 rs_pw_transfer 902 11.9 0.010 0.011 2.765 2.994 wfi_extrapolate 11 7.9 0.001 0.001 2.935 2.935 make_images_data 4110 15.4 0.043 0.047 2.368 2.803 cp_fm_cholesky_invert 11 10.9 2.786 2.793 2.786 2.793 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.770 2.771 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.128 2.714 calculate_dm_sparse 110 9.5 0.001 0.001 2.537 2.574 fft_wrap_pw1pw2_140 451 13.1 0.210 0.214 2.517 2.529 calculate_first_density_matrix 1 7.0 0.008 0.023 2.503 2.504 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.416 2.464 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.389 2.452 grid_collocate_task_list 110 9.6 2.173 2.374 2.173 2.374 fft3d_ps 1111 14.6 1.060 1.070 2.307 2.314 potential_pw2rs 110 12.3 0.010 0.011 2.280 2.294 multiply_cannon_metrocomm4 14385 15.4 0.044 0.047 0.837 2.288 mp_sum_l 6514 12.8 1.563 2.205 1.563 2.205 mp_irecv_dv 48980 15.7 0.768 2.162 0.768 2.162 mp_alltoall_d11v 2046 13.8 1.731 2.072 1.731 2.072 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.959 1.962 dbcsr_complete_redistribute 325 12.2 0.323 0.363 1.468 1.940 cp_fm_upper_to_full 70 13.6 1.383 1.868 1.383 1.868 cp_fm_cholesky_decompose 22 10.9 1.654 1.676 1.654 1.676 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.618 1.632 mp_allgather_i34 2055 14.4 0.521 1.581 0.521 1.581 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.494 1.511 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.365 1.472 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.993 1.453 mp_waitany 17072 13.8 1.165 1.381 1.165 1.381 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.282 1.291 acc_transpose_blocks 16440 15.4 0.071 0.073 1.207 1.228 rs_gather_matrices 110 12.3 0.137 0.151 0.856 1.213 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.141000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.818182, yerr=9.003213 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 741.003264E+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 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 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 0.020 0.035 64.426 64.427 qs_mol_dyn_low 1 2.0 0.003 0.005 64.078 64.087 qs_forces 11 3.9 0.002 0.002 64.010 64.010 qs_energies 11 4.9 0.005 0.018 60.651 60.654 scf_env_do_scf 11 5.9 0.001 0.001 52.419 52.422 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.632 40.633 velocity_verlet 10 3.0 0.001 0.001 36.701 36.703 dbcsr_multiply_generic 2055 12.4 0.113 0.115 29.297 29.474 qs_scf_new_mos 99 7.5 0.001 0.001 26.239 26.351 qs_scf_loop_do_ot 99 8.5 0.001 0.002 26.238 26.351 ot_scf_mini 99 9.5 0.003 0.003 24.618 24.718 multiply_cannon 2055 13.4 0.244 0.264 22.303 23.056 multiply_cannon_loop 2055 14.4 0.890 0.907 20.886 21.422 ot_mini 99 10.5 0.001 0.001 13.946 14.074 multiply_cannon_multrec 24660 15.4 4.210 6.789 12.637 13.883 rebuild_ks_matrix 110 8.3 0.000 0.000 11.925 12.022 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 11.925 12.021 init_scf_loop 11 6.9 0.001 0.004 11.742 11.742 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.563 10.649 prepare_preconditioner 11 7.9 0.000 0.000 10.005 10.021 make_preconditioner 11 8.9 0.001 0.003 10.004 10.021 qs_ot_get_derivative 99 11.5 0.001 0.001 9.824 9.931 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.192 9.693 dbcsr_mm_accdrv_process 52304 16.0 6.911 8.148 8.277 9.202 sum_up_and_integrate 110 10.3 0.068 0.071 6.325 6.337 integrate_v_rspace 110 11.3 0.002 0.003 6.257 6.267 mp_waitall_1 126806 16.4 4.426 6.220 4.426 6.220 qs_ot_get_p 110 10.4 0.001 0.001 5.663 5.821 make_m2s 4110 13.4 0.059 0.061 5.412 5.754 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.606 5.618 calculate_rho_elec 110 8.6 0.077 0.081 5.606 5.618 make_images 4110 14.4 0.576 0.700 5.273 5.611 init_scf_run 11 5.9 0.000 0.001 5.480 5.484 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.480 5.483 cp_fm_upper_to_full 70 13.8 3.356 4.788 3.356 4.788 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.003 4.091 apply_single 110 13.6 0.000 0.000 4.002 4.090 ot_diis_step 99 11.5 0.011 0.011 4.088 4.088 dbcsr_complete_redistribute 325 12.2 0.415 0.464 2.700 3.898 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.863 3.878 grid_integrate_task_list 110 12.3 3.274 3.420 3.274 3.420 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.385 3.386 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.168 3.349 multiply_cannon_sync_h2d 24660 15.4 3.175 3.334 3.175 3.334 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.271 3.318 pw_transfer 1331 11.6 0.064 0.072 3.242 3.268 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.137 3.164 hybrid_alltoall_any 4261 16.3 0.120 0.459 2.385 3.156 make_images_data 4110 15.4 0.046 0.050 2.755 3.089 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.010 3.068 multiply_cannon_metrocomm3 24660 15.4 0.035 0.037 1.399 3.066 wfi_extrapolate 11 7.9 0.001 0.001 2.972 2.972 density_rs2pw 110 9.6 0.004 0.004 2.766 2.963 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.803 2.960 mp_alltoall_i22 605 13.7 1.691 2.949 1.691 2.949 calculate_dm_sparse 110 9.5 0.001 0.001 2.909 2.939 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.781 2.784 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.778 2.781 cp_fm_redistribute_end 48 14.0 1.383 2.750 1.384 2.751 cp_fm_diag_elpa_base 48 14.0 1.283 2.617 1.364 2.729 cp_fm_cholesky_invert 11 10.9 2.710 2.717 2.710 2.717 fft_wrap_pw1pw2_140 451 13.1 0.202 0.212 2.655 2.684 rs_pw_transfer 902 11.9 0.010 0.011 2.413 2.674 fft3d_ps 1111 14.6 1.063 1.098 2.439 2.455 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.414 2.445 calculate_first_density_matrix 1 7.0 0.001 0.004 2.422 2.427 grid_collocate_task_list 110 9.6 2.228 2.406 2.228 2.406 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.253 2.253 potential_pw2rs 110 12.3 0.012 0.013 2.086 2.095 mp_alltoall_d11v 2046 13.8 1.847 2.043 1.847 2.043 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.693 1.727 cp_fm_cholesky_decompose 22 10.9 1.674 1.724 1.674 1.724 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.599 1.701 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.609 1.620 jit_kernel_multiply 9 15.6 1.031 1.561 1.031 1.561 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.525 1.540 acc_transpose_blocks 24660 15.4 0.102 0.106 1.494 1.527 mp_sum_l 6514 12.8 0.911 1.482 0.911 1.482 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.849 1.472 mp_irecv_dv 62702 16.1 0.749 1.395 0.749 1.395 mp_waitany 13376 13.8 1.036 1.337 1.036 1.337 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.203 1.302 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.427000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.636364, yerr=12.182497 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 838.922240E+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 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 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 0.016 0.033 54.625 54.625 qs_mol_dyn_low 1 2.0 0.003 0.004 54.389 54.399 qs_forces 11 3.9 0.002 0.002 54.320 54.322 qs_energies 11 4.9 0.001 0.001 50.697 50.704 scf_env_do_scf 11 5.9 0.000 0.001 42.508 42.508 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 34.749 34.750 velocity_verlet 10 3.0 0.001 0.001 30.661 30.664 dbcsr_multiply_generic 2055 12.4 0.104 0.106 22.806 22.998 qs_scf_new_mos 99 7.5 0.001 0.001 20.631 20.678 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.630 20.678 ot_scf_mini 99 9.5 0.002 0.002 19.393 19.419 multiply_cannon 2055 13.4 0.244 0.258 17.233 18.753 multiply_cannon_loop 2055 14.4 0.322 0.334 15.875 16.288 rebuild_ks_matrix 110 8.3 0.000 0.000 11.475 11.492 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.474 11.491 ot_mini 99 10.5 0.001 0.001 10.411 10.429 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.221 10.236 multiply_cannon_multrec 8220 15.4 3.207 4.399 7.454 8.408 init_scf_loop 11 6.9 0.000 0.000 7.709 7.711 mp_waitall_1 106626 16.5 6.144 7.677 6.144 7.677 qs_ot_get_derivative 99 11.5 0.001 0.001 6.640 6.663 sum_up_and_integrate 110 10.3 0.079 0.081 6.196 6.207 integrate_v_rspace 110 11.3 0.003 0.003 6.116 6.127 prepare_preconditioner 11 7.9 0.000 0.000 6.083 6.085 make_preconditioner 11 8.9 0.000 0.000 6.083 6.085 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.664 5.737 qs_rho_update_rho_low 110 7.6 0.000 0.001 5.608 5.621 calculate_rho_elec 110 8.6 0.115 0.115 5.608 5.620 qs_ot_get_p 110 10.4 0.001 0.001 5.060 5.086 init_scf_run 11 5.9 0.000 0.001 5.078 5.078 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.078 5.078 dbcsr_mm_accdrv_process 17442 15.9 2.860 3.962 4.117 5.021 make_m2s 4110 13.4 0.038 0.039 4.285 4.567 make_images 4110 14.4 0.637 0.696 4.156 4.437 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.985 4.334 ot_diis_step 99 11.5 0.012 0.012 3.750 3.750 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.667 3.695 apply_single 110 13.6 0.000 0.000 3.667 3.694 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.689 3.693 grid_integrate_task_list 110 12.3 3.369 3.520 3.369 3.520 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.385 3.386 pw_transfer 1331 11.6 0.064 0.068 3.265 3.275 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.158 3.172 multiply_cannon_sync_h2d 8220 15.4 2.916 3.051 2.916 3.051 cp_fm_cholesky_invert 11 10.9 2.952 2.956 2.952 2.956 make_images_data 4110 15.4 0.038 0.043 2.436 2.893 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.849 2.849 cp_fm_redistribute_end 48 14.0 0.722 2.820 0.726 2.821 density_rs2pw 110 9.6 0.004 0.004 2.665 2.802 cp_fm_diag_elpa_base 48 14.0 1.915 2.627 2.087 2.787 hybrid_alltoall_any 4261 16.3 0.200 0.864 2.335 2.750 wfi_extrapolate 11 7.9 0.001 0.001 2.720 2.720 fft_wrap_pw1pw2_140 451 13.1 0.212 0.217 2.690 2.711 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.658 2.661 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.534 2.535 calculate_dm_sparse 110 9.5 0.001 0.001 2.489 2.527 grid_collocate_task_list 110 9.6 2.326 2.479 2.326 2.479 fft3d_ps 1111 14.6 1.115 1.154 2.414 2.429 rs_pw_transfer 902 11.9 0.010 0.010 2.195 2.336 jit_kernel_multiply 13 15.6 0.944 2.296 0.944 2.296 calculate_first_density_matrix 1 7.0 0.000 0.000 2.273 2.274 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.174 2.184 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.773 1.994 potential_pw2rs 110 12.3 0.015 0.015 1.945 1.951 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.913 1.927 mp_alltoall_d11v 2046 13.8 1.631 1.895 1.631 1.895 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.801 1.814 cp_fm_cholesky_decompose 22 10.9 1.703 1.723 1.703 1.723 mp_allgather_i34 2055 14.4 0.546 1.669 0.546 1.669 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.502 1.621 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.587 1.590 dbcsr_complete_redistribute 325 12.2 0.561 0.582 1.469 1.555 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.465 qs_create_task_list 11 7.9 0.000 0.001 1.224 1.322 generate_qs_task_list 11 8.9 0.379 0.447 1.224 1.322 mp_waitany 9240 13.8 1.063 1.203 1.063 1.203 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.124 1.139 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.625000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=792.272727, yerr=10.349272 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 1.310863E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 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 0.020 0.045 85.612 85.612 qs_mol_dyn_low 1 2.0 0.003 0.004 85.292 85.302 qs_forces 11 3.9 0.002 0.002 85.226 85.227 qs_energies 11 4.9 0.003 0.003 81.177 81.179 scf_env_do_scf 11 5.9 0.000 0.001 71.264 71.264 velocity_verlet 10 3.0 0.001 0.001 54.917 54.923 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.790 42.792 dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.540 28.639 init_scf_loop 11 6.9 0.000 0.000 28.399 28.404 prepare_preconditioner 11 7.9 0.000 0.000 26.456 26.462 make_preconditioner 11 8.9 0.000 0.000 26.456 26.462 qs_scf_new_mos 99 7.5 0.001 0.001 26.388 26.439 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.387 26.438 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.717 25.928 ot_scf_mini 99 9.5 0.002 0.002 24.622 24.659 multiply_cannon 2055 13.4 0.346 0.372 21.539 22.334 multiply_cannon_loop 2055 14.4 0.340 0.345 19.738 20.029 cp_fm_upper_to_full 70 14.2 12.669 18.117 12.669 18.117 ot_mini 99 10.5 0.001 0.001 13.569 13.603 rebuild_ks_matrix 110 8.3 0.001 0.001 13.144 13.197 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.143 13.197 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.956 12.004 dbcsr_complete_redistribute 325 12.2 1.031 1.044 7.354 10.508 multiply_cannon_multrec 8220 15.4 4.358 4.543 9.557 9.658 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.303 9.452 qs_ot_get_derivative 99 11.5 0.001 0.001 8.994 9.031 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.723 8.837 mp_waitall_1 87304 16.6 7.768 8.647 7.768 8.647 mp_alltoall_i22 605 13.7 5.349 8.513 5.349 8.513 sum_up_and_integrate 110 10.3 0.151 0.153 6.631 6.644 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.488 6.527 calculate_rho_elec 110 8.6 0.227 0.227 6.487 6.527 integrate_v_rspace 110 11.3 0.003 0.004 6.480 6.493 qs_ot_get_p 110 10.4 0.001 0.001 5.843 5.897 make_m2s 4110 13.4 0.042 0.043 5.209 5.716 init_scf_run 11 5.9 0.000 0.001 5.637 5.637 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.637 5.637 make_images 4110 14.4 0.881 0.935 5.022 5.528 cp_fm_cholesky_invert 11 10.9 5.457 5.462 5.457 5.462 dbcsr_mm_accdrv_process 11614 15.7 3.314 3.636 5.058 5.323 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.673 5.146 apply_single 110 13.6 0.000 0.000 4.673 5.146 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.800 5.133 ot_diis_step 99 11.5 0.015 0.016 4.551 4.551 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.251 4.258 multiply_cannon_sync_h2d 8220 15.4 3.951 3.957 3.951 3.957 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.809 3.810 pw_transfer 1331 11.6 0.073 0.074 3.802 3.809 grid_integrate_task_list 110 12.3 3.654 3.710 3.654 3.710 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.686 3.693 qs_energies_init_hamiltonians 11 5.9 0.030 0.031 3.667 3.668 hybrid_alltoall_any 4261 16.3 0.256 0.554 2.818 3.476 make_images_data 4110 15.4 0.041 0.044 2.805 3.454 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.874 3.320 wfi_extrapolate 11 7.9 0.001 0.001 3.231 3.231 fft_wrap_pw1pw2_140 451 13.1 0.215 0.216 3.191 3.200 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.191 3.192 cp_fm_diag_elpa_base 48 14.0 2.663 2.858 3.189 3.189 calculate_dm_sparse 110 9.5 0.001 0.001 3.153 3.169 density_rs2pw 110 9.6 0.004 0.004 2.989 3.007 fft3d_ps 1111 14.6 1.266 1.275 2.892 2.903 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.875 2.878 grid_collocate_task_list 110 9.6 2.624 2.646 2.624 2.646 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.401 2.423 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.372 2.391 calculate_first_density_matrix 1 7.0 0.000 0.000 2.304 2.304 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.171 2.236 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.085 2.182 rs_pw_transfer 902 11.9 0.010 0.010 2.128 2.171 mp_alltoall_d11v 2046 13.8 2.040 2.093 2.040 2.093 potential_pw2rs 110 12.3 0.021 0.021 2.072 2.077 cp_fm_cholesky_decompose 22 10.9 2.056 2.071 2.056 2.071 qs_create_task_list 11 7.9 0.001 0.001 1.899 1.945 generate_qs_task_list 11 8.9 0.740 0.796 1.898 1.944 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.775 1.808 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.792 1.798 jit_kernel_multiply 10 15.3 1.540 1.742 1.540 1.742 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.612000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1186.636364, yerr=50.769126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 627.511296E+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 4107 56460. MP_Allreduce 11308 783. MP_Sync 170 MP_Alltoall 2242 2075722. MP_ISendRecv 49020 18752. MP_Wait 67312 MP_comm_split 83 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 0.016 0.034 203.145 203.146 qs_mol_dyn_low 1 2.0 0.003 0.004 202.760 202.774 qs_forces 11 3.9 0.003 0.004 202.676 202.677 qs_energies 11 4.9 0.001 0.002 197.179 197.193 scf_env_do_scf 11 5.9 0.001 0.001 180.605 180.609 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 160.093 160.095 dbcsr_multiply_generic 2527 12.6 0.230 0.238 124.554 125.148 velocity_verlet 10 3.0 0.001 0.001 122.753 122.754 qs_scf_new_mos 118 7.6 0.001 0.001 121.202 121.484 qs_scf_loop_do_ot 118 8.6 0.001 0.001 121.201 121.483 ot_scf_mini 118 9.6 0.003 0.003 114.601 114.845 multiply_cannon 2527 13.6 0.237 0.243 101.224 103.956 multiply_cannon_loop 2527 14.6 2.159 2.235 99.066 101.108 ot_mini 118 10.6 0.001 0.001 65.927 66.196 multiply_cannon_multrec 60648 15.6 33.393 35.270 41.817 43.680 qs_ot_get_derivative 118 11.6 0.001 0.001 40.911 41.152 rebuild_ks_matrix 129 8.3 0.001 0.001 33.375 33.805 qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.016 33.374 33.804 mp_waitall_1 293764 16.2 28.389 31.070 28.389 31.070 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.061 30.441 multiply_cannon_sync_h2d 60648 15.6 27.510 29.561 27.510 29.561 qs_ot_get_p 129 10.4 0.001 0.001 26.683 26.872 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.447 25.145 apply_single 129 13.6 0.001 0.001 24.447 25.145 ot_diis_step 118 11.6 0.008 0.008 24.655 24.656 init_scf_loop 11 6.9 0.000 0.000 20.436 20.437 qs_ot_p2m_diag 83 11.4 0.077 0.095 19.988 20.123 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.091 19.296 multiply_cannon_metrocomm3 60648 15.6 0.118 0.125 15.731 18.543 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.488 17.490 prepare_preconditioner 11 7.9 0.000 0.000 15.845 15.895 make_preconditioner 11 8.9 0.000 0.000 15.845 15.895 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.064 15.218 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.666 14.671 cp_fm_redistribute_end 83 14.4 11.558 14.596 11.569 14.597 cp_fm_diag_elpa_base 83 14.4 2.988 14.381 3.019 14.499 make_m2s 5054 13.6 0.104 0.114 13.814 14.161 sum_up_and_integrate 129 10.3 0.089 0.108 13.999 14.020 make_images 5054 14.6 0.403 0.421 13.634 13.995 integrate_v_rspace 129 11.3 0.003 0.004 13.909 13.933 qs_rho_update_rho_low 129 7.7 0.001 0.001 12.696 12.788 calculate_rho_elec 129 8.7 0.045 0.064 12.695 12.788 init_scf_run 11 5.9 0.000 0.001 12.436 12.437 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.436 12.437 mp_sum_l 7930 13.1 8.190 9.660 8.190 9.660 wfi_extrapolate 11 7.9 0.001 0.001 9.067 9.067 cp_fm_cholesky_invert 11 10.9 8.996 9.004 8.996 9.004 dbcsr_mm_accdrv_process 125468 16.2 3.348 3.481 7.985 8.509 calculate_dm_sparse 129 9.5 0.001 0.001 8.401 8.486 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 7.986 8.153 qs_ot_get_orbitals 118 10.6 0.001 0.001 7.865 8.013 make_images_data 5054 15.6 0.068 0.074 6.758 7.714 multiply_cannon_metrocomm1 60648 15.6 0.087 0.090 5.834 7.638 grid_integrate_task_list 129 12.3 7.175 7.597 7.175 7.597 hybrid_alltoall_any 5240 16.5 0.295 2.281 5.924 7.262 pw_transfer 1559 11.6 0.075 0.108 6.843 7.126 fft_wrap_pw1pw2 1301 12.7 0.010 0.013 6.638 6.895 density_rs2pw 129 9.7 0.006 0.007 6.445 6.873 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.770 6.777 rs_pw_transfer 1054 12.0 0.016 0.019 5.615 6.030 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.902 5.981 fft_wrap_pw1pw2_140 527 13.2 0.449 0.518 5.714 5.902 fft3d_ps 1301 14.7 2.107 2.587 5.418 5.616 mp_alltoall_d11v 2423 14.1 4.194 5.243 4.194 5.243 grid_collocate_task_list 129 9.7 4.763 5.076 4.763 5.076 cp_fm_cholesky_decompose 22 10.9 4.651 4.666 4.651 4.666 potential_pw2rs 129 12.3 0.009 0.011 4.441 4.471 mp_sum_d 4489 12.2 3.588 4.321 3.588 4.321 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.146000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.272727, yerr=6.823634 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 827.703296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826487232 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56823. MP_Allreduce 11322 944. MP_Sync 170 MP_Alltoall 1983 5961873. MP_ISendRecv 24252 47072. MP_Wait 38240 MP_comm_split 83 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.041 190.380 190.381 qs_mol_dyn_low 1 2.0 0.003 0.007 189.956 189.969 qs_forces 11 3.9 0.003 0.003 189.875 189.875 qs_energies 11 4.9 0.003 0.009 183.179 183.193 scf_env_do_scf 11 5.9 0.001 0.001 166.998 167.008 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 134.125 134.127 velocity_verlet 10 3.0 0.001 0.001 120.050 120.051 dbcsr_multiply_generic 2527 12.6 0.187 0.193 98.072 99.294 qs_scf_new_mos 118 7.6 0.001 0.001 95.308 95.928 qs_scf_loop_do_ot 118 8.6 0.001 0.001 95.307 95.927 ot_scf_mini 118 9.6 0.004 0.005 90.451 91.115 multiply_cannon 2527 13.6 0.483 0.534 77.861 82.437 multiply_cannon_loop 2527 14.6 1.258 1.292 74.539 77.158 ot_mini 118 10.6 0.001 0.001 50.305 50.909 mp_waitall_1 228564 16.4 25.562 39.406 25.562 39.406 multiply_cannon_multrec 30324 15.6 21.871 26.446 31.548 36.335 rebuild_ks_matrix 129 8.3 0.001 0.001 32.872 33.313 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 32.871 33.313 init_scf_loop 11 6.9 0.001 0.002 32.782 32.786 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.629 30.059 qs_ot_get_derivative 118 11.6 0.001 0.002 27.974 28.637 multiply_cannon_metrocomm3 30324 15.6 0.093 0.098 16.217 28.534 prepare_preconditioner 11 7.9 0.000 0.000 28.406 28.481 make_preconditioner 11 8.9 0.000 0.001 28.406 28.481 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.109 27.642 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.416 23.535 apply_single 129 13.6 0.001 0.001 22.415 23.535 qs_ot_get_p 129 10.4 0.001 0.002 21.796 22.429 ot_diis_step 118 11.6 0.015 0.015 22.162 22.164 multiply_cannon_sync_h2d 30324 15.6 19.211 21.476 19.211 21.476 qs_ot_p2m_diag 83 11.4 0.187 0.215 16.955 16.993 cp_fm_cholesky_invert 11 10.9 16.648 16.661 16.648 16.661 make_m2s 5054 13.6 0.090 0.096 14.470 16.056 make_images 5054 14.6 1.168 1.353 14.261 15.840 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.804 15.805 sum_up_and_integrate 129 10.3 0.118 0.134 14.407 14.436 integrate_v_rspace 129 11.3 0.003 0.004 14.289 14.324 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.026 13.056 calculate_rho_elec 129 8.7 0.088 0.106 13.026 13.056 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.667 12.679 cp_fm_redistribute_end 83 14.4 7.361 12.600 7.370 12.601 cp_fm_diag_elpa_base 83 14.4 4.994 12.143 5.208 12.507 init_scf_run 11 5.9 0.000 0.001 11.421 11.423 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.421 11.423 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.899 11.359 multiply_cannon_metrocomm4 27797 15.6 0.099 0.115 3.846 10.837 make_images_data 5054 15.6 0.066 0.072 8.853 10.759 mp_irecv_dv 70031 16.3 3.648 10.441 3.648 10.441 hybrid_alltoall_any 5240 16.5 0.345 1.498 7.593 10.046 dbcsr_mm_accdrv_process 62734 16.2 4.572 5.307 9.140 9.745 wfi_extrapolate 11 7.9 0.001 0.001 8.343 8.343 pw_transfer 1559 11.6 0.085 0.096 7.820 7.885 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.594 7.657 grid_integrate_task_list 129 12.3 7.240 7.618 7.240 7.618 density_rs2pw 129 9.7 0.006 0.006 6.774 7.273 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.347 7.072 cp_fm_cholesky_decompose 22 10.9 6.882 6.986 6.882 6.986 fft_wrap_pw1pw2_140 527 13.2 0.473 0.522 6.628 6.690 calculate_dm_sparse 129 9.5 0.001 0.001 6.527 6.688 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.108 6.117 rs_pw_transfer 1054 12.0 0.014 0.017 5.592 6.043 fft3d_ps 1301 14.7 2.794 2.938 5.953 5.996 mp_sum_l 7930 13.1 3.958 5.933 3.958 5.933 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.388 5.456 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.261 5.405 grid_collocate_task_list 129 9.7 4.952 5.318 4.952 5.318 mp_allgather_i34 2527 14.6 1.885 5.194 1.885 5.194 potential_pw2rs 129 12.3 0.015 0.017 4.815 4.839 mp_alltoall_d11v 2423 14.1 4.136 4.679 4.136 4.679 dbcsr_complete_redistribute 395 12.7 0.767 0.836 3.145 3.985 mp_sum_d 4492 12.2 2.644 3.940 2.644 3.940 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.381000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.727273, yerr=3.440161 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 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 938.553344E+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 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4087 57167. MP_Allreduce 11256 986. MP_Sync 168 MP_Alltoall 1700 9383497. MP_ISendRecv 15748 75008. MP_Wait 29528 MP_comm_split 82 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 0.058 0.071 174.521 174.523 qs_mol_dyn_low 1 2.0 0.003 0.004 174.033 174.047 qs_forces 11 3.9 0.003 0.003 173.914 173.919 qs_energies 11 4.9 0.003 0.007 167.425 167.434 scf_env_do_scf 11 5.9 0.001 0.002 152.141 152.142 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 117.087 117.088 velocity_verlet 10 3.0 0.001 0.001 111.489 111.492 dbcsr_multiply_generic 2485 12.5 0.179 0.184 80.987 82.033 qs_scf_new_mos 116 7.6 0.001 0.001 80.897 81.301 qs_scf_loop_do_ot 116 8.6 0.001 0.002 80.896 81.300 ot_scf_mini 116 9.6 0.004 0.004 76.780 77.240 multiply_cannon 2485 13.5 0.496 0.518 61.209 65.349 multiply_cannon_loop 2485 14.5 0.849 0.875 58.140 60.893 ot_mini 116 10.6 0.001 0.001 42.217 42.671 init_scf_loop 11 6.9 0.002 0.012 34.955 34.956 mp_waitall_1 176908 16.5 25.403 34.950 25.403 34.950 prepare_preconditioner 11 7.9 0.000 0.000 30.949 30.996 make_preconditioner 11 8.9 0.000 0.002 30.949 30.996 rebuild_ks_matrix 127 8.3 0.001 0.001 29.821 30.374 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 29.820 30.373 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.619 29.965 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.914 27.423 multiply_cannon_multrec 19880 15.5 13.337 16.498 21.967 25.139 multiply_cannon_metrocomm3 19880 15.5 0.060 0.063 15.269 24.530 qs_ot_get_derivative 116 11.6 0.001 0.002 22.441 22.888 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.886 20.898 apply_single 127 13.6 0.001 0.001 19.886 20.898 qs_ot_get_p 127 10.4 0.001 0.001 20.007 20.491 ot_diis_step 116 11.6 0.017 0.018 19.673 19.673 multiply_cannon_sync_h2d 19880 15.5 14.078 16.151 14.078 16.151 qs_ot_p2m_diag 82 11.4 0.262 0.268 15.819 15.827 make_m2s 4970 13.5 0.080 0.085 14.817 15.753 make_images 4970 14.5 1.183 1.267 14.586 15.517 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.822 14.823 cp_fm_cholesky_invert 11 10.9 14.497 14.506 14.497 14.506 sum_up_and_integrate 127 10.3 0.133 0.144 13.987 14.011 integrate_v_rspace 127 11.3 0.003 0.004 13.854 13.880 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.929 12.958 calculate_rho_elec 127 8.7 0.130 0.145 12.928 12.957 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.687 11.688 cp_fm_redistribute_end 82 14.4 4.392 11.624 4.408 11.627 cp_fm_diag_elpa_base 82 14.4 6.795 11.053 7.199 11.532 make_images_data 4970 15.5 0.060 0.066 9.233 10.602 init_scf_run 11 5.9 0.000 0.001 10.320 10.321 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.320 10.321 hybrid_alltoall_any 5155 16.4 0.426 1.956 7.937 9.863 multiply_cannon_metrocomm4 17395 15.5 0.059 0.070 3.424 9.516 mp_irecv_dv 49801 16.2 3.303 9.268 3.303 9.268 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.748 9.072 dbcsr_mm_accdrv_process 41158 16.2 4.356 5.115 8.096 8.245 pw_transfer 1535 11.6 0.084 0.104 7.702 7.809 grid_integrate_task_list 127 12.3 7.237 7.720 7.237 7.720 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.482 7.595 cp_fm_upper_to_full 104 14.5 5.729 7.429 5.729 7.429 wfi_extrapolate 11 7.9 0.001 0.001 7.372 7.372 cp_fm_cholesky_decompose 22 10.9 7.338 7.362 7.338 7.362 density_rs2pw 127 9.7 0.005 0.006 6.440 6.712 fft_wrap_pw1pw2_140 519 13.2 0.474 0.523 6.575 6.689 dbcsr_complete_redistribute 393 12.7 1.171 1.201 4.557 6.288 fft3d_ps 1281 14.7 2.672 2.883 5.764 5.834 calculate_dm_sparse 127 9.5 0.001 0.001 5.710 5.811 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.428 5.436 grid_collocate_task_list 127 9.7 5.031 5.332 5.031 5.332 rs_pw_transfer 1038 11.9 0.013 0.015 4.995 5.290 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.514 5.185 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.368 5.097 mp_alltoall_d11v 2401 14.1 4.260 5.021 4.260 5.021 mp_allgather_i34 2485 14.5 1.609 4.862 1.609 4.862 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.507 4.658 mp_sum_l 7804 13.0 3.163 4.557 3.163 4.557 potential_pw2rs 127 12.3 0.020 0.022 4.440 4.456 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.998 4.031 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.310 3.986 mp_alltoall_i22 712 14.1 1.909 3.746 1.909 3.746 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.716 3.717 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=174.523000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=891.181818, yerr=9.163348 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.138360E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769793E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921130560 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56813. MP_Allreduce 11321 1065. MP_Sync 170 MP_Alltoall 1724 12509439. MP_ISendRecv 11868 75008. MP_Wait 28546 MP_comm_split 83 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 0.031 0.080 187.896 187.896 qs_mol_dyn_low 1 2.0 0.003 0.004 187.478 187.491 qs_forces 11 3.9 0.003 0.003 187.371 187.377 qs_energies 11 4.9 0.002 0.004 180.377 180.387 scf_env_do_scf 11 5.9 0.001 0.001 163.710 163.721 velocity_verlet 10 3.0 0.001 0.001 125.196 125.199 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 116.573 116.574 qs_scf_new_mos 118 7.6 0.001 0.001 80.789 81.088 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.789 81.088 dbcsr_multiply_generic 2527 12.6 0.191 0.195 79.769 80.623 ot_scf_mini 118 9.6 0.003 0.004 76.240 76.589 multiply_cannon 2527 13.6 0.562 0.605 55.075 58.178 multiply_cannon_loop 2527 14.6 1.197 1.229 51.229 53.244 init_scf_loop 11 6.9 0.001 0.005 47.013 47.014 prepare_preconditioner 11 7.9 0.000 0.000 42.919 42.947 make_preconditioner 11 8.9 0.000 0.001 42.919 42.947 ot_mini 118 10.6 0.001 0.001 42.473 42.813 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.387 41.515 multiply_cannon_multrec 30324 15.6 14.187 19.645 26.203 31.084 rebuild_ks_matrix 129 8.3 0.001 0.001 29.206 29.507 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 29.205 29.506 mp_waitall_1 154994 16.5 17.395 27.423 17.395 27.423 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.429 26.701 qs_ot_get_derivative 118 11.6 0.001 0.002 22.605 22.954 make_m2s 5054 13.6 0.096 0.098 20.351 21.554 make_images 5054 14.6 1.981 2.289 20.043 21.244 qs_ot_get_p 129 10.4 0.001 0.001 19.853 20.190 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.235 19.895 apply_single 129 13.6 0.001 0.001 19.235 19.895 ot_diis_step 118 11.6 0.018 0.019 19.745 19.747 cp_fm_upper_to_full 105 14.7 11.366 16.784 11.366 16.784 cp_fm_cholesky_invert 11 10.9 16.283 16.292 16.283 16.292 qs_ot_p2m_diag 83 11.4 0.343 0.392 15.769 15.822 multiply_cannon_metrocomm3 30324 15.6 0.047 0.049 6.377 15.253 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.487 14.488 sum_up_and_integrate 129 10.3 0.141 0.154 14.181 14.203 integrate_v_rspace 129 11.3 0.003 0.004 14.039 14.066 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.211 13.242 calculate_rho_elec 129 8.7 0.176 0.192 13.210 13.242 dbcsr_complete_redistribute 395 12.7 1.519 1.640 9.210 13.078 make_images_data 5054 15.6 0.064 0.068 10.905 12.726 multiply_cannon_sync_h2d 30324 15.6 11.860 12.696 11.860 12.696 dbcsr_mm_accdrv_process 62756 16.2 7.368 8.430 11.585 12.101 hybrid_alltoall_any 5240 16.5 0.531 2.236 9.856 11.720 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.797 11.632 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.377 11.379 cp_fm_redistribute_end 83 14.4 1.936 11.296 1.951 11.303 cp_fm_diag_elpa_base 83 14.4 8.733 10.702 9.319 11.192 init_scf_run 11 5.9 0.000 0.001 10.763 10.765 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.763 10.764 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.509 10.276 mp_alltoall_i22 718 14.1 5.755 9.624 5.755 9.624 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.310 9.563 pw_transfer 1559 11.6 0.085 0.101 7.919 7.996 grid_integrate_task_list 129 12.3 7.600 7.961 7.600 7.961 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.694 7.774 cp_fm_cholesky_decompose 22 10.9 7.584 7.669 7.584 7.669 wfi_extrapolate 11 7.9 0.001 0.001 7.572 7.573 fft_wrap_pw1pw2_140 527 13.2 0.487 0.492 6.804 6.901 multiply_cannon_metrocomm4 25270 15.6 0.076 0.087 2.798 6.897 density_rs2pw 129 9.7 0.005 0.006 6.271 6.651 mp_irecv_dv 76685 16.2 2.650 6.635 2.650 6.635 calculate_dm_sparse 129 9.5 0.001 0.001 6.214 6.297 fft3d_ps 1301 14.7 2.817 2.868 5.905 5.961 grid_collocate_task_list 129 9.7 5.249 5.708 5.249 5.708 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.540 5.586 mp_alltoall_d11v 2423 14.1 4.872 5.277 4.872 5.277 rs_pw_transfer 1054 12.0 0.013 0.014 4.630 5.018 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.445 4.533 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.423 4.521 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.434 4.434 potential_pw2rs 129 12.3 0.023 0.023 4.308 4.321 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.222 4.275 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.896000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1069.636364, yerr=20.481800 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.529143E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4039 57686. MP_Allreduce 11094 1171. MP_Sync 88 MP_Alltoall 1724 18848034. MP_ISendRecv 7740 122880. MP_Wait 20114 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 169.830 169.830 qs_mol_dyn_low 1 2.0 0.003 0.004 169.467 169.480 qs_forces 11 3.9 0.003 0.003 169.365 169.373 qs_energies 11 4.9 0.006 0.011 162.115 162.123 scf_env_do_scf 11 5.9 0.001 0.001 145.187 145.199 velocity_verlet 10 3.0 0.001 0.001 111.789 111.793 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 109.917 109.919 dbcsr_multiply_generic 2529 12.6 0.183 0.189 74.465 74.983 qs_scf_new_mos 118 7.6 0.001 0.001 74.105 74.218 qs_scf_loop_do_ot 118 8.6 0.001 0.001 74.104 74.217 ot_scf_mini 118 9.6 0.004 0.004 69.634 69.726 multiply_cannon 2529 13.6 0.587 0.641 54.894 59.110 multiply_cannon_loop 2529 14.6 0.450 0.464 50.096 51.053 ot_mini 118 10.6 0.001 0.001 39.727 39.813 init_scf_loop 11 6.9 0.000 0.000 35.119 35.121 mp_waitall_1 130746 16.6 25.932 33.437 25.932 33.437 prepare_preconditioner 11 7.9 0.000 0.000 31.325 31.349 make_preconditioner 11 8.9 0.000 0.000 31.325 31.349 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.172 29.442 rebuild_ks_matrix 129 8.3 0.001 0.001 28.620 28.726 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 28.620 28.725 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.167 26.265 multiply_cannon_multrec 10116 15.6 10.529 14.406 17.985 20.914 ot_diis_step 118 11.6 0.020 0.021 19.976 19.976 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.548 19.866 apply_single 129 13.6 0.001 0.001 19.547 19.866 qs_ot_get_derivative 118 11.6 0.002 0.002 19.683 19.775 multiply_cannon_metrocomm3 10116 15.6 0.023 0.024 12.331 19.178 make_m2s 5058 13.6 0.066 0.069 16.006 18.637 make_images 5058 14.6 2.308 2.858 15.699 18.322 cp_fm_cholesky_invert 11 10.9 17.830 17.837 17.830 17.837 qs_ot_get_p 129 10.4 0.001 0.001 16.941 17.048 sum_up_and_integrate 129 10.3 0.182 0.192 14.030 14.074 integrate_v_rspace 129 11.3 0.004 0.004 13.848 13.901 qs_ot_p2m_diag 84 11.4 0.502 0.507 13.231 13.248 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.213 13.243 calculate_rho_elec 129 8.7 0.260 0.271 13.212 13.242 make_images_data 5058 15.6 0.053 0.060 9.745 12.674 hybrid_alltoall_any 5245 16.5 0.815 3.591 9.608 12.306 multiply_cannon_sync_h2d 10116 15.6 11.748 12.297 11.748 12.297 cp_dbcsr_syevd 84 12.4 0.005 0.005 12.090 12.091 init_scf_run 11 5.9 0.000 0.001 10.183 10.184 scf_env_initial_rho_setup 11 6.9 0.000 0.000 10.183 10.184 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.107 9.108 cp_fm_diag_elpa_base 84 14.4 8.862 8.933 9.100 9.100 grid_integrate_task_list 129 12.3 7.841 8.065 7.841 8.065 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 7.940 8.012 cp_fm_cholesky_decompose 22 10.9 7.845 7.933 7.845 7.933 pw_transfer 1559 11.6 0.083 0.091 7.734 7.748 dbcsr_mm_accdrv_process 20934 16.1 2.760 3.560 7.081 7.716 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.512 7.527 multiply_cannon_metrocomm1 10116 15.6 0.028 0.029 4.440 7.430 mp_allgather_i34 2529 14.6 2.995 7.255 2.995 7.255 wfi_extrapolate 11 7.9 0.001 0.001 7.241 7.241 fft_wrap_pw1pw2_140 527 13.2 0.507 0.531 6.635 6.656 calculate_dm_sparse 129 9.5 0.001 0.001 6.163 6.249 density_rs2pw 129 9.7 0.005 0.006 5.897 6.235 grid_collocate_task_list 129 9.7 5.521 5.823 5.521 5.823 fft3d_ps 1301 14.7 2.744 2.821 5.653 5.683 dbcsr_complete_redistribute 397 12.7 2.130 2.176 5.211 5.575 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.210 5.210 mp_alltoall_d11v 2429 14.1 4.766 5.174 4.766 5.174 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.136 5.141 rs_pw_transfer 1054 12.0 0.013 0.013 4.003 4.338 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.054 4.085 potential_pw2rs 129 12.3 0.026 0.027 4.008 4.019 multiply_cannon_metrocomm4 7587 15.6 0.023 0.026 1.869 3.853 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.548 3.843 mp_irecv_dv 29102 15.9 1.832 3.784 1.832 3.784 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.421 3.741 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.710 3.739 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.506 3.604 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.434 3.455 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.830000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1420.272727, yerr=60.862126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 11.696234E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.026571E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+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 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350290592 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 58886. MP_Allreduce 11047 1513. MP_Sync 87 MP_Alltoall 1712 36974169. MP_ISendRecv 3584 218624. MP_Wait 11594 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.051 285.863 285.864 qs_mol_dyn_low 1 2.0 0.003 0.005 285.248 285.260 qs_forces 11 3.9 0.003 0.003 285.159 285.162 qs_energies 11 4.9 0.001 0.001 276.569 276.583 scf_env_do_scf 11 5.9 0.001 0.001 254.754 254.773 velocity_verlet 10 3.0 0.001 0.001 206.823 206.831 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 131.206 131.209 init_scf_loop 11 6.9 0.000 0.000 123.295 123.297 prepare_preconditioner 11 7.9 0.000 0.000 118.701 118.732 make_preconditioner 11 8.9 0.000 0.000 118.701 118.732 make_full_inverse_cholesky 11 9.9 0.000 0.000 94.879 115.877 qs_scf_new_mos 117 7.6 0.001 0.001 89.574 89.686 qs_scf_loop_do_ot 117 8.6 0.001 0.001 89.573 89.685 ot_scf_mini 117 9.6 0.004 0.004 84.831 84.865 dbcsr_multiply_generic 2507 12.6 0.217 0.224 82.960 83.472 cp_fm_upper_to_full 105 14.8 52.917 75.716 52.917 75.716 multiply_cannon 2507 13.6 0.703 0.732 58.792 59.619 multiply_cannon_loop 2507 14.6 0.472 0.487 55.130 56.405 ot_mini 117 10.6 0.001 0.001 44.088 44.119 dbcsr_complete_redistribute 395 12.7 3.983 4.026 29.413 41.950 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.053 38.636 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.776 36.283 mp_alltoall_i22 716 14.1 21.588 34.170 21.588 34.170 rebuild_ks_matrix 128 8.3 0.001 0.001 33.212 33.250 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 33.212 33.250 cp_fm_cholesky_invert 11 10.9 33.015 33.022 33.015 33.022 mp_waitall_1 105466 16.7 27.853 31.723 27.853 31.723 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.994 31.035 qs_ot_get_p 128 10.4 0.001 0.001 25.345 25.353 qs_ot_get_derivative 117 11.6 0.002 0.002 24.120 24.153 qs_ot_p2m_diag 83 11.4 0.879 0.884 21.383 21.409 make_m2s 5014 13.6 0.076 0.079 19.595 20.564 make_images 5014 14.6 3.769 3.878 19.117 20.091 ot_diis_step 117 11.6 0.022 0.023 19.944 19.944 cp_dbcsr_syevd 83 12.4 0.005 0.006 19.681 19.683 multiply_cannon_metrocomm3 10028 15.6 0.024 0.024 18.628 19.677 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.210 19.410 apply_single 128 13.6 0.001 0.001 19.210 19.410 multiply_cannon_multrec 10028 15.6 10.537 12.380 18.183 18.225 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.511 16.511 cp_fm_diag_elpa_base 83 14.4 12.149 13.755 16.508 16.508 multiply_cannon_sync_h2d 10028 15.6 15.663 15.669 15.663 15.669 sum_up_and_integrate 128 10.3 0.322 0.323 15.477 15.562 integrate_v_rspace 128 11.3 0.004 0.004 15.154 15.240 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.804 14.831 calculate_rho_elec 128 8.7 0.483 0.484 14.803 14.831 hybrid_alltoall_any 5200 16.5 1.300 3.024 10.616 12.485 make_images_data 5014 15.6 0.060 0.063 10.394 12.142 init_scf_run 11 5.9 0.000 0.001 11.978 11.978 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.977 11.978 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.335 9.369 dbcsr_mm_accdrv_process 20762 16.1 3.882 5.726 7.412 9.241 grid_integrate_task_list 128 12.3 8.540 8.733 8.540 8.733 cp_fm_cholesky_decompose 22 10.9 8.699 8.729 8.699 8.729 wfi_extrapolate 11 7.9 0.001 0.001 8.651 8.651 pw_transfer 1547 11.6 0.090 0.091 8.160 8.169 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 7.927 7.937 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.885 7.886 fft_wrap_pw1pw2_140 523 13.2 0.541 0.546 7.044 7.062 mp_alltoall_d11v 2415 14.1 6.715 6.864 6.715 6.864 calculate_dm_sparse 128 9.5 0.001 0.001 6.662 6.764 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.511 6.592 grid_collocate_task_list 128 9.7 6.336 6.370 6.336 6.370 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.007 6.087 density_rs2pw 128 9.7 0.005 0.005 5.950 5.999 fft3d_ps 1291 14.7 2.760 2.776 5.967 5.971 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=285.864000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2672.909091, yerr=188.929739 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 1.261703E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6799628. MP_ISendRecv 570 19200. MP_Wait 1302 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 0.019 0.033 84.854 84.854 qs_energies 1 2.0 0.000 0.000 84.411 84.418 ls_scf 1 3.0 0.000 0.000 83.517 83.523 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.682 72.869 multiply_cannon 111 7.7 0.017 0.020 55.901 57.135 multiply_cannon_loop 111 8.7 0.212 0.231 52.455 53.993 ls_scf_main 1 4.0 0.000 0.000 52.248 52.248 density_matrix_trs4 2 5.0 0.002 0.003 46.732 46.818 ls_scf_init_scf 1 4.0 0.000 0.000 28.202 28.206 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.118 27.201 mp_waitall_1 11316 10.9 22.495 25.239 22.495 25.239 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.024 25.053 multiply_cannon_multrec 2664 9.7 8.144 9.003 15.548 17.439 multiply_cannon_sync_h2d 2664 9.7 13.564 15.241 13.564 15.241 make_m2s 222 7.7 0.008 0.011 13.025 13.545 make_images 222 8.7 0.098 0.109 13.003 13.525 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.779 12.686 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.435 8.869 make_images_data 222 9.7 0.004 0.005 7.604 8.222 hybrid_alltoall_any 227 10.6 0.215 1.822 6.432 8.087 dbcsr_mm_accdrv_process 4760 10.4 0.514 0.618 7.023 8.047 dbcsr_mm_accdrv_process_sort 4760 11.4 6.310 7.246 6.310 7.246 calculate_norms 4752 9.8 5.515 6.242 5.515 6.242 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.123 5.313 mp_sum_l 807 5.4 3.215 4.506 3.215 4.506 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.024 3.630 mp_irecv_dv 6231 10.9 2.006 3.601 2.006 3.601 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.376 3.448 make_images_sizes 222 9.7 0.000 0.000 0.794 3.396 mp_alltoall_i44 222 10.7 0.793 3.396 0.793 3.396 arnoldi_extremal 4 6.8 0.000 0.000 3.180 3.212 arnoldi_normal_ev 4 7.8 0.001 0.003 3.180 3.212 build_subspace 16 8.4 0.009 0.012 3.077 3.079 ls_scf_post 1 4.0 0.000 0.000 3.067 3.074 ls_scf_store_result 1 5.0 0.000 0.000 2.868 2.910 dbcsr_special_finalize 555 9.7 0.005 0.006 2.274 2.701 dbcsr_merge_single_wm 555 10.7 0.463 0.603 2.267 2.692 make_images_pack 222 9.7 2.207 2.636 2.209 2.638 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.301 2.537 dbcsr_sort_data 658 11.4 2.063 2.468 2.063 2.468 dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.452 2.066 2.454 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.205 2.306 buffer_matrices_ensure_size 222 8.7 1.754 2.106 1.754 2.106 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.720 1.723 rebuild_ks_matrix 3 7.3 0.000 0.000 1.711 1.714 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.710 1.714 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.854000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 2.072490E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 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 0.042 0.127 90.898 90.900 qs_energies 1 2.0 0.000 0.001 90.219 90.227 ls_scf 1 3.0 0.000 0.000 88.891 88.895 dbcsr_multiply_generic 111 6.7 0.015 0.015 75.084 75.493 multiply_cannon 111 7.7 0.027 0.045 52.977 56.701 ls_scf_main 1 4.0 0.000 0.000 54.658 54.670 multiply_cannon_loop 111 8.7 0.117 0.123 49.740 53.206 density_matrix_trs4 2 5.0 0.002 0.003 49.031 49.233 ls_scf_init_scf 1 4.0 0.000 0.000 30.697 30.699 mp_waitall_1 9246 10.9 21.049 29.916 21.049 29.916 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.536 29.665 multiply_cannon_multrec 1332 9.7 13.093 17.215 22.416 27.702 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.127 27.137 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.473 20.309 make_m2s 222 7.7 0.006 0.007 15.577 16.270 make_images 222 8.7 1.579 1.974 15.547 16.242 dbcsr_mm_accdrv_process 4041 10.4 0.268 0.454 8.928 10.502 dbcsr_mm_accdrv_process_sort 4041 11.4 8.518 10.054 8.518 10.054 make_images_data 222 9.7 0.004 0.004 8.975 9.953 hybrid_alltoall_any 227 10.6 0.522 2.504 8.311 9.471 mp_sum_l 807 5.4 5.240 8.207 5.240 8.207 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.222 7.808 mp_irecv_dv 3311 11.0 3.203 7.760 3.203 7.760 calculate_norms 2376 9.8 6.005 6.710 6.005 6.710 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.038 6.700 multiply_cannon_sync_h2d 1332 9.7 4.798 5.854 4.798 5.854 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.029 5.257 arnoldi_extremal 4 6.8 0.000 0.000 4.593 4.611 arnoldi_normal_ev 4 7.8 0.001 0.005 4.593 4.611 build_subspace 16 8.4 0.014 0.021 4.339 4.342 ls_scf_post 1 4.0 0.000 0.000 3.535 3.539 ls_scf_store_result 1 5.0 0.000 0.000 3.233 3.355 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.111 3.336 dbcsr_matrix_vector_mult_local 304 10.0 2.737 3.211 2.739 3.213 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.225 3.025 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.510 2.608 make_images_pack 222 9.7 2.026 2.424 2.028 2.426 mp_allgather_i34 111 8.7 0.939 2.381 0.939 2.381 dbcsr_sort_data 436 11.2 1.825 2.108 1.825 2.108 dbcsr_data_new 4174 10.1 1.612 1.827 1.612 1.827 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.900000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1697.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 2.702496E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 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 0.056 0.112 94.025 94.026 qs_energies 1 2.0 0.000 0.000 93.365 93.377 ls_scf 1 3.0 0.000 0.001 91.962 91.976 dbcsr_multiply_generic 111 6.7 0.016 0.024 76.813 77.215 ls_scf_main 1 4.0 0.000 0.000 57.525 57.530 multiply_cannon 111 7.7 0.043 0.103 53.058 56.480 multiply_cannon_loop 111 8.7 0.101 0.112 49.497 53.537 density_matrix_trs4 2 5.0 0.002 0.003 51.621 51.797 mp_waitall_1 7374 11.0 23.955 34.640 23.955 34.640 ls_scf_init_scf 1 4.0 0.000 0.002 30.863 30.866 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.709 29.801 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.092 27.106 multiply_cannon_multrec 888 9.7 12.604 15.296 21.297 24.618 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.270 23.807 make_m2s 222 7.7 0.006 0.007 16.928 18.173 make_images 222 8.7 1.976 2.321 16.890 18.134 make_images_data 222 9.7 0.003 0.004 9.729 10.833 hybrid_alltoall_any 227 10.6 0.618 2.847 9.370 10.673 dbcsr_mm_accdrv_process 3754 10.4 0.258 0.535 8.219 9.361 dbcsr_mm_accdrv_process_sort 3754 11.4 7.792 8.953 7.792 8.953 mp_sum_l 807 5.4 5.269 8.617 5.269 8.617 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.473 7.087 mp_irecv_dv 2335 11.1 2.457 7.033 2.457 7.033 multiply_cannon_sync_h2d 888 9.7 5.965 6.991 5.965 6.991 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.049 6.638 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.573 6.635 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.125 5.325 arnoldi_extremal 4 6.8 0.000 0.000 5.062 5.081 arnoldi_normal_ev 4 7.8 0.001 0.005 5.062 5.081 calculate_norms 1584 9.8 4.313 4.768 4.313 4.768 build_subspace 16 8.4 0.014 0.020 4.754 4.761 mp_allgather_i34 111 8.7 1.403 3.817 1.403 3.817 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.436 3.756 dbcsr_matrix_vector_mult_local 304 10.0 3.016 3.587 3.018 3.590 ls_scf_post 1 4.0 0.000 0.001 3.573 3.588 ls_scf_store_result 1 5.0 0.000 0.000 3.296 3.397 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.746 2.861 make_images_pack 222 9.7 1.814 2.128 1.817 2.131 dbcsr_sort_data 325 11.1 1.884 2.092 1.884 2.092 make_images_sizes 222 9.7 0.000 0.000 0.876 2.041 mp_alltoall_i44 222 10.7 0.875 2.041 0.875 2.041 dbcsr_data_release 9322 10.9 1.305 1.935 1.305 1.935 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.026000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2212.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 3.342705E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 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 0.052 0.083 96.868 96.869 qs_energies 1 2.0 0.000 0.000 96.154 96.160 ls_scf 1 3.0 0.001 0.003 94.498 94.503 dbcsr_multiply_generic 111 6.7 0.017 0.021 78.387 78.619 ls_scf_main 1 4.0 0.000 0.000 58.917 58.918 multiply_cannon 111 7.7 0.056 0.112 51.543 55.958 density_matrix_trs4 2 5.0 0.002 0.003 52.874 53.024 multiply_cannon_loop 111 8.7 0.115 0.128 46.449 49.382 ls_scf_init_scf 1 4.0 0.000 0.002 32.368 32.370 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.220 31.297 mp_waitall_1 6438 11.0 22.566 29.141 22.566 29.141 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.757 28.769 multiply_cannon_multrec 1332 9.7 14.205 17.413 22.162 24.797 make_m2s 222 7.7 0.007 0.008 21.138 22.655 make_images 222 8.7 3.143 3.606 21.087 22.608 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.082 17.164 make_images_data 222 9.7 0.004 0.005 11.837 13.450 hybrid_alltoall_any 227 10.6 0.799 3.844 11.189 13.139 dbcsr_mm_accdrv_process 3641 10.4 0.203 0.396 7.594 9.170 dbcsr_mm_accdrv_process_sort 3641 11.4 7.216 8.752 7.216 8.752 mp_sum_l 807 5.4 4.117 7.591 4.117 7.591 multiply_cannon_sync_h2d 1332 9.7 5.536 6.238 5.536 6.238 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.080 6.114 mp_irecv_dv 3229 10.9 2.055 6.032 2.055 6.032 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.107 5.913 arnoldi_extremal 4 6.8 0.000 0.000 5.251 5.267 arnoldi_normal_ev 4 7.8 0.001 0.005 5.250 5.267 build_subspace 16 8.4 0.014 0.021 4.904 4.915 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.569 4.751 mp_allgather_i34 111 8.7 2.222 4.750 2.222 4.750 calculate_norms 2376 9.8 4.174 4.549 4.174 4.549 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.475 4.404 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.589 3.903 dbcsr_matrix_vector_mult_local 304 10.0 3.202 3.703 3.204 3.705 dbcsr_sort_data 658 11.4 3.099 3.588 3.099 3.588 dbcsr_special_finalize 555 9.7 0.006 0.007 2.846 3.261 dbcsr_merge_single_wm 555 10.7 0.541 0.666 2.838 3.253 ls_scf_post 1 4.0 0.000 0.001 3.213 3.219 ls_scf_store_result 1 5.0 0.000 0.000 2.961 3.017 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.889 2.950 dbcsr_data_release 10477 10.7 1.583 2.466 1.583 2.466 dbcsr_finalize 304 7.8 0.049 0.061 1.808 2.057 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.869000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2702.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 4.623389E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 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 0.043 0.058 99.071 99.071 qs_energies 1 2.0 0.000 0.000 98.269 98.274 ls_scf 1 3.0 0.000 0.000 96.364 96.368 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.105 78.288 ls_scf_main 1 4.0 0.000 0.000 62.089 62.090 multiply_cannon 111 7.7 0.097 0.184 55.497 61.024 density_matrix_trs4 2 5.0 0.002 0.003 55.089 55.190 multiply_cannon_loop 111 8.7 0.069 0.076 51.128 52.677 mp_waitall_1 5481 11.0 26.811 32.473 26.811 32.473 ls_scf_init_scf 1 4.0 0.000 0.000 30.653 30.657 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.457 29.517 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.296 27.308 multiply_cannon_multrec 444 9.7 13.987 16.596 21.106 23.163 make_m2s 222 7.7 0.004 0.005 17.863 20.216 make_images 222 8.7 3.722 4.427 17.802 20.156 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.997 16.714 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.549 14.243 make_images_data 222 9.7 0.003 0.004 10.062 12.406 hybrid_alltoall_any 227 10.6 0.786 3.750 9.909 12.316 dbcsr_mm_accdrv_process 3003 10.4 0.164 0.343 6.830 8.010 multiply_cannon_sync_h2d 444 9.7 6.604 7.787 6.604 7.787 dbcsr_mm_accdrv_process_sort 3003 11.4 6.516 7.662 6.516 7.662 mp_allgather_i34 111 8.7 2.612 6.977 2.612 6.977 arnoldi_extremal 4 6.8 0.000 0.000 5.845 5.860 arnoldi_normal_ev 4 7.8 0.002 0.005 5.845 5.860 build_subspace 16 8.4 0.015 0.020 5.448 5.462 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.599 4.735 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.682 4.610 mp_irecv_dv 1241 11.2 1.661 4.577 1.661 4.577 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.178 4.375 mp_sum_l 807 5.4 2.788 4.294 2.788 4.294 dbcsr_matrix_vector_mult_local 304 10.0 3.715 4.182 3.717 4.185 calculate_norms 792 9.8 3.556 3.642 3.556 3.642 ls_scf_post 1 4.0 0.000 0.000 3.621 3.627 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.401 3.512 make_images_sizes 222 9.7 0.000 0.000 1.157 3.464 mp_alltoall_i44 222 10.7 1.156 3.464 1.156 3.464 ls_scf_store_result 1 5.0 0.000 0.000 3.396 3.451 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.854 3.155 dbcsr_finalize 304 7.8 0.062 0.078 2.199 2.323 dbcsr_merge_all 275 8.9 0.474 0.538 2.049 2.156 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.071000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3600.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/63f81a75a05e81cf79788031d5dd532ff2fbf5d1_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 8.728195E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.077 0.101 107.265 107.266 qs_energies 1 2.0 0.000 0.000 105.857 105.872 ls_scf 1 3.0 0.000 0.000 102.970 102.984 dbcsr_multiply_generic 111 6.7 0.023 0.026 77.160 77.295 ls_scf_main 1 4.0 0.000 0.000 65.502 65.503 density_matrix_trs4 2 5.0 0.002 0.003 56.652 56.697 multiply_cannon 111 7.7 0.138 0.222 49.949 52.151 multiply_cannon_loop 111 8.7 0.068 0.071 46.502 47.226 ls_scf_init_scf 1 4.0 0.000 0.000 33.795 33.796 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.471 32.476 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.657 29.670 mp_waitall_1 4569 11.1 22.140 25.264 22.140 25.264 make_m2s 222 7.7 0.005 0.005 23.700 24.674 make_images 222 8.7 4.596 5.013 23.594 24.565 multiply_cannon_multrec 444 9.7 17.786 18.597 22.441 23.053 hybrid_alltoall_any 227 10.6 1.664 3.653 12.790 15.583 make_images_data 222 9.7 0.003 0.003 12.943 15.350 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.561 11.241 multiply_cannon_sync_h2d 444 9.7 8.851 8.897 8.851 8.897 arnoldi_extremal 4 6.8 0.000 0.000 7.410 7.421 arnoldi_normal_ev 4 7.8 0.003 0.009 7.409 7.421 build_subspace 16 8.4 0.026 0.035 6.860 6.871 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.484 5.659 dbcsr_matrix_vector_mult_local 304 10.0 5.064 5.376 5.067 5.379 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.263 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.796 4.888 dbcsr_mm_accdrv_process 1814 10.4 0.184 0.301 4.493 4.623 dbcsr_mm_accdrv_process_sort 1814 11.4 4.195 4.329 4.195 4.329 ls_scf_post 1 4.0 0.000 0.000 3.673 3.687 make_images_sizes 222 9.7 0.000 0.000 1.423 3.440 mp_alltoall_i44 222 10.7 1.423 3.439 1.423 3.439 ls_scf_store_result 1 5.0 0.000 0.000 3.426 3.436 mp_allgather_i34 111 8.7 1.100 3.405 1.100 3.405 calculate_norms 792 9.8 3.240 3.277 3.240 3.277 dbcsr_finalize 304 7.8 0.082 0.089 3.078 3.145 dbcsr_merge_all 275 8.9 0.892 0.920 2.864 2.925 dbcsr_complete_redistribute 5 7.6 1.446 1.482 2.764 2.907 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.857 2.857 dbcsr_data_release 12724 10.6 2.314 2.842 2.314 2.842 matrix_ls_to_qs 2 6.0 0.000 0.000 2.416 2.567 dbcsr_sort_data 325 11.1 2.443 2.518 2.443 2.518 dbcsr_new_transposed 4 7.5 0.243 0.251 2.297 2.319 dbcsr_frobenius_norm 74 6.6 2.056 2.138 2.195 2.230 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.206 dbcsr_add_anytype 103 7.2 0.860 0.892 2.132 2.206 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.198 2.199 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.266000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6916.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 63f81a75a05e81cf79788031d5dd532ff2fbf5d1 Summary: empty Status: OK