=== 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: e8639a44bafbe1b7c1a5f5e26657f735e668e7a5 ################# 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 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.0, 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 (21.12.2022) # # \ 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 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001.rc2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.0 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/01 job id: 43703733 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/02 job id: 43703734 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/03 job id: 43703735 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/04 job id: 43703736 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/05 job id: 43703737 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/06 job id: 43703739 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/07 job id: 43703741 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/08 job id: 43703744 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/09 job id: 43703746 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/10 job id: 43703747 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/11 job id: 43703748 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/12 job id: 43703749 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/13 job id: 43703750 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/14 job id: 43703751 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/15 job id: 43703752 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/16 job id: 43703753 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/17 job id: 43703754 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/18 job id: 43703755 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/19 job id: 43703756 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/20 job id: 43703757 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/21 job id: 43703758 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/22 job id: 43703759 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/23 job id: 43703761 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/24 job id: 43703764 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/25 job id: 43703767 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/26 job id: 43703769 --- 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 0.036 134.300 134.301 farming_run 1 2.0 133.810 133.812 134.273 134.277 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.458672E+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 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 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 0.024 115.989 115.989 qs_energies 1 2.0 0.000 0.000 115.783 115.786 mp2_main 1 3.0 0.000 0.000 113.793 113.796 mp2_gpw_main 1 4.0 0.019 0.025 112.890 112.893 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.803 94.326 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.359 55.882 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.177 41.665 47.090 get_2c_integrals 1 6.0 0.000 0.000 37.392 38.272 integrate_v_rspace 273 8.0 0.440 0.451 25.074 30.245 pw_transfer 6555 10.6 0.377 0.390 27.339 27.858 grid_integrate_task_list 273 9.0 20.891 26.548 20.891 26.548 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.980 26.526 fft_wrap_pw1pw2_100 2178 12.4 1.188 1.408 23.543 24.089 compute_2c_integrals 1 7.0 0.002 0.002 19.674 19.675 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.884 19.369 mp2_eri_2c_integrate_gpw 1 9.0 2.382 2.435 18.881 19.366 rpa_ri_compute_en 1 5.0 0.000 0.000 18.977 19.138 cp_fm_cholesky_decompose 12 8.2 17.802 18.672 17.802 18.672 cholesky_decomp 1 7.0 0.000 0.000 16.570 17.467 fft3d_s 5443 13.4 16.107 16.637 16.128 16.658 ao_to_mo_and_store_B_mult_1 272 7.0 10.855 15.556 10.855 15.556 calculate_wavefunction 272 8.0 5.389 5.545 12.501 13.149 rpa_num_int 1 6.0 0.000 0.000 10.655 10.656 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.612 10.629 calc_mat_Q 8 8.0 0.000 0.000 9.331 9.462 contract_S_to_Q 8 9.0 0.000 0.000 8.753 8.886 calc_potential_gpw 544 9.5 0.005 0.005 8.279 8.764 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.220 8.548 parallel_gemm_fm 14 9.1 0.000 0.000 8.333 8.440 parallel_gemm_fm_cosma 14 10.1 8.333 8.440 8.333 8.440 potential_pw2rs 545 10.0 0.106 0.108 7.670 8.312 collocate_single_gaussian 272 10.0 0.040 0.043 7.460 7.724 create_integ_mat 1 6.0 0.021 0.028 7.704 7.704 array2fm 1 7.0 0.000 0.000 6.676 7.143 pw_scatter_s 2720 13.7 4.427 4.648 4.427 4.648 pw_gather_s 2722 13.2 3.886 4.287 3.886 4.287 array2fm_buffer_send 1 8.0 3.003 3.109 3.003 3.109 pw_poisson_solve 545 10.5 1.120 1.185 2.186 2.472 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.889312, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 0.031 0.048 396.584 396.585 farming_run 1 2.0 395.488 395.511 396.537 396.545 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.217585E+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 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.041 209.761 209.761 qs_energies 1 2.0 0.003 0.023 209.485 209.492 scf_env_do_scf 1 3.0 0.000 0.000 106.487 106.487 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.541 105.548 rebuild_ks_matrix 4 6.0 0.000 0.000 105.538 105.546 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.064 105.538 105.546 hfx_ks_matrix 4 8.0 0.001 0.001 105.147 105.150 integrate_four_center 4 9.0 0.143 0.454 105.146 105.149 mp2_main 1 3.0 0.001 0.008 102.710 102.717 mp2_gpw_main 1 4.0 0.035 0.049 101.788 101.797 integrate_four_center_main 4 10.0 0.113 0.530 96.620 99.706 integrate_four_center_bin 263 11.0 96.507 99.687 96.507 99.687 init_scf_loop 1 4.0 0.000 0.000 92.173 92.173 mp2_ri_gpw_compute_in 1 5.0 0.067 0.086 74.868 75.815 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.506 55.458 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.162 42.201 47.148 integrate_v_rspace 95 8.0 0.399 0.567 28.579 33.391 pw_transfer 2240 10.6 0.147 0.163 29.917 30.304 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.942 29.318 grid_integrate_task_list 95 9.0 23.843 28.879 23.843 28.879 mp2_ri_gpw_compute_en 1 5.0 0.056 0.073 26.752 28.315 fft_wrap_pw1pw2_100 730 12.4 1.251 1.398 26.679 27.068 ao_to_mo_and_store_B_mult_1 91 7.0 10.616 26.417 10.616 26.417 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.841 1.901 25.153 25.166 get_2c_integrals 1 6.0 0.001 0.011 20.257 20.300 compute_2c_integrals 1 7.0 0.003 0.006 19.229 19.242 compute_2c_integrals_loop_lm 1 8.0 0.003 0.013 18.800 19.107 mp2_eri_2c_integrate_gpw 1 9.0 1.748 1.866 18.796 19.107 fft3d_s 1823 13.4 18.426 18.748 18.439 18.761 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.311 14.311 calculate_wavefunction 91 8.0 2.012 2.041 9.745 9.989 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.587 8.844 9.296 potential_pw2rs 186 10.0 0.033 0.034 8.661 9.290 local_gemm 172 8.0 8.287 8.710 8.287 8.710 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.527 8.078 8.628 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.206 8.550 calc_potential_gpw 182 9.5 0.002 0.002 7.880 8.150 collocate_single_gaussian 91 10.0 0.018 0.041 7.853 8.049 mp_sendrecv_dm3 2068 8.0 6.111 6.649 6.111 6.649 mp2_ri_gpw_compute_en_ener 172 7.0 6.345 6.413 6.345 6.413 pw_gather_s 912 13.2 4.971 5.434 4.971 5.434 mp_sync 38 10.4 3.234 5.181 3.234 5.181 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.783488, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1505.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 450.658304E+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 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 52.891 52.892 qs_mol_dyn_low 1 2.0 0.003 0.004 52.664 52.672 qs_forces 11 3.9 0.002 0.002 52.596 52.600 qs_energies 11 4.9 0.002 0.002 51.083 51.097 scf_env_do_scf 11 5.9 0.000 0.001 44.858 44.858 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 42.647 42.647 dbcsr_multiply_generic 2286 12.5 0.093 0.096 33.469 33.976 qs_scf_new_mos 108 7.5 0.000 0.000 32.336 32.614 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.336 32.613 ot_scf_mini 108 9.5 0.002 0.002 30.647 30.816 multiply_cannon 2286 13.5 0.184 0.195 25.844 27.438 multiply_cannon_loop 2286 14.5 1.486 1.550 25.054 26.613 velocity_verlet 10 3.0 0.001 0.002 26.231 26.231 ot_mini 108 10.5 0.001 0.001 19.386 19.635 qs_ot_get_derivative 108 11.5 0.001 0.001 16.389 16.572 mp_waitall_1 245248 16.5 8.618 14.866 8.618 14.866 multiply_cannon_metrocomm3 54864 15.5 0.067 0.075 5.922 13.036 multiply_cannon_multrec 54864 15.5 4.192 6.438 7.488 10.913 rebuild_ks_matrix 119 8.3 0.000 0.000 8.070 8.200 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.070 8.200 multiply_cannon_sync_h2d 54864 15.5 5.878 7.246 5.878 7.246 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.110 7.227 mp_sum_l 7207 12.9 5.313 7.070 5.313 7.070 qs_ot_get_p 119 10.4 0.001 0.001 6.628 6.896 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.508 5.950 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.558 5.655 init_scf_run 11 5.9 0.000 0.001 4.981 4.981 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.981 4.981 sum_up_and_integrate 119 10.3 0.012 0.014 4.676 4.683 integrate_v_rspace 119 11.3 0.002 0.002 4.664 4.672 dbcsr_mm_accdrv_process 76910 16.1 1.181 1.812 3.218 4.468 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.264 4.365 calculate_rho_elec 119 8.7 0.011 0.016 4.263 4.364 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.762 3.820 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 1.836 3.706 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.924 3.109 apply_single 119 13.6 0.000 0.000 2.924 3.109 rs_pw_transfer 974 11.9 0.012 0.013 2.959 3.050 calculate_dm_sparse 119 9.5 0.000 0.000 2.901 3.033 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.919 2.920 calculate_first_density_matrix 1 7.0 0.000 0.000 2.727 2.732 ot_diis_step 108 11.5 0.006 0.006 2.705 2.705 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.670 2.670 cp_fm_redistribute_end 50 14.0 2.429 2.646 2.434 2.647 jit_kernel_multiply 13 15.8 1.974 2.567 1.974 2.567 cp_fm_diag_elpa_base 50 14.0 0.211 2.545 0.212 2.558 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.436 2.488 density_rs2pw 119 9.7 0.004 0.004 2.355 2.464 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.438 2.441 wfi_extrapolate 11 7.9 0.001 0.001 2.193 2.193 init_scf_loop 11 6.9 0.000 0.000 2.189 2.189 acc_transpose_blocks 54864 15.5 0.227 0.245 1.747 2.177 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.049 2.120 grid_integrate_task_list 119 12.3 2.025 2.117 2.025 2.117 make_m2s 4572 13.5 0.054 0.057 2.001 2.056 potential_pw2rs 119 12.3 0.004 0.004 2.022 2.038 make_images 4572 14.5 0.134 0.140 1.918 1.973 mp_sum_d 4125 12.0 1.328 1.930 1.328 1.930 pw_transfer 1439 11.6 0.051 0.054 1.818 1.900 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.743 1.828 fft3d_ps 1201 14.6 0.360 0.462 1.523 1.600 mp_alltoall_d11v 2130 13.8 1.415 1.598 1.415 1.598 mp_waitany 12084 13.8 1.296 1.478 1.296 1.478 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.386 1.401 fft_wrap_pw1pw2_140 487 13.2 0.079 0.093 1.309 1.392 grid_collocate_task_list 119 9.7 1.285 1.355 1.285 1.355 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.739 1.137 parallel_gemm_fm 81 9.0 0.000 0.000 1.093 1.097 parallel_gemm_fm_cosma 81 10.0 1.093 1.097 1.093 1.097 prepare_preconditioner 11 7.9 0.000 0.000 1.059 1.091 make_preconditioner 11 8.9 0.000 0.000 1.059 1.091 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.892000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.636364, yerr=0.642824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 487.325696E+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 1000882. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.049 42.343 42.345 qs_mol_dyn_low 1 2.0 0.003 0.004 41.920 41.927 qs_forces 11 3.9 0.002 0.003 41.859 41.860 qs_energies 11 4.9 0.028 0.052 40.096 40.099 scf_env_do_scf 11 5.9 0.001 0.002 34.083 34.084 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 31.298 31.299 dbcsr_multiply_generic 2286 12.5 0.101 0.108 22.732 23.124 qs_scf_new_mos 108 7.5 0.001 0.001 21.306 21.547 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.305 21.546 ot_scf_mini 108 9.5 0.002 0.003 20.379 20.552 velocity_verlet 10 3.0 0.001 0.002 19.991 19.992 multiply_cannon 2286 13.5 0.209 0.220 17.141 18.733 multiply_cannon_loop 2286 14.5 0.891 0.968 15.882 17.317 ot_mini 108 10.5 0.001 0.001 12.795 13.031 mp_waitall_1 200699 16.5 6.833 11.869 6.833 11.869 qs_ot_get_derivative 108 11.5 0.001 0.001 10.306 10.482 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.550 10.079 multiply_cannon_multrec 27432 15.5 1.987 4.398 5.971 8.627 rebuild_ks_matrix 119 8.3 0.000 0.000 7.776 7.910 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.775 7.909 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.880 7.001 dbcsr_mm_accdrv_process 47894 16.0 3.119 5.165 3.916 5.812 qs_ot_get_p 119 10.4 0.001 0.001 4.596 4.825 sum_up_and_integrate 119 10.3 0.024 0.027 4.728 4.734 integrate_v_rspace 119 11.3 0.002 0.002 4.704 4.713 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.831 4.688 init_scf_run 11 5.9 0.000 0.001 4.616 4.616 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.615 4.616 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.164 4.253 calculate_rho_elec 119 8.7 0.021 0.024 4.163 4.253 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.082 4.158 apply_single 119 13.6 0.000 0.000 3.082 4.157 mp_sum_l 7207 12.9 2.177 4.126 2.177 4.126 rs_pw_transfer 974 11.9 0.010 0.011 3.424 3.514 make_m2s 4572 13.5 0.052 0.054 2.979 3.220 make_images 4572 14.5 0.203 0.235 2.890 3.129 qs_ot_p2m_diag 50 11.0 0.008 0.013 2.988 3.006 calculate_first_density_matrix 1 7.0 0.000 0.002 2.939 2.943 multiply_cannon_sync_h2d 27432 15.5 2.213 2.873 2.213 2.873 init_scf_loop 11 6.9 0.001 0.003 2.758 2.759 density_rs2pw 119 9.7 0.004 0.004 2.489 2.582 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.543 2.543 ot_diis_step 108 11.5 0.010 0.011 2.438 2.438 potential_pw2rs 119 12.3 0.006 0.006 2.411 2.435 calculate_dm_sparse 119 9.5 0.000 0.000 2.255 2.329 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.224 2.316 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.172 2.173 cp_fm_redistribute_end 50 14.0 1.794 2.142 1.798 2.143 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.131 2.135 cp_fm_diag_elpa_base 50 14.0 0.331 2.024 0.343 2.081 pw_transfer 1439 11.6 0.063 0.067 2.023 2.057 jit_kernel_multiply 10 16.3 0.744 1.971 0.744 1.971 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.934 1.970 grid_integrate_task_list 119 12.3 1.820 1.938 1.820 1.938 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.831 1.873 prepare_preconditioner 11 7.9 0.000 0.000 1.791 1.820 make_preconditioner 11 8.9 0.000 0.002 1.791 1.820 make_images_data 4572 15.5 0.045 0.051 1.296 1.816 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.680 1.737 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.129 1.729 fft3d_ps 1201 14.6 0.501 0.557 1.642 1.678 wfi_extrapolate 11 7.9 0.001 0.001 1.618 1.618 mp_alltoall_d11v 2130 13.8 1.445 1.581 1.445 1.581 acc_transpose_blocks 27432 15.5 0.106 0.110 1.190 1.496 mp_allgather_i34 2286 14.5 0.674 1.469 0.674 1.469 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.444 1.452 fft_wrap_pw1pw2_140 487 13.2 0.075 0.082 1.408 1.440 grid_collocate_task_list 119 9.7 1.237 1.310 1.237 1.310 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.229 1.271 multiply_cannon_metrocomm1 27432 15.5 0.031 0.035 0.499 1.257 make_images_sizes 4572 15.5 0.005 0.005 0.844 1.177 mp_alltoall_i44 4572 16.5 0.839 1.173 0.839 1.173 mp_sum_d 4125 12.0 0.630 1.084 0.630 1.084 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.053 1.055 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.606 0.919 0.983 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.956 0.969 mp_alltoall_z22v 1201 16.6 0.864 0.958 0.864 0.958 acc_transpose_blocks_kernels 27432 16.5 0.185 0.275 0.660 0.874 cp_fm_cholesky_invert 11 10.9 0.845 0.850 0.845 0.850 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.345000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.545455, yerr=1.558766 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.269824E+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_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 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 0.020 0.043 33.425 33.426 qs_mol_dyn_low 1 2.0 0.003 0.004 33.182 33.190 qs_forces 11 3.9 0.002 0.002 33.118 33.118 qs_energies 11 4.9 0.001 0.002 31.531 31.533 scf_env_do_scf 11 5.9 0.000 0.001 26.643 26.643 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.920 23.921 dbcsr_multiply_generic 2286 12.5 0.094 0.097 16.780 16.866 velocity_verlet 10 3.0 0.001 0.002 16.074 16.076 qs_scf_new_mos 108 7.5 0.001 0.001 15.216 15.237 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.216 15.236 ot_scf_mini 108 9.5 0.002 0.002 14.483 14.499 multiply_cannon 2286 13.5 0.197 0.203 13.262 14.079 multiply_cannon_loop 2286 14.5 0.630 0.659 12.437 13.281 ot_mini 108 10.5 0.001 0.001 8.885 8.905 qs_ot_get_derivative 108 11.5 0.001 0.001 7.372 7.390 multiply_cannon_multrec 18288 15.5 1.937 2.912 6.754 7.105 rebuild_ks_matrix 119 8.3 0.000 0.000 6.584 6.598 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.584 6.598 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.833 5.846 dbcsr_mm_accdrv_process 38222 16.0 3.891 5.272 4.733 5.458 sum_up_and_integrate 119 10.3 0.031 0.032 4.177 4.183 mp_waitall_1 158411 16.6 3.024 4.168 3.024 4.168 integrate_v_rspace 119 11.3 0.002 0.003 4.146 4.156 init_scf_run 11 5.9 0.000 0.001 3.723 3.723 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.723 3.723 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.499 3.507 calculate_rho_elec 119 8.7 0.030 0.031 3.498 3.506 qs_ot_get_p 119 10.4 0.001 0.001 3.383 3.401 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.742 3.366 init_scf_loop 11 6.9 0.000 0.000 2.697 2.699 rs_pw_transfer 974 11.9 0.009 0.009 2.592 2.697 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.425 2.504 calculate_first_density_matrix 1 7.0 0.000 0.000 2.435 2.437 jit_kernel_multiply 13 16.2 0.790 2.421 0.790 2.421 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.050 2.363 apply_single 119 13.6 0.000 0.000 2.050 2.363 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.190 2.196 density_rs2pw 119 9.7 0.004 0.004 2.070 2.165 make_m2s 4572 13.5 0.045 0.046 2.006 2.151 make_images 4572 14.5 0.191 0.203 1.920 2.062 potential_pw2rs 119 12.3 0.007 0.008 1.941 1.952 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.912 1.914 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.911 1.911 prepare_preconditioner 11 7.9 0.000 0.000 1.885 1.887 make_preconditioner 11 8.9 0.000 0.000 1.885 1.887 pw_transfer 1439 11.6 0.063 0.066 1.868 1.883 grid_integrate_task_list 119 12.3 1.802 1.878 1.802 1.878 calculate_dm_sparse 119 9.5 0.000 0.000 1.833 1.846 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.733 1.817 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.778 1.795 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.738 1.745 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.636 1.646 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.637 1.639 cp_fm_redistribute_end 50 14.0 1.219 1.611 1.220 1.612 multiply_cannon_sync_h2d 18288 15.5 1.401 1.595 1.401 1.595 cp_fm_diag_elpa_base 50 14.0 0.375 1.514 0.389 1.561 mp_sum_l 7207 12.9 1.131 1.498 1.131 1.498 ot_diis_step 108 11.5 0.011 0.011 1.494 1.494 fft3d_ps 1201 14.6 0.509 0.526 1.466 1.484 acc_transpose_blocks 18288 15.5 0.074 0.076 1.304 1.442 fft_wrap_pw1pw2_140 487 13.2 0.085 0.089 1.347 1.363 grid_collocate_task_list 119 9.7 1.203 1.293 1.203 1.293 wfi_extrapolate 11 7.9 0.001 0.001 1.230 1.231 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.197 1.199 make_images_data 4572 15.5 0.045 0.049 0.893 1.071 acc_transpose_blocks_kernels 18288 16.5 0.213 0.221 0.865 1.002 hybrid_alltoall_any 4725 16.4 0.055 0.111 0.773 0.962 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.935 0.935 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.905 0.927 mp_alltoall_d11v 2130 13.8 0.785 0.881 0.785 0.881 mp_alltoall_z22v 1201 16.6 0.787 0.853 0.787 0.853 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.530 0.850 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.823 0.825 cp_fm_cholesky_invert 11 10.9 0.799 0.804 0.799 0.804 jit_kernel_transpose 5 15.6 0.652 0.793 0.652 0.793 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.656 0.729 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.426000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.909091, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.064768E+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_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 36.688 36.689 qs_mol_dyn_low 1 2.0 0.003 0.004 36.409 36.417 qs_forces 11 3.9 0.001 0.002 36.320 36.321 qs_energies 11 4.9 0.004 0.005 34.553 34.558 scf_env_do_scf 11 5.9 0.000 0.001 29.105 29.107 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.430 25.430 dbcsr_multiply_generic 2286 12.5 0.101 0.104 18.425 18.535 velocity_verlet 10 3.0 0.020 0.039 18.483 18.485 qs_scf_new_mos 108 7.5 0.001 0.001 16.841 16.897 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.840 16.896 ot_scf_mini 108 9.5 0.002 0.003 15.881 15.926 multiply_cannon 2286 13.5 0.225 0.254 14.440 14.865 multiply_cannon_loop 2286 14.5 0.930 0.963 13.402 13.764 ot_mini 108 10.5 0.001 0.001 9.527 9.591 multiply_cannon_multrec 27432 15.5 2.324 2.995 8.586 9.002 qs_ot_get_derivative 108 11.5 0.001 0.001 7.674 7.720 dbcsr_mm_accdrv_process 47916 15.9 5.343 7.100 6.169 7.302 rebuild_ks_matrix 119 8.3 0.000 0.000 6.759 6.813 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.758 6.813 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.993 6.041 init_scf_run 11 5.9 0.000 0.001 4.053 4.054 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.053 4.053 sum_up_and_integrate 119 10.3 0.035 0.038 4.004 4.012 integrate_v_rspace 119 11.3 0.002 0.002 3.969 3.978 qs_ot_get_p 119 10.4 0.001 0.001 3.694 3.770 init_scf_loop 11 6.9 0.000 0.000 3.648 3.648 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.549 3.583 calculate_rho_elec 119 8.7 0.040 0.046 3.548 3.582 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.809 3.260 prepare_preconditioner 11 7.9 0.000 0.000 2.762 2.770 make_preconditioner 11 8.9 0.000 0.000 2.762 2.770 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.364 2.694 mp_waitall_1 137007 16.6 2.090 2.691 2.090 2.691 make_m2s 4572 13.5 0.054 0.056 2.461 2.625 calculate_first_density_matrix 1 7.0 0.000 0.000 2.603 2.605 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.131 2.599 apply_single 119 13.6 0.000 0.000 2.131 2.599 make_images 4572 14.5 0.272 0.334 2.354 2.515 rs_pw_transfer 974 11.9 0.009 0.009 2.373 2.462 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.301 2.310 calculate_dm_sparse 119 9.5 0.000 0.000 2.067 2.123 density_rs2pw 119 9.7 0.004 0.004 2.005 2.081 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.036 2.058 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.960 1.961 pw_transfer 1439 11.6 0.063 0.067 1.882 1.917 grid_integrate_task_list 119 12.3 1.823 1.880 1.823 1.880 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.851 1.852 jit_kernel_multiply 10 16.0 0.765 1.834 0.765 1.834 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.793 1.829 ot_diis_step 108 11.5 0.012 0.012 1.812 1.812 potential_pw2rs 119 12.3 0.008 0.009 1.779 1.788 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.647 1.649 mp_sum_l 7207 12.9 1.096 1.637 1.096 1.637 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.621 1.634 cp_fm_redistribute_end 50 14.0 1.086 1.613 1.088 1.615 cp_fm_diag_elpa_base 50 14.0 0.502 1.540 0.522 1.579 acc_transpose_blocks 27432 15.5 0.110 0.113 1.459 1.499 fft3d_ps 1201 14.6 0.534 0.587 1.474 1.498 fft_wrap_pw1pw2_140 487 13.2 0.083 0.092 1.412 1.452 wfi_extrapolate 11 7.9 0.001 0.001 1.401 1.401 grid_collocate_task_list 119 9.7 1.221 1.286 1.221 1.286 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.234 1.243 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.709 1.221 make_images_data 4572 15.5 0.045 0.049 0.968 1.169 dbcsr_complete_redistribute 329 12.2 0.131 0.173 0.884 1.157 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.136 1.154 cp_fm_upper_to_full 72 13.5 0.812 1.126 0.812 1.126 qs_energies_init_hamiltonians 11 5.9 0.027 0.032 1.118 1.119 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.839 1.071 multiply_cannon_sync_h2d 27432 15.5 0.985 1.057 0.985 1.057 mp_alltoall_d11v 2130 13.8 0.865 0.956 0.865 0.956 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.626 0.890 cp_fm_cholesky_invert 11 10.9 0.880 0.883 0.880 0.883 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.857 0.862 acc_transpose_blocks_kernels 27432 16.5 0.272 0.281 0.836 0.859 mp_alltoall_z22v 1201 16.6 0.823 0.853 0.823 0.853 parallel_gemm_fm 81 9.0 0.000 0.000 0.763 0.768 parallel_gemm_fm_cosma 81 10.0 0.763 0.768 0.763 0.768 mp_alltoall_i22 627 13.8 0.449 0.739 0.449 0.739 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.689000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.818182, yerr=3.098920 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 598.515712E+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_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 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 0.029 28.308 28.309 qs_mol_dyn_low 1 2.0 0.003 0.004 28.068 28.076 qs_forces 11 3.9 0.002 0.002 28.010 28.011 qs_energies 11 4.9 0.001 0.002 26.315 26.318 scf_env_do_scf 11 5.9 0.001 0.001 21.595 21.595 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.968 18.969 velocity_verlet 10 3.0 0.002 0.002 14.688 14.690 dbcsr_multiply_generic 2286 12.5 0.093 0.096 12.227 12.301 qs_scf_new_mos 108 7.5 0.001 0.001 11.236 11.264 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.236 11.263 ot_scf_mini 108 9.5 0.002 0.002 10.533 10.559 multiply_cannon 2286 13.5 0.229 0.240 9.547 10.080 multiply_cannon_loop 2286 14.5 0.329 0.342 8.636 8.798 multiply_cannon_multrec 9144 15.5 1.578 1.820 5.729 5.959 rebuild_ks_matrix 119 8.3 0.000 0.000 5.881 5.908 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.881 5.907 ot_mini 108 10.5 0.001 0.001 5.743 5.776 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.252 5.276 qs_ot_get_derivative 108 11.5 0.001 0.001 4.423 4.451 dbcsr_mm_accdrv_process 12550 15.8 3.051 3.753 4.050 4.132 sum_up_and_integrate 119 10.3 0.037 0.041 3.632 3.636 integrate_v_rspace 119 11.3 0.002 0.003 3.594 3.599 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.326 3.333 calculate_rho_elec 119 8.7 0.059 0.061 3.326 3.333 init_scf_run 11 5.9 0.000 0.001 3.288 3.288 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.288 3.288 qs_ot_get_p 119 10.4 0.001 0.001 2.968 3.008 init_scf_loop 11 6.9 0.000 0.000 2.604 2.605 mp_waitall_1 115863 16.7 1.619 2.164 1.619 2.164 calculate_first_density_matrix 1 7.0 0.000 0.000 2.097 2.097 make_m2s 4572 13.5 0.034 0.035 1.855 2.012 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.991 1.993 grid_integrate_task_list 119 12.3 1.838 1.945 1.838 1.945 make_images 4572 14.5 0.267 0.301 1.766 1.921 rs_pw_transfer 974 11.9 0.008 0.008 1.774 1.871 prepare_preconditioner 11 7.9 0.000 0.000 1.852 1.859 make_preconditioner 11 8.9 0.000 0.000 1.852 1.858 density_rs2pw 119 9.7 0.003 0.004 1.731 1.828 pw_transfer 1439 11.6 0.063 0.065 1.795 1.804 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.789 1.789 calculate_dm_sparse 119 9.5 0.000 0.000 1.741 1.763 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.729 1.763 jit_kernel_multiply 10 15.8 0.961 1.742 0.961 1.742 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.705 1.714 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.585 1.586 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.559 1.572 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.493 1.494 cp_fm_redistribute_end 50 14.0 0.744 1.468 0.745 1.469 cp_fm_diag_elpa_base 50 14.0 0.679 1.396 0.722 1.452 potential_pw2rs 119 12.3 0.010 0.010 1.413 1.415 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.399 1.413 fft3d_ps 1201 14.6 0.541 0.556 1.373 1.383 fft_wrap_pw1pw2_140 487 13.2 0.081 0.085 1.367 1.377 grid_collocate_task_list 119 9.7 1.272 1.328 1.272 1.328 ot_diis_step 108 11.5 0.012 0.013 1.304 1.304 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.221 1.221 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.168 1.197 apply_single 119 13.6 0.000 0.000 1.168 1.196 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.167 1.179 wfi_extrapolate 11 7.9 0.001 0.001 1.138 1.139 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.131 1.136 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.838 1.095 make_images_data 4572 15.5 0.039 0.042 0.871 1.069 mp_alltoall_d11v 2130 13.8 0.864 0.992 0.864 0.992 cp_fm_cholesky_invert 11 10.9 0.933 0.936 0.933 0.936 acc_transpose_blocks 9144 15.5 0.038 0.039 0.905 0.929 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.924 multiply_cannon_sync_h2d 9144 15.5 0.708 0.796 0.708 0.796 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.747 0.756 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.750 0.753 mp_alltoall_z22v 1201 16.6 0.705 0.739 0.705 0.739 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.677 0.724 acc_transpose_blocks_kernels 9144 16.5 0.118 0.122 0.666 0.686 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.318 0.681 mp_allgather_i34 2286 14.5 0.246 0.675 0.246 0.675 dbcsr_complete_redistribute 329 12.2 0.166 0.177 0.574 0.609 qs_create_task_list 11 7.9 0.001 0.001 0.552 0.576 generate_qs_task_list 11 8.9 0.190 0.212 0.552 0.576 jit_kernel_transpose 5 15.6 0.547 0.569 0.547 0.569 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.309000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=567.363636, yerr=4.810457 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 749.744128E+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_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.062 41.585 41.586 qs_mol_dyn_low 1 2.0 0.003 0.005 41.329 41.336 qs_forces 11 3.9 0.002 0.002 41.122 41.123 qs_energies 11 4.9 0.001 0.001 39.151 39.154 scf_env_do_scf 11 5.9 0.001 0.002 33.386 33.387 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.320 25.320 velocity_verlet 10 3.0 0.002 0.002 23.754 23.777 dbcsr_multiply_generic 2286 12.5 0.101 0.102 17.793 17.991 qs_scf_new_mos 108 7.5 0.001 0.001 16.232 16.318 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.231 16.317 ot_scf_mini 108 9.5 0.002 0.002 15.137 15.231 multiply_cannon 2286 13.5 0.302 0.309 13.760 14.733 multiply_cannon_loop 2286 14.5 0.341 0.348 12.447 13.371 ot_mini 108 10.5 0.001 0.001 8.968 9.081 multiply_cannon_multrec 9144 15.5 3.349 4.682 8.544 8.651 init_scf_loop 11 6.9 0.000 0.000 8.035 8.036 rebuild_ks_matrix 119 8.3 0.000 0.000 6.975 7.114 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.975 7.114 prepare_preconditioner 11 7.9 0.000 0.000 7.091 7.104 make_preconditioner 11 8.9 0.000 0.000 7.091 7.104 qs_ot_get_derivative 108 11.5 0.001 0.001 6.908 7.002 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.606 6.979 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.311 6.436 dbcsr_mm_accdrv_process 12550 15.8 4.020 5.293 5.071 6.370 cp_fm_upper_to_full 72 14.2 3.195 4.618 3.195 4.618 sum_up_and_integrate 119 10.3 0.064 0.065 3.779 3.786 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.765 3.772 calculate_rho_elec 119 8.7 0.118 0.121 3.765 3.771 init_scf_run 11 5.9 0.000 0.001 3.726 3.726 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.726 3.726 integrate_v_rspace 119 11.3 0.003 0.003 3.715 3.721 mp_waitall_1 94719 16.7 2.587 3.580 2.587 3.580 qs_ot_get_p 119 10.4 0.001 0.001 3.378 3.511 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.569 2.977 dbcsr_complete_redistribute 329 12.2 0.289 0.296 2.061 2.908 make_m2s 4572 13.5 0.038 0.038 2.429 2.644 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.730 2.564 make_images 4572 14.5 0.352 0.383 2.308 2.523 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.205 2.489 apply_single 119 13.6 0.000 0.000 2.205 2.489 mp_alltoall_i22 627 13.8 1.501 2.345 1.501 2.345 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.480 2.307 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.404 2.296 calculate_first_density_matrix 1 7.0 0.000 0.000 2.251 2.255 calculate_dm_sparse 119 9.5 0.000 0.000 2.191 2.206 pw_transfer 1439 11.6 0.066 0.066 2.143 2.146 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.064 2.065 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.047 2.051 ot_diis_step 108 11.5 0.014 0.014 2.030 2.031 grid_integrate_task_list 119 12.3 2.008 2.024 2.008 2.024 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.983 1.983 density_rs2pw 119 9.7 0.003 0.003 1.854 1.869 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.781 1.782 jit_kernel_multiply 10 15.6 1.023 1.777 1.023 1.777 mp_sum_l 7207 12.9 1.067 1.770 1.067 1.770 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.762 1.762 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.711 1.758 fft_wrap_pw1pw2_140 487 13.2 0.088 0.091 1.687 1.692 fft3d_ps 1201 14.6 0.569 0.582 1.682 1.687 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.667 1.676 cp_fm_cholesky_invert 11 10.9 1.593 1.597 1.593 1.597 rs_pw_transfer 974 11.9 0.009 0.009 1.466 1.492 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.202 1.487 grid_collocate_task_list 119 9.7 1.449 1.473 1.449 1.473 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.470 1.470 cp_fm_diag_elpa_base 50 14.0 1.325 1.379 1.468 1.468 make_images_data 4572 15.5 0.043 0.045 1.171 1.449 wfi_extrapolate 11 7.9 0.001 0.001 1.410 1.410 potential_pw2rs 119 12.3 0.014 0.015 1.303 1.308 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.245 1.253 mp_alltoall_d11v 2130 13.8 1.205 1.220 1.205 1.220 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.175 1.201 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.098 1.118 multiply_cannon_sync_h2d 9144 15.5 1.042 1.046 1.042 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.991 1.044 mp_alltoall_z22v 1201 16.6 0.977 1.000 0.977 1.000 acc_transpose_blocks 9144 15.5 0.037 0.038 0.955 0.958 qs_create_task_list 11 7.9 0.001 0.001 0.946 0.956 generate_qs_task_list 11 8.9 0.372 0.391 0.945 0.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.876 0.889 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.586000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=707.454545, yerr=11.995178 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 501.919744E+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 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.031 83.452 83.453 qs_mol_dyn_low 1 2.0 0.003 0.004 83.215 83.225 qs_forces 11 3.9 0.002 0.002 83.107 83.108 qs_energies 11 4.9 0.001 0.002 80.240 80.265 scf_env_do_scf 11 5.9 0.000 0.001 71.451 71.454 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.795 65.796 dbcsr_multiply_generic 2055 12.4 0.107 0.112 52.413 52.594 qs_scf_new_mos 99 7.5 0.000 0.001 48.731 48.844 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.731 48.844 ot_scf_mini 99 9.5 0.002 0.002 46.294 46.375 multiply_cannon 2055 13.4 0.177 0.184 42.632 43.473 multiply_cannon_loop 2055 14.4 1.544 1.586 41.644 42.470 velocity_verlet 10 3.0 0.021 0.043 42.263 42.267 ot_mini 99 10.5 0.001 0.001 27.944 28.029 qs_ot_get_derivative 99 11.5 0.001 0.002 21.127 21.210 multiply_cannon_multrec 49320 15.4 12.078 12.703 17.133 17.869 rebuild_ks_matrix 110 8.3 0.000 0.001 14.483 14.606 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.482 14.606 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.752 12.858 mp_waitall_1 220248 16.4 11.789 12.807 11.789 12.807 multiply_cannon_sync_h2d 49320 15.4 9.922 10.385 9.922 10.385 qs_ot_get_p 110 10.4 0.001 0.001 9.824 9.926 multiply_cannon_metrocomm3 49320 15.4 0.078 0.083 7.024 8.099 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.166 7.719 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.167 7.624 apply_single 110 13.6 0.000 0.001 7.167 7.624 sum_up_and_integrate 110 10.3 0.036 0.043 7.085 7.097 integrate_v_rspace 110 11.3 0.002 0.003 7.048 7.070 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.966 7.014 init_scf_run 11 5.9 0.000 0.001 6.757 6.758 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.757 6.757 ot_diis_step 99 11.5 0.006 0.006 6.522 6.522 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.478 6.515 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.307 6.440 calculate_rho_elec 110 8.6 0.020 0.024 6.307 6.440 mp_sum_l 6514 12.8 5.249 6.012 5.249 6.012 init_scf_loop 11 6.9 0.000 0.000 5.628 5.629 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.415 5.415 dbcsr_mm_accdrv_process 87628 16.1 2.091 2.193 4.935 5.275 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.903 4.906 cp_fm_redistribute_end 48 14.0 4.280 4.879 4.284 4.881 cp_fm_diag_elpa_base 48 14.0 0.589 4.728 0.593 4.760 make_m2s 4110 13.4 0.061 0.065 4.072 4.190 make_images 4110 14.4 0.178 0.192 3.976 4.099 rs_pw_transfer 902 11.9 0.012 0.013 3.837 4.045 wfi_extrapolate 11 7.9 0.001 0.001 4.037 4.038 calculate_dm_sparse 110 9.5 0.000 0.001 3.828 3.924 multiply_cannon_metrocomm1 49320 15.4 0.058 0.061 2.759 3.832 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.547 3.551 density_rs2pw 110 9.6 0.004 0.004 3.366 3.512 prepare_preconditioner 11 7.9 0.000 0.000 3.454 3.471 make_preconditioner 11 8.9 0.000 0.000 3.454 3.471 grid_integrate_task_list 110 12.3 3.265 3.378 3.265 3.378 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.276 3.323 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.236 3.272 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.201 3.236 pw_transfer 1331 11.6 0.054 0.064 2.932 2.999 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.845 2.916 potential_pw2rs 110 12.3 0.006 0.007 2.667 2.689 calculate_first_density_matrix 1 7.0 0.000 0.000 2.635 2.639 jit_kernel_multiply 13 15.9 2.555 2.596 2.555 2.596 mp_alltoall_d11v 2046 13.8 2.174 2.534 2.174 2.534 fft3d_ps 1111 14.6 0.753 0.841 2.384 2.445 fft_wrap_pw1pw2_140 451 13.1 0.169 0.187 2.346 2.418 acc_transpose_blocks 49320 15.4 0.221 0.231 2.193 2.275 grid_collocate_task_list 110 9.6 2.088 2.214 2.088 2.214 mp_waitany 14300 13.8 1.831 2.038 1.831 2.038 make_images_data 4110 15.4 0.042 0.045 1.852 1.996 mp_sum_d 3879 11.9 1.530 1.972 1.530 1.972 hybrid_alltoall_any 4261 16.3 0.082 0.478 1.625 1.907 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.870 1.888 cp_fm_cholesky_invert 11 10.9 1.850 1.854 1.850 1.854 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.681 1.714 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.453000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.909091, yerr=2.745394 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 586.420224E+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 2716275. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.071 70.807 70.808 qs_mol_dyn_low 1 2.0 0.003 0.006 70.269 70.279 qs_forces 11 3.9 0.002 0.002 70.181 70.182 qs_energies 11 4.9 0.001 0.002 66.802 66.807 scf_env_do_scf 11 5.9 0.000 0.001 57.476 57.479 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.409 49.409 dbcsr_multiply_generic 2055 12.4 0.113 0.118 38.313 38.460 velocity_verlet 10 3.0 0.001 0.002 37.021 37.022 qs_scf_new_mos 99 7.5 0.001 0.001 33.151 33.270 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.151 33.269 multiply_cannon 2055 13.4 0.223 0.242 31.431 32.594 ot_scf_mini 99 9.5 0.003 0.003 31.484 31.608 multiply_cannon_loop 2055 14.4 0.920 0.948 30.054 30.865 ot_mini 99 10.5 0.001 0.001 18.516 18.642 multiply_cannon_multrec 24660 15.4 7.634 9.266 14.135 15.635 rebuild_ks_matrix 110 8.3 0.000 0.001 13.978 14.121 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.977 14.121 qs_ot_get_derivative 99 11.5 0.001 0.001 12.709 12.834 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.315 12.441 mp_waitall_1 176588 16.5 7.896 10.613 7.896 10.613 init_scf_loop 11 6.9 0.000 0.000 8.023 8.024 multiply_cannon_sync_h2d 24660 15.4 7.018 7.917 7.018 7.917 multiply_cannon_metrocomm3 24660 15.4 0.069 0.071 5.162 7.877 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.504 7.223 apply_single 110 13.6 0.000 0.001 6.503 7.223 init_scf_run 11 5.9 0.000 0.001 6.869 6.869 scf_env_initial_rho_setup 11 6.9 0.002 0.002 6.868 6.869 sum_up_and_integrate 110 10.3 0.052 0.059 6.797 6.813 integrate_v_rspace 110 11.3 0.002 0.002 6.745 6.763 dbcsr_mm_accdrv_process 52282 16.1 4.848 5.710 6.341 6.672 qs_ot_get_p 110 10.4 0.001 0.001 6.274 6.428 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.002 6.013 calculate_rho_elec 110 8.6 0.039 0.047 6.001 6.013 prepare_preconditioner 11 7.9 0.000 0.000 5.910 5.926 make_preconditioner 11 8.9 0.000 0.000 5.910 5.926 ot_diis_step 99 11.5 0.010 0.010 5.759 5.760 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.485 5.658 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.806 5.542 make_m2s 4110 13.4 0.057 0.059 4.439 4.959 make_images 4110 14.4 0.400 0.445 4.330 4.846 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.304 4.323 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.865 3.866 wfi_extrapolate 11 7.9 0.001 0.001 3.665 3.665 pw_transfer 1331 11.6 0.065 0.074 3.514 3.655 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.408 3.551 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.544 3.547 density_rs2pw 110 9.6 0.004 0.004 3.229 3.405 rs_pw_transfer 902 11.9 0.012 0.013 3.231 3.399 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.281 3.348 grid_integrate_task_list 110 12.3 3.144 3.321 3.144 3.321 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.292 3.294 cp_fm_redistribute_end 48 14.0 2.459 3.260 2.461 3.261 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.144 3.203 cp_fm_diag_elpa_base 48 14.0 0.765 3.106 0.796 3.197 calculate_first_density_matrix 1 7.0 0.000 0.003 3.108 3.109 calculate_dm_sparse 110 9.5 0.001 0.001 3.074 3.103 make_images_data 4110 15.4 0.047 0.050 2.462 2.981 fft_wrap_pw1pw2_140 451 13.1 0.200 0.219 2.814 2.952 hybrid_alltoall_any 4261 16.3 0.102 0.439 2.118 2.921 fft3d_ps 1111 14.6 1.074 1.268 2.766 2.892 cp_fm_cholesky_invert 11 10.9 2.792 2.801 2.792 2.801 potential_pw2rs 110 12.3 0.008 0.009 2.604 2.624 mp_sum_l 6514 12.8 1.822 2.432 1.822 2.432 grid_collocate_task_list 110 9.6 2.116 2.253 2.116 2.253 mp_alltoall_d11v 2046 13.8 1.967 2.128 1.967 2.128 jit_kernel_multiply 9 16.2 1.138 2.065 1.138 2.065 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.971 1.988 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.931 1.933 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.829 1.847 mp_allgather_i34 2055 14.4 0.704 1.771 0.704 1.771 multiply_cannon_metrocomm4 22605 15.4 0.072 0.076 0.788 1.695 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.643 1.655 acc_transpose_blocks 24660 15.4 0.107 0.110 1.583 1.606 mp_irecv_dv 57340 16.2 0.667 1.582 0.667 1.582 dbcsr_complete_redistribute 325 12.2 0.244 0.291 1.242 1.520 mp_alltoall_z22v 1111 16.6 1.426 1.514 1.426 1.514 cp_fm_cholesky_decompose 22 10.9 1.500 1.511 1.500 1.511 mp_waitany 10164 13.8 1.283 1.491 1.283 1.491 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.370 1.480 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.808000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.636364, yerr=7.264768 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 662.085632E+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_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 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 0.040 0.160 62.203 62.203 qs_mol_dyn_low 1 2.0 0.003 0.003 61.755 61.769 qs_forces 11 3.9 0.002 0.002 61.690 61.692 qs_energies 11 4.9 0.002 0.008 58.481 58.484 scf_env_do_scf 11 5.9 0.001 0.002 50.508 50.508 scf_env_do_scf_inner_loop 99 6.5 0.002 0.009 41.275 41.276 velocity_verlet 10 3.0 0.001 0.003 33.678 33.679 dbcsr_multiply_generic 2055 12.4 0.108 0.111 28.923 29.194 qs_scf_new_mos 99 7.5 0.001 0.001 26.140 26.256 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.140 26.255 ot_scf_mini 99 9.5 0.002 0.003 24.893 25.025 multiply_cannon 2055 13.4 0.211 0.223 22.122 23.509 multiply_cannon_loop 2055 14.4 0.614 0.637 20.876 21.969 ot_mini 99 10.5 0.001 0.001 13.914 14.047 rebuild_ks_matrix 110 8.3 0.000 0.000 12.583 12.701 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 12.582 12.700 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.136 11.251 multiply_cannon_multrec 16440 15.4 3.994 5.553 9.734 11.209 mp_waitall_1 139946 16.5 7.332 10.255 7.332 10.255 qs_ot_get_derivative 99 11.5 0.001 0.001 9.456 9.589 init_scf_loop 11 6.9 0.001 0.003 9.191 9.192 prepare_preconditioner 11 7.9 0.000 0.000 7.351 7.368 make_preconditioner 11 8.9 0.000 0.001 7.351 7.368 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.661 7.033 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.185 6.922 sum_up_and_integrate 110 10.3 0.060 0.061 6.676 6.689 integrate_v_rspace 110 11.3 0.002 0.003 6.616 6.629 qs_ot_get_p 110 10.4 0.001 0.001 6.062 6.202 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.847 5.854 calculate_rho_elec 110 8.6 0.058 0.058 5.846 5.854 dbcsr_mm_accdrv_process 34862 16.1 4.651 5.313 5.595 5.725 init_scf_run 11 5.9 0.000 0.001 5.541 5.542 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.541 5.542 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.990 5.443 apply_single 110 13.6 0.000 0.000 4.989 5.443 make_m2s 4110 13.4 0.050 0.052 4.616 4.967 make_images 4110 14.4 0.392 0.513 4.500 4.850 multiply_cannon_sync_h2d 16440 15.4 3.678 4.517 3.678 4.517 ot_diis_step 99 11.5 0.010 0.011 4.427 4.428 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.258 4.262 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.894 3.895 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.216 3.843 pw_transfer 1331 11.6 0.065 0.071 3.532 3.546 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.425 3.441 grid_integrate_task_list 110 12.3 3.163 3.384 3.163 3.384 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.314 3.316 density_rs2pw 110 9.6 0.004 0.004 3.085 3.295 cp_fm_redistribute_end 48 14.0 2.066 3.282 2.069 3.282 cp_fm_diag_elpa_base 48 14.0 1.149 3.127 1.208 3.231 rs_pw_transfer 902 11.9 0.010 0.012 2.938 3.179 make_images_data 4110 15.4 0.043 0.048 2.667 3.139 cp_fm_cholesky_invert 11 10.9 3.080 3.087 3.080 3.087 wfi_extrapolate 11 7.9 0.001 0.001 3.068 3.068 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.355 2.992 fft_wrap_pw1pw2_140 451 13.1 0.209 0.211 2.856 2.874 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.803 2.806 fft3d_ps 1111 14.6 1.068 1.085 2.742 2.761 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.512 2.586 calculate_dm_sparse 110 9.5 0.001 0.001 2.528 2.559 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.448 2.490 potential_pw2rs 110 12.3 0.010 0.010 2.467 2.479 calculate_first_density_matrix 1 7.0 0.000 0.002 2.381 2.383 multiply_cannon_metrocomm4 14385 15.4 0.044 0.047 0.867 2.379 mp_alltoall_d11v 2046 13.8 2.020 2.358 2.020 2.358 grid_collocate_task_list 110 9.6 2.172 2.328 2.172 2.328 mp_irecv_dv 48980 15.7 0.799 2.251 0.799 2.251 mp_sum_l 6514 12.8 1.582 2.219 1.582 2.219 dbcsr_complete_redistribute 325 12.2 0.325 0.365 1.566 2.039 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.961 1.962 cp_fm_upper_to_full 70 13.6 1.376 1.826 1.376 1.826 cp_fm_cholesky_decompose 22 10.9 1.751 1.778 1.751 1.778 mp_allgather_i34 2055 14.4 0.568 1.750 0.568 1.750 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.653 1.666 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.060 1.512 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.475 1.486 mp_alltoall_z22v 1111 16.6 1.460 1.481 1.460 1.481 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.358 1.453 mp_waitany 17072 13.8 1.156 1.381 1.156 1.381 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.296 1.303 rs_gather_matrices 110 12.3 0.138 0.150 0.933 1.273 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.203000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.090909, yerr=8.877495 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 733.704192E+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_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 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 0.019 0.036 65.884 65.885 qs_mol_dyn_low 1 2.0 0.003 0.004 65.616 65.626 qs_forces 11 3.9 0.002 0.002 65.452 65.453 qs_energies 11 4.9 0.003 0.004 62.070 62.073 scf_env_do_scf 11 5.9 0.000 0.001 53.521 53.524 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.734 41.735 velocity_verlet 10 3.0 0.002 0.002 37.071 37.077 dbcsr_multiply_generic 2055 12.4 0.123 0.126 30.403 30.657 qs_scf_new_mos 99 7.5 0.001 0.001 27.177 27.285 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.177 27.284 ot_scf_mini 99 9.5 0.003 0.003 25.535 25.645 multiply_cannon 2055 13.4 0.243 0.266 23.165 24.422 multiply_cannon_loop 2055 14.4 0.882 0.902 21.775 22.506 ot_mini 99 10.5 0.001 0.001 14.712 14.846 multiply_cannon_multrec 24660 15.4 4.269 7.176 13.148 14.321 rebuild_ks_matrix 110 8.3 0.000 0.001 12.046 12.177 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.045 12.177 init_scf_loop 11 6.9 0.000 0.000 11.744 11.745 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.666 10.781 qs_ot_get_derivative 99 11.5 0.001 0.002 10.561 10.676 prepare_preconditioner 11 7.9 0.000 0.000 9.998 10.013 make_preconditioner 11 8.9 0.000 0.000 9.998 10.013 dbcsr_mm_accdrv_process 52304 16.0 6.996 8.644 8.731 9.721 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.262 9.706 mp_waitall_1 121746 16.5 4.693 6.508 4.693 6.508 sum_up_and_integrate 110 10.3 0.068 0.071 6.411 6.426 integrate_v_rspace 110 11.3 0.003 0.003 6.343 6.356 qs_ot_get_p 110 10.4 0.001 0.001 5.764 5.926 make_m2s 4110 13.4 0.059 0.061 5.582 5.863 init_scf_run 11 5.9 0.000 0.001 5.823 5.823 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.823 5.823 make_images 4110 14.4 0.575 0.696 5.442 5.719 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.686 5.698 calculate_rho_elec 110 8.6 0.077 0.081 5.685 5.698 cp_fm_upper_to_full 70 13.8 3.273 4.642 3.273 4.642 ot_diis_step 99 11.5 0.011 0.011 4.113 4.113 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.018 4.096 apply_single 110 13.6 0.000 0.000 4.018 4.096 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.967 3.981 dbcsr_complete_redistribute 325 12.2 0.424 0.487 2.671 3.815 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.476 3.476 grid_integrate_task_list 110 12.3 3.279 3.468 3.279 3.468 multiply_cannon_sync_h2d 24660 15.4 3.188 3.452 3.188 3.452 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.342 3.400 multiply_cannon_metrocomm3 24660 15.4 0.036 0.036 1.515 3.371 pw_transfer 1331 11.6 0.064 0.072 3.338 3.363 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.233 3.261 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.126 3.257 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.094 3.156 make_images_data 4110 15.4 0.046 0.050 2.851 3.154 calculate_dm_sparse 110 9.5 0.001 0.001 3.098 3.125 hybrid_alltoall_any 4261 16.3 0.120 0.459 2.413 3.101 wfi_extrapolate 11 7.9 0.001 0.001 3.040 3.040 density_rs2pw 110 9.6 0.004 0.004 2.819 2.975 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.954 2.955 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.908 2.910 cp_fm_redistribute_end 48 14.0 1.460 2.881 1.461 2.882 jit_kernel_multiply 13 15.8 1.399 2.853 1.399 2.853 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.727 2.842 cp_fm_diag_elpa_base 48 14.0 1.338 2.734 1.417 2.842 cp_fm_cholesky_invert 11 10.9 2.782 2.790 2.782 2.790 mp_alltoall_i22 605 13.7 1.635 2.787 1.635 2.787 fft_wrap_pw1pw2_140 451 13.1 0.201 0.211 2.737 2.771 calculate_first_density_matrix 1 7.0 0.000 0.000 2.691 2.693 rs_pw_transfer 902 11.9 0.010 0.011 2.471 2.637 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.558 2.598 fft3d_ps 1111 14.6 1.064 1.097 2.537 2.553 grid_collocate_task_list 110 9.6 2.222 2.390 2.222 2.390 qs_energies_init_hamiltonians 11 5.9 0.007 0.012 2.231 2.231 potential_pw2rs 110 12.3 0.012 0.013 2.154 2.167 mp_alltoall_d11v 2046 13.8 1.880 2.072 1.880 2.072 cp_fm_cholesky_decompose 22 10.9 1.735 1.782 1.735 1.782 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.730 1.765 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.694 1.709 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.601 1.707 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.625 1.640 acc_transpose_blocks 24660 15.4 0.104 0.106 1.573 1.612 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.857 1.595 mp_allgather_i34 2055 14.4 0.491 1.558 0.491 1.558 mp_sum_l 6514 12.8 0.962 1.543 0.962 1.543 mp_irecv_dv 62702 16.1 0.759 1.433 0.759 1.433 mp_alltoall_z22v 1111 16.6 1.258 1.320 1.258 1.320 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.885000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.000000, yerr=11.441551 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 839.028736E+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_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 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 0.041 55.993 55.994 qs_mol_dyn_low 1 2.0 0.003 0.004 55.742 55.752 qs_forces 11 3.9 0.002 0.002 55.675 55.676 qs_energies 11 4.9 0.001 0.002 52.035 52.040 scf_env_do_scf 11 5.9 0.000 0.001 43.762 43.762 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.611 35.611 velocity_verlet 10 3.0 0.003 0.003 31.391 31.394 dbcsr_multiply_generic 2055 12.4 0.105 0.106 23.110 23.222 qs_scf_new_mos 99 7.5 0.001 0.001 21.223 21.280 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.223 21.279 ot_scf_mini 99 9.5 0.002 0.002 19.962 19.980 multiply_cannon 2055 13.4 0.246 0.259 17.449 18.903 multiply_cannon_loop 2055 14.4 0.321 0.332 16.080 16.411 rebuild_ks_matrix 110 8.3 0.000 0.000 11.617 11.635 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.616 11.634 ot_mini 99 10.5 0.001 0.001 10.621 10.635 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.356 10.370 multiply_cannon_multrec 8220 15.4 3.256 4.613 7.487 8.417 init_scf_loop 11 6.9 0.000 0.000 8.100 8.101 mp_waitall_1 103326 16.6 6.296 7.808 6.296 7.808 qs_ot_get_derivative 99 11.5 0.001 0.001 6.803 6.819 prepare_preconditioner 11 7.9 0.000 0.000 6.466 6.469 make_preconditioner 11 8.9 0.000 0.000 6.466 6.469 sum_up_and_integrate 110 10.3 0.079 0.081 6.296 6.310 integrate_v_rspace 110 11.3 0.003 0.003 6.217 6.229 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.053 6.138 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.747 5.762 calculate_rho_elec 110 8.6 0.115 0.115 5.747 5.762 qs_ot_get_p 110 10.4 0.001 0.001 5.371 5.396 init_scf_run 11 5.9 0.000 0.001 5.107 5.107 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.107 5.107 dbcsr_mm_accdrv_process 17442 15.9 2.831 3.945 4.101 5.022 make_m2s 4110 13.4 0.038 0.040 4.357 4.633 make_images 4110 14.4 0.635 0.693 4.227 4.501 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.975 4.372 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.953 3.957 ot_diis_step 99 11.5 0.012 0.012 3.793 3.793 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.702 3.729 apply_single 110 13.6 0.000 0.000 3.702 3.729 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.644 3.644 grid_integrate_task_list 110 12.3 3.355 3.488 3.355 3.488 pw_transfer 1331 11.6 0.065 0.070 3.399 3.420 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.292 3.317 cp_fm_cholesky_invert 11 10.9 3.202 3.207 3.202 3.207 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.100 3.101 cp_fm_redistribute_end 48 14.0 0.788 3.060 0.793 3.061 multiply_cannon_sync_h2d 8220 15.4 2.925 3.050 2.925 3.050 cp_fm_diag_elpa_base 48 14.0 2.078 2.861 2.257 3.023 make_images_data 4110 15.4 0.038 0.043 2.491 2.922 density_rs2pw 110 9.6 0.004 0.004 2.773 2.885 hybrid_alltoall_any 4261 16.3 0.200 0.862 2.430 2.880 fft_wrap_pw1pw2_140 451 13.1 0.211 0.217 2.802 2.837 wfi_extrapolate 11 7.9 0.001 0.001 2.728 2.728 qs_energies_init_hamiltonians 11 5.9 0.009 0.034 2.702 2.702 fft3d_ps 1111 14.6 1.121 1.163 2.552 2.569 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.555 2.557 calculate_dm_sparse 110 9.5 0.001 0.001 2.500 2.553 grid_collocate_task_list 110 9.6 2.322 2.443 2.322 2.443 rs_pw_transfer 902 11.9 0.010 0.010 2.276 2.403 calculate_first_density_matrix 1 7.0 0.000 0.000 2.291 2.292 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.137 2.149 potential_pw2rs 110 12.3 0.015 0.016 2.011 2.016 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.778 2.007 mp_alltoall_d11v 2046 13.8 1.758 1.981 1.758 1.981 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.953 1.967 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.887 1.898 cp_fm_cholesky_decompose 22 10.9 1.801 1.826 1.801 1.826 mp_allgather_i34 2055 14.4 0.554 1.682 0.554 1.682 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.513 1.627 dbcsr_complete_redistribute 325 12.2 0.597 0.629 1.524 1.618 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.593 1.596 jit_kernel_multiply 9 15.6 0.955 1.538 0.955 1.538 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.445 1.460 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.927 1.441 qs_create_task_list 11 7.9 0.001 0.001 1.233 1.334 generate_qs_task_list 11 8.9 0.380 0.449 1.232 1.334 mp_waitany 9240 13.8 1.071 1.227 1.071 1.227 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.186 1.215 mp_alltoall_z22v 1111 16.6 1.197 1.211 1.197 1.211 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.994000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=797.727273, yerr=10.349272 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 1.345712E+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_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.046 87.876 87.877 qs_mol_dyn_low 1 2.0 0.003 0.003 87.568 87.576 qs_forces 11 3.9 0.002 0.002 87.492 87.492 qs_energies 11 4.9 0.001 0.001 83.376 83.378 scf_env_do_scf 11 5.9 0.001 0.001 73.320 73.320 velocity_verlet 10 3.0 0.017 0.018 56.348 56.354 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.106 44.107 dbcsr_multiply_generic 2055 12.4 0.119 0.121 29.370 29.496 init_scf_loop 11 6.9 0.000 0.000 29.139 29.141 qs_scf_new_mos 99 7.5 0.001 0.001 27.256 27.358 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.256 27.358 prepare_preconditioner 11 7.9 0.000 0.000 27.160 27.170 make_preconditioner 11 8.9 0.000 0.000 27.160 27.170 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.308 26.617 ot_scf_mini 99 9.5 0.002 0.002 25.442 25.521 multiply_cannon 2055 13.4 0.350 0.372 21.950 22.710 multiply_cannon_loop 2055 14.4 0.341 0.345 20.041 20.435 cp_fm_upper_to_full 70 14.2 12.681 18.238 12.681 18.238 ot_mini 99 10.5 0.001 0.001 14.119 14.201 rebuild_ks_matrix 110 8.3 0.001 0.001 13.469 13.555 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.469 13.554 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.253 12.332 dbcsr_complete_redistribute 325 12.2 1.026 1.049 7.497 10.689 multiply_cannon_multrec 8220 15.4 4.372 4.563 9.655 9.748 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.425 9.613 qs_ot_get_derivative 99 11.5 0.001 0.001 9.314 9.388 mp_waitall_1 84994 16.7 8.038 9.232 8.038 9.232 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.836 8.986 mp_alltoall_i22 605 13.7 5.463 8.680 5.463 8.680 sum_up_and_integrate 110 10.3 0.151 0.152 6.823 6.838 integrate_v_rspace 110 11.3 0.003 0.004 6.672 6.686 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.633 6.661 calculate_rho_elec 110 8.6 0.227 0.227 6.633 6.661 qs_ot_get_p 110 10.4 0.001 0.001 6.040 6.127 make_m2s 4110 13.4 0.043 0.043 5.538 6.122 make_images 4110 14.4 0.878 0.923 5.350 5.934 cp_fm_cholesky_invert 11 10.9 5.900 5.905 5.900 5.905 init_scf_run 11 5.9 0.000 0.001 5.748 5.748 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.748 5.748 dbcsr_mm_accdrv_process 11614 15.7 3.388 3.642 5.141 5.425 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.871 5.395 apply_single 110 13.6 0.000 0.000 4.871 5.395 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.039 5.374 ot_diis_step 99 11.5 0.016 0.016 4.775 4.776 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.366 4.372 pw_transfer 1331 11.6 0.074 0.074 3.974 3.979 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 3.909 3.910 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.857 3.863 hybrid_alltoall_any 4261 16.3 0.256 0.554 3.053 3.842 make_images_data 4110 15.4 0.042 0.045 3.078 3.813 grid_integrate_task_list 110 12.3 3.676 3.735 3.676 3.735 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 3.686 3.686 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.939 3.402 fft_wrap_pw1pw2_140 451 13.1 0.214 0.216 3.325 3.332 wfi_extrapolate 11 7.9 0.001 0.001 3.311 3.311 calculate_dm_sparse 110 9.5 0.001 0.001 3.279 3.298 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.283 3.283 cp_fm_diag_elpa_base 48 14.0 2.749 2.951 3.281 3.281 density_rs2pw 110 9.6 0.004 0.004 3.083 3.106 fft3d_ps 1111 14.6 1.268 1.276 3.068 3.074 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.897 2.901 grid_collocate_task_list 110 9.6 2.642 2.660 2.642 2.660 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.537 2.581 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.362 2.390 calculate_first_density_matrix 1 7.0 0.000 0.000 2.322 2.324 mp_alltoall_d11v 2046 13.8 2.206 2.273 2.206 2.273 rs_pw_transfer 902 11.9 0.010 0.011 2.229 2.260 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.187 2.250 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.099 2.208 potential_pw2rs 110 12.3 0.021 0.022 2.191 2.199 cp_fm_cholesky_decompose 22 10.9 2.171 2.187 2.171 2.187 qs_create_task_list 11 7.9 0.000 0.001 1.901 1.944 generate_qs_task_list 11 8.9 0.738 0.793 1.900 1.944 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.847 1.903 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.823 1.831 jit_kernel_multiply 10 15.2 1.549 1.818 1.549 1.818 mp_allgather_i34 2055 14.4 0.684 1.803 0.684 1.803 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.767 1.785 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.877000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1200.000000, yerr=63.930360 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.100544E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2529087. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.057 204.037 204.039 qs_mol_dyn_low 1 2.0 0.004 0.006 203.597 203.611 qs_forces 11 3.9 0.003 0.003 203.508 203.508 qs_energies 11 4.9 0.001 0.002 198.017 198.033 scf_env_do_scf 11 5.9 0.001 0.001 181.523 181.527 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 160.574 160.576 dbcsr_multiply_generic 2507 12.6 0.179 0.184 124.610 125.464 velocity_verlet 10 3.0 0.001 0.001 123.126 123.127 qs_scf_new_mos 117 7.6 0.001 0.001 121.671 121.957 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.670 121.956 ot_scf_mini 117 9.6 0.003 0.003 115.092 115.350 multiply_cannon 2507 13.6 0.235 0.241 100.712 103.012 multiply_cannon_loop 2507 14.6 2.109 2.173 98.537 100.769 ot_mini 117 10.6 0.001 0.001 66.220 66.502 multiply_cannon_multrec 60168 15.6 33.057 35.033 41.482 43.559 qs_ot_get_derivative 117 11.6 0.001 0.001 41.294 41.545 rebuild_ks_matrix 128 8.3 0.001 0.001 33.310 33.774 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 33.309 33.773 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.982 30.416 mp_waitall_1 267128 16.5 28.467 30.408 28.467 30.408 multiply_cannon_sync_h2d 60168 15.6 27.281 28.953 27.281 28.953 qs_ot_get_p 128 10.4 0.001 0.001 26.947 27.333 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.385 24.990 apply_single 128 13.6 0.001 0.001 24.384 24.990 ot_diis_step 117 11.6 0.007 0.008 24.518 24.519 init_scf_loop 11 6.9 0.000 0.000 20.870 20.872 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.143 20.241 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.119 19.302 multiply_cannon_metrocomm3 60168 15.6 0.115 0.119 15.613 18.136 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.504 17.505 prepare_preconditioner 11 7.9 0.000 0.000 16.327 16.355 make_preconditioner 11 8.9 0.000 0.000 16.327 16.355 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.562 15.744 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.614 14.622 cp_fm_redistribute_end 83 14.4 11.556 14.544 11.567 14.546 make_m2s 5014 13.6 0.106 0.113 14.075 14.518 make_images 5014 14.6 0.402 0.420 13.891 14.340 cp_fm_diag_elpa_base 83 14.4 2.936 14.170 2.967 14.284 sum_up_and_integrate 128 10.3 0.089 0.108 14.058 14.072 integrate_v_rspace 128 11.3 0.003 0.004 13.968 13.986 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.792 12.860 calculate_rho_elec 128 8.7 0.045 0.063 12.791 12.860 init_scf_run 11 5.9 0.000 0.001 12.349 12.349 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.348 12.349 mp_sum_l 7870 13.0 8.570 9.751 8.570 9.751 cp_fm_cholesky_invert 11 10.9 9.340 9.347 9.340 9.347 wfi_extrapolate 11 7.9 0.001 0.001 9.081 9.081 dbcsr_mm_accdrv_process 124484 16.2 3.323 3.456 7.984 8.537 calculate_dm_sparse 128 9.5 0.001 0.001 8.380 8.453 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.151 8.395 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.885 8.034 multiply_cannon_metrocomm1 60168 15.6 0.086 0.092 6.133 8.002 make_images_data 5014 15.6 0.067 0.074 6.891 7.798 grid_integrate_task_list 128 12.3 7.109 7.528 7.109 7.528 hybrid_alltoall_any 5200 16.5 0.289 2.251 6.058 7.460 pw_transfer 1547 11.6 0.075 0.104 6.957 7.228 density_rs2pw 128 9.7 0.006 0.007 6.583 7.097 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.753 6.995 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.004 6.752 6.760 rs_pw_transfer 1046 11.9 0.017 0.019 5.732 6.228 fft_wrap_pw1pw2_140 523 13.2 0.445 0.511 5.730 5.904 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.763 5.871 fft3d_ps 1291 14.7 2.096 2.565 5.548 5.739 mp_alltoall_d11v 2415 14.1 4.282 5.248 4.282 5.248 grid_collocate_task_list 128 9.7 4.722 5.077 4.722 5.077 cp_fm_cholesky_decompose 22 10.9 4.782 4.796 4.782 4.796 potential_pw2rs 128 12.3 0.009 0.010 4.527 4.556 mp_sum_d 4460 12.2 3.671 4.348 3.671 4.348 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.039000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.818182, yerr=6.042549 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 829.861888E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57200. MP_Allreduce 11252 947. MP_Sync 168 MP_Alltoall 1955 4700579. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.037 192.191 192.193 qs_mol_dyn_low 1 2.0 0.006 0.025 191.617 191.630 qs_forces 11 3.9 0.003 0.003 191.508 191.509 qs_energies 11 4.9 0.002 0.004 184.758 184.769 scf_env_do_scf 11 5.9 0.001 0.002 168.264 168.274 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 134.516 134.518 velocity_verlet 10 3.0 0.001 0.002 120.365 120.367 dbcsr_multiply_generic 2485 12.5 0.184 0.189 97.109 98.306 qs_scf_new_mos 116 7.6 0.001 0.001 95.379 95.775 qs_scf_loop_do_ot 116 8.6 0.001 0.001 95.378 95.774 ot_scf_mini 116 9.6 0.004 0.004 90.600 91.065 multiply_cannon 2485 13.5 0.477 0.532 76.793 81.168 multiply_cannon_loop 2485 14.5 1.236 1.276 73.378 75.908 ot_mini 116 10.6 0.001 0.001 49.777 50.193 mp_waitall_1 212858 16.6 24.696 39.381 24.696 39.381 multiply_cannon_multrec 29820 15.5 21.814 26.103 31.371 35.915 init_scf_loop 11 6.9 0.000 0.000 33.652 33.653 rebuild_ks_matrix 127 8.3 0.001 0.001 32.967 33.407 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 32.966 33.406 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.702 30.116 prepare_preconditioner 11 7.9 0.000 0.000 29.239 29.321 make_preconditioner 11 8.9 0.000 0.000 29.239 29.321 qs_ot_get_derivative 116 11.6 0.001 0.001 28.077 28.538 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.935 28.492 multiply_cannon_metrocomm3 29820 15.5 0.092 0.099 15.505 28.312 qs_ot_get_p 127 10.4 0.001 0.001 22.660 23.136 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.796 22.857 apply_single 127 13.6 0.001 0.001 21.796 22.856 ot_diis_step 116 11.6 0.014 0.015 21.524 21.526 multiply_cannon_sync_h2d 29820 15.5 19.074 20.992 19.074 20.992 qs_ot_p2m_diag 82 11.4 0.184 0.213 17.727 17.761 cp_fm_cholesky_invert 11 10.9 17.122 17.136 17.122 17.136 cp_dbcsr_syevd 82 12.4 0.005 0.005 16.570 16.571 make_m2s 4970 13.5 0.089 0.095 14.589 16.269 make_images 4970 14.5 1.150 1.330 14.380 16.051 sum_up_and_integrate 127 10.3 0.116 0.132 14.607 14.636 integrate_v_rspace 127 11.3 0.003 0.003 14.491 14.522 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.342 13.376 calculate_rho_elec 127 8.7 0.087 0.104 13.341 13.375 cp_fm_diag_elpa 82 13.4 0.000 0.001 13.356 13.363 cp_fm_redistribute_end 82 14.4 7.794 13.276 7.807 13.280 cp_fm_diag_elpa_base 82 14.4 5.232 12.774 5.454 13.121 init_scf_run 11 5.9 0.000 0.001 11.585 11.587 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.585 11.586 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.098 11.388 make_images_data 4970 15.5 0.064 0.071 8.852 10.900 hybrid_alltoall_any 5155 16.4 0.339 1.497 7.620 10.400 multiply_cannon_metrocomm4 27335 15.5 0.093 0.105 3.742 10.295 mp_irecv_dv 68888 16.3 3.553 9.917 3.553 9.917 dbcsr_mm_accdrv_process 61726 16.2 4.460 5.200 9.023 9.627 wfi_extrapolate 11 7.9 0.001 0.001 8.495 8.495 pw_transfer 1535 11.6 0.084 0.101 8.112 8.176 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.890 7.953 density_rs2pw 127 9.7 0.006 0.006 7.002 7.440 grid_integrate_task_list 127 12.3 7.112 7.428 7.112 7.428 cp_fm_cholesky_decompose 22 10.9 7.253 7.331 7.253 7.331 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.253 7.043 fft_wrap_pw1pw2_140 519 13.2 0.465 0.508 6.813 6.884 calculate_dm_sparse 127 9.5 0.001 0.001 6.441 6.583 rs_pw_transfer 1038 11.9 0.014 0.016 5.905 6.335 fft3d_ps 1281 14.7 2.752 2.916 6.276 6.307 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.157 6.167 mp_sum_l 7804 13.0 3.971 5.772 3.971 5.772 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.258 5.378 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.288 5.360 grid_collocate_task_list 127 9.7 4.874 5.261 4.874 5.261 mp_allgather_i34 2485 14.5 1.990 5.258 1.990 5.258 mp_alltoall_d11v 2401 14.1 4.611 5.098 4.611 5.098 potential_pw2rs 127 12.3 0.015 0.017 5.070 5.089 dbcsr_complete_redistribute 393 12.7 0.762 0.839 3.196 4.052 mp_sum_d 4442 12.2 2.651 3.972 2.651 3.972 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.193000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.454545, yerr=2.387986 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 940.204032E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4079 57277. MP_Allreduce 11236 986. MP_Sync 168 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 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 0.018 0.037 177.837 177.838 qs_mol_dyn_low 1 2.0 0.003 0.004 177.416 177.428 qs_forces 11 3.9 0.003 0.003 177.317 177.323 qs_energies 11 4.9 0.001 0.002 170.718 170.730 scf_env_do_scf 11 5.9 0.001 0.001 155.111 155.112 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 119.220 119.220 velocity_verlet 10 3.0 0.002 0.002 113.548 113.551 dbcsr_multiply_generic 2485 12.5 0.179 0.183 81.564 82.729 qs_scf_new_mos 116 7.6 0.001 0.001 82.279 82.567 qs_scf_loop_do_ot 116 8.6 0.001 0.001 82.278 82.566 ot_scf_mini 116 9.6 0.003 0.004 78.136 78.456 multiply_cannon 2485 13.5 0.491 0.514 61.366 65.816 multiply_cannon_loop 2485 14.5 0.844 0.878 58.207 60.844 ot_mini 116 10.6 0.001 0.001 42.560 42.913 init_scf_loop 11 6.9 0.000 0.000 35.786 35.787 mp_waitall_1 169034 16.6 25.259 34.258 25.259 34.258 prepare_preconditioner 11 7.9 0.000 0.000 31.714 31.763 make_preconditioner 11 8.9 0.000 0.000 31.714 31.763 rebuild_ks_matrix 127 8.3 0.001 0.001 30.348 30.830 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 30.348 30.829 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.338 30.745 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.364 27.806 multiply_cannon_multrec 19880 15.5 13.476 16.163 22.108 24.808 multiply_cannon_metrocomm3 19880 15.5 0.060 0.063 15.039 24.136 qs_ot_get_derivative 116 11.6 0.001 0.002 23.031 23.360 qs_ot_get_p 127 10.4 0.001 0.001 20.976 21.447 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.644 20.571 apply_single 127 13.6 0.001 0.001 19.644 20.571 ot_diis_step 116 11.6 0.017 0.018 19.432 19.433 qs_ot_p2m_diag 82 11.4 0.261 0.268 16.531 16.537 make_m2s 4970 13.5 0.080 0.084 15.153 16.193 multiply_cannon_sync_h2d 19880 15.5 14.218 15.961 14.218 15.961 make_images 4970 14.5 1.173 1.280 14.922 15.956 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.505 15.506 cp_fm_cholesky_invert 11 10.9 14.969 14.980 14.969 14.980 sum_up_and_integrate 127 10.3 0.134 0.144 14.390 14.412 integrate_v_rspace 127 11.3 0.003 0.004 14.256 14.280 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.316 13.348 calculate_rho_elec 127 8.7 0.130 0.145 13.315 13.347 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.319 12.321 cp_fm_redistribute_end 82 14.4 4.656 12.237 4.672 12.240 cp_fm_diag_elpa_base 82 14.4 7.126 11.624 7.539 12.082 make_images_data 4970 15.5 0.060 0.069 9.368 10.903 init_scf_run 11 5.9 0.000 0.001 10.500 10.501 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.500 10.501 hybrid_alltoall_any 5155 16.4 0.426 1.941 8.177 9.905 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.028 9.270 multiply_cannon_metrocomm4 17395 15.5 0.060 0.070 3.350 8.706 mp_irecv_dv 49801 16.2 3.231 8.449 3.231 8.449 pw_transfer 1535 11.6 0.084 0.102 8.099 8.209 dbcsr_mm_accdrv_process 41158 16.2 4.437 5.177 8.088 8.181 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.878 7.994 grid_integrate_task_list 127 12.3 7.212 7.750 7.212 7.750 cp_fm_cholesky_decompose 22 10.9 7.647 7.671 7.647 7.671 wfi_extrapolate 11 7.9 0.001 0.001 7.544 7.544 cp_fm_upper_to_full 104 14.5 5.659 7.381 5.659 7.381 density_rs2pw 127 9.7 0.005 0.006 6.738 7.198 fft_wrap_pw1pw2_140 519 13.2 0.474 0.523 6.817 6.942 dbcsr_complete_redistribute 393 12.7 1.175 1.205 4.617 6.357 fft3d_ps 1281 14.7 2.679 2.881 6.159 6.217 calculate_dm_sparse 127 9.5 0.001 0.001 5.749 5.869 rs_pw_transfer 1038 11.9 0.013 0.014 5.284 5.793 grid_collocate_task_list 127 9.7 5.034 5.531 5.034 5.531 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.483 5.489 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.641 5.333 mp_alltoall_d11v 2401 14.1 4.477 5.273 4.477 5.273 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.369 5.105 mp_sum_l 7804 13.0 3.240 4.850 3.240 4.850 potential_pw2rs 127 12.3 0.020 0.022 4.745 4.763 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.552 4.685 mp_allgather_i34 2485 14.5 1.693 4.670 1.693 4.670 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.357 4.070 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.996 4.027 mp_alltoall_i22 712 14.1 1.969 3.883 1.969 3.883 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.752 3.753 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.838000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=891.909091, yerr=9.894485 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/18/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 4.387043E+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 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 1.134993E+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 1.769794E+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 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56895. MP_Allreduce 11306 1065. MP_Sync 170 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 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 0.028 0.044 192.644 192.645 qs_mol_dyn_low 1 2.0 0.004 0.008 192.188 192.201 qs_forces 11 3.9 0.003 0.003 191.873 191.878 qs_energies 11 4.9 0.005 0.018 184.731 184.741 scf_env_do_scf 11 5.9 0.001 0.003 167.825 167.838 velocity_verlet 10 3.0 0.001 0.002 127.882 127.893 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 119.833 119.836 qs_scf_new_mos 118 7.6 0.001 0.001 83.646 83.976 qs_scf_loop_do_ot 118 8.6 0.001 0.001 83.645 83.975 dbcsr_multiply_generic 2527 12.6 0.192 0.199 80.429 81.292 ot_scf_mini 118 9.6 0.004 0.004 79.076 79.360 multiply_cannon 2527 13.6 0.553 0.589 55.153 58.098 multiply_cannon_loop 2527 14.6 1.188 1.214 51.367 53.428 init_scf_loop 11 6.9 0.001 0.004 47.858 47.862 prepare_preconditioner 11 7.9 0.000 0.000 43.733 43.752 make_preconditioner 11 8.9 0.001 0.002 43.733 43.752 ot_mini 118 10.6 0.001 0.001 43.327 43.613 make_full_inverse_cholesky 11 9.9 0.000 0.000 37.258 42.345 multiply_cannon_multrec 30324 15.6 14.226 19.732 26.214 31.245 rebuild_ks_matrix 129 8.3 0.001 0.001 29.443 29.739 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 29.442 29.738 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.574 26.834 mp_waitall_1 149060 16.7 17.634 26.793 17.634 26.793 qs_ot_get_derivative 118 11.6 0.001 0.003 23.424 23.724 qs_ot_get_p 129 10.4 0.001 0.002 21.868 22.188 make_m2s 5054 13.6 0.097 0.102 20.653 21.633 make_images 5054 14.6 1.981 2.292 20.345 21.327 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.247 19.923 apply_single 129 13.6 0.001 0.001 19.246 19.922 ot_diis_step 118 11.6 0.018 0.018 19.771 19.773 qs_ot_p2m_diag 83 11.4 0.342 0.389 17.479 17.534 cp_fm_cholesky_invert 11 10.9 17.014 17.023 17.014 17.023 cp_fm_upper_to_full 105 14.7 11.180 16.589 11.180 16.589 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.165 16.167 multiply_cannon_metrocomm3 30324 15.6 0.047 0.050 6.482 14.962 sum_up_and_integrate 129 10.3 0.142 0.154 14.419 14.458 integrate_v_rspace 129 11.3 0.003 0.004 14.277 14.319 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.462 13.501 calculate_rho_elec 129 8.7 0.176 0.192 13.462 13.500 dbcsr_complete_redistribute 395 12.7 1.517 1.629 9.371 13.257 make_images_data 5054 15.6 0.065 0.069 11.004 12.805 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.758 12.761 cp_fm_redistribute_end 83 14.4 2.208 12.637 2.231 12.646 multiply_cannon_sync_h2d 30324 15.6 11.800 12.583 11.800 12.583 cp_fm_diag_elpa_base 83 14.4 9.786 11.981 10.370 12.456 dbcsr_mm_accdrv_process 62756 16.2 7.346 8.248 11.563 12.151 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.912 11.765 hybrid_alltoall_any 5240 16.5 0.530 2.227 9.888 11.439 init_scf_run 11 5.9 0.000 0.001 10.897 10.898 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.896 10.898 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.451 10.220 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.623 9.829 mp_alltoall_i22 718 14.1 5.732 9.560 5.732 9.560 pw_transfer 1559 11.6 0.085 0.099 8.096 8.185 cp_fm_cholesky_decompose 22 10.9 7.982 8.085 7.982 8.085 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.869 7.962 grid_integrate_task_list 129 12.3 7.581 7.900 7.581 7.900 wfi_extrapolate 11 7.9 0.001 0.001 7.703 7.703 multiply_cannon_metrocomm4 25270 15.6 0.075 0.084 2.811 7.264 mp_irecv_dv 76685 16.2 2.668 7.006 2.668 7.006 fft_wrap_pw1pw2_140 527 13.2 0.484 0.492 6.874 6.987 density_rs2pw 129 9.7 0.006 0.006 6.502 6.845 calculate_dm_sparse 129 9.5 0.001 0.001 6.244 6.336 fft3d_ps 1301 14.7 2.816 2.871 6.087 6.161 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.476 5.502 grid_collocate_task_list 129 9.7 5.247 5.496 5.247 5.496 mp_alltoall_d11v 2423 14.1 5.078 5.443 5.078 5.443 rs_pw_transfer 1054 12.0 0.013 0.015 4.948 5.236 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.622 4.711 potential_pw2rs 129 12.3 0.023 0.023 4.553 4.609 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.460 4.462 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.345 4.402 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.247 4.311 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.645000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1072.909091, yerr=19.180741 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 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 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 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 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.508647E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108613552 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3951 58945. MP_Allreduce 10875 1179. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 174.445 174.446 qs_mol_dyn_low 1 2.0 0.003 0.004 173.991 174.004 qs_forces 11 3.9 0.003 0.003 173.888 173.890 qs_energies 11 4.9 0.001 0.002 166.470 166.484 scf_env_do_scf 11 5.9 0.001 0.003 149.372 149.383 velocity_verlet 10 3.0 0.022 0.022 113.939 113.943 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 112.521 112.522 qs_scf_new_mos 116 7.6 0.001 0.001 76.734 76.833 qs_scf_loop_do_ot 116 8.6 0.001 0.001 76.733 76.832 dbcsr_multiply_generic 2485 12.5 0.180 0.186 75.190 75.784 ot_scf_mini 116 9.6 0.003 0.004 72.293 72.415 multiply_cannon 2485 13.5 0.575 0.609 54.846 59.300 multiply_cannon_loop 2485 14.5 0.441 0.450 50.144 51.422 ot_mini 116 10.6 0.001 0.001 40.276 40.392 init_scf_loop 11 6.9 0.000 0.000 36.696 36.699 mp_waitall_1 124680 16.7 27.105 34.990 27.105 34.990 prepare_preconditioner 11 7.9 0.000 0.000 32.805 32.840 make_preconditioner 11 8.9 0.000 0.000 32.805 32.840 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.692 30.944 rebuild_ks_matrix 127 8.3 0.001 0.001 28.723 28.881 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 28.723 28.881 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.195 26.332 multiply_cannon_multrec 9940 15.5 10.315 14.341 17.585 21.687 qs_ot_get_derivative 116 11.6 0.001 0.002 20.192 20.303 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.906 20.255 ot_diis_step 116 11.6 0.019 0.020 20.004 20.006 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.606 19.905 apply_single 127 13.6 0.001 0.001 19.605 19.904 qs_ot_get_p 127 10.4 0.001 0.001 18.882 19.001 cp_fm_cholesky_invert 11 10.9 18.957 18.963 18.957 18.963 make_m2s 4970 13.5 0.065 0.070 16.600 18.818 make_images 4970 14.5 2.287 2.649 16.297 18.515 qs_ot_p2m_diag 82 11.4 0.489 0.495 14.995 15.011 sum_up_and_integrate 127 10.3 0.179 0.190 14.097 14.143 integrate_v_rspace 127 11.3 0.004 0.004 13.918 13.973 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.860 13.861 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.214 13.261 calculate_rho_elec 127 8.7 0.256 0.267 13.213 13.260 make_images_data 4970 15.5 0.051 0.060 10.213 12.721 hybrid_alltoall_any 5155 16.4 0.840 3.801 9.963 12.314 multiply_cannon_sync_h2d 9940 15.5 11.409 12.173 11.409 12.173 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.786 10.797 cp_fm_diag_elpa_base 82 14.4 10.537 10.625 10.779 10.790 init_scf_run 11 5.9 0.000 0.001 10.296 10.297 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.296 10.296 cp_fm_cholesky_decompose 22 10.9 8.171 8.267 8.171 8.267 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.114 8.193 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.651 7.984 grid_integrate_task_list 127 12.3 7.702 7.976 7.702 7.976 pw_transfer 1535 11.6 0.082 0.090 7.900 7.914 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.681 7.702 mp_allgather_i34 2485 14.5 2.918 7.648 2.918 7.648 dbcsr_mm_accdrv_process 20590 16.1 2.589 3.338 6.909 7.539 wfi_extrapolate 11 7.9 0.001 0.001 7.382 7.382 fft_wrap_pw1pw2_140 519 13.2 0.499 0.524 6.706 6.729 density_rs2pw 127 9.7 0.005 0.005 6.008 6.236 calculate_dm_sparse 127 9.5 0.001 0.001 6.099 6.184 fft3d_ps 1281 14.7 2.704 2.765 5.854 5.885 dbcsr_complete_redistribute 393 12.7 2.128 2.237 5.320 5.696 grid_collocate_task_list 127 9.7 5.453 5.651 5.453 5.651 mp_alltoall_d11v 2401 14.1 4.941 5.371 4.941 5.371 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.249 5.250 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.210 5.214 multiply_cannon_metrocomm4 7455 15.5 0.023 0.027 1.853 4.772 mp_irecv_dv 28618 15.9 1.817 4.686 1.817 4.686 rs_pw_transfer 1038 11.9 0.012 0.013 4.157 4.397 potential_pw2rs 127 12.3 0.026 0.027 4.157 4.169 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.081 4.127 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.554 3.911 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.788 3.838 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.435 3.764 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.650 3.717 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.556 3.599 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.446000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1413.000000, yerr=45.485262 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1979979923456 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.250208E+12 0.0% 0.0% 100.0% flops max/rank 11.788211E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806645728 0.0% 0.0% 100.0% number of processed stacks 1983232 0.0% 0.0% 100.0% average stack size 0.0 0.0 3432.1 marketing flops 145.668111E+12 ------------------------------------------------------------------------------- # multiplications 2537 max memory usage/rank 3.085738E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101480 MPI messages size (bytes): total size 1.145238E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.285357E+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 45968 35701915648 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4050 58466. MP_Allreduce 11122 1511. MP_Sync 87 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.047 293.786 293.787 qs_mol_dyn_low 1 2.0 0.003 0.004 293.240 293.252 qs_forces 11 3.9 0.003 0.003 293.146 293.149 qs_energies 11 4.9 0.002 0.002 284.587 284.603 scf_env_do_scf 11 5.9 0.001 0.002 262.644 262.657 velocity_verlet 10 3.0 0.002 0.002 212.974 212.982 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 135.858 135.860 init_scf_loop 11 6.9 0.000 0.000 126.517 126.522 prepare_preconditioner 11 7.9 0.000 0.000 121.761 121.789 make_preconditioner 11 8.9 0.000 0.000 121.761 121.789 make_full_inverse_cholesky 11 9.9 0.000 0.000 97.563 118.901 qs_scf_new_mos 118 7.6 0.001 0.001 93.169 93.335 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.168 93.334 ot_scf_mini 118 9.6 0.004 0.004 88.299 88.371 dbcsr_multiply_generic 2537 12.6 0.214 0.221 84.978 85.610 cp_fm_upper_to_full 105 14.8 53.081 76.232 53.081 76.232 multiply_cannon 2537 13.6 0.718 0.770 59.781 60.223 multiply_cannon_loop 2537 14.6 0.476 0.485 55.840 57.345 ot_mini 118 10.6 0.001 0.001 45.733 45.816 dbcsr_complete_redistribute 395 12.7 4.013 4.058 29.950 43.339 copy_fm_to_dbcsr 209 11.7 0.002 0.002 26.526 39.875 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.152 37.326 mp_alltoall_i22 718 14.1 21.965 35.485 21.965 35.485 cp_fm_cholesky_invert 11 10.9 34.844 34.850 34.844 34.850 rebuild_ks_matrix 129 8.3 0.001 0.001 33.930 33.985 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 33.929 33.985 mp_waitall_1 104900 16.8 28.928 32.535 28.928 32.535 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.741 31.801 qs_ot_get_p 129 10.4 0.001 0.001 26.785 26.876 qs_ot_get_derivative 118 11.6 0.002 0.002 24.991 25.065 qs_ot_p2m_diag 83 11.4 0.878 0.883 22.593 22.624 make_m2s 5074 13.6 0.078 0.080 20.266 21.394 make_images 5074 14.6 3.780 3.883 19.783 20.913 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.818 20.819 ot_diis_step 118 11.6 0.022 0.024 20.687 20.688 multiply_cannon_metrocomm3 10148 15.6 0.024 0.024 19.276 20.647 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.833 20.095 apply_single 129 13.6 0.001 0.001 19.832 20.094 multiply_cannon_multrec 10148 15.6 10.558 12.327 18.228 18.333 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.522 17.523 cp_fm_diag_elpa_base 83 14.4 13.145 14.771 17.517 17.517 sum_up_and_integrate 129 10.3 0.325 0.327 16.026 16.128 integrate_v_rspace 129 11.3 0.004 0.004 15.701 15.805 multiply_cannon_sync_h2d 10148 15.6 15.781 15.793 15.781 15.793 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.220 15.239 calculate_rho_elec 129 8.7 0.487 0.487 15.219 15.238 make_images_data 5074 15.6 0.061 0.066 10.843 12.774 hybrid_alltoall_any 5260 16.5 1.312 3.060 10.890 12.749 init_scf_run 11 5.9 0.000 0.001 12.017 12.017 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.016 12.017 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.659 9.711 cp_fm_cholesky_decompose 22 10.9 9.368 9.402 9.368 9.402 dbcsr_mm_accdrv_process 20966 16.1 3.834 5.720 7.429 9.305 wfi_extrapolate 11 7.9 0.001 0.001 8.816 8.816 grid_integrate_task_list 129 12.3 8.607 8.776 8.607 8.776 pw_transfer 1559 11.6 0.091 0.092 8.577 8.597 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.340 8.355 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.924 7.925 fft_wrap_pw1pw2_140 527 13.2 0.546 0.561 7.327 7.357 mp_alltoall_d11v 2423 14.1 7.182 7.341 7.182 7.341 calculate_dm_sparse 129 9.5 0.001 0.001 6.901 7.020 grid_collocate_task_list 129 9.7 6.389 6.423 6.389 6.423 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.353 6.416 fft3d_ps 1301 14.7 2.785 2.840 6.361 6.380 density_rs2pw 129 9.7 0.005 0.005 6.167 6.199 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.101 6.157 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=293.787000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2722.454545, yerr=189.935570 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 1.261367E+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 4037024. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.067 0.148 85.694 85.695 qs_energies 1 2.0 0.000 0.000 84.861 84.874 ls_scf 1 3.0 0.000 0.002 83.944 83.957 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.963 73.172 multiply_cannon 111 7.7 0.017 0.021 56.023 57.491 multiply_cannon_loop 111 8.7 0.209 0.224 52.559 54.155 ls_scf_main 1 4.0 0.000 0.000 52.412 52.412 density_matrix_trs4 2 5.0 0.002 0.003 46.862 46.956 ls_scf_init_scf 1 4.0 0.000 0.003 28.461 28.462 ls_scf_init_matrix_S 1 5.0 0.000 0.002 27.379 27.438 mp_waitall_1 11031 10.9 22.591 25.681 22.591 25.681 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.240 25.266 multiply_cannon_multrec 2664 9.7 8.156 8.826 15.585 17.224 multiply_cannon_sync_h2d 2664 9.7 13.536 15.252 13.536 15.252 make_m2s 222 7.7 0.008 0.011 13.074 13.683 make_images 222 8.7 0.099 0.108 13.052 13.662 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.756 13.499 make_images_data 222 9.7 0.004 0.005 7.664 8.223 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.492 8.102 dbcsr_mm_accdrv_process 4760 10.4 0.515 0.613 7.049 8.013 hybrid_alltoall_any 227 10.6 0.215 1.838 6.565 7.812 dbcsr_mm_accdrv_process_sort 4760 11.4 6.330 7.216 6.330 7.216 calculate_norms 4752 9.8 5.527 6.053 5.527 6.053 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.159 5.319 mp_sum_l 807 5.4 3.338 4.918 3.338 4.918 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.054 3.744 mp_irecv_dv 6231 10.9 2.036 3.718 2.036 3.718 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.475 3.627 arnoldi_extremal 4 6.8 0.000 0.000 3.315 3.348 arnoldi_normal_ev 4 7.8 0.001 0.006 3.315 3.348 make_images_sizes 222 9.7 0.000 0.000 0.667 3.325 mp_alltoall_i44 222 10.7 0.667 3.324 0.667 3.324 build_subspace 16 8.4 0.009 0.012 3.215 3.217 ls_scf_post 1 4.0 0.000 0.000 3.071 3.085 ls_scf_store_result 1 5.0 0.000 0.000 2.893 2.933 dbcsr_special_finalize 555 9.7 0.005 0.006 2.390 2.749 dbcsr_merge_single_wm 555 10.7 0.463 0.597 2.382 2.741 make_images_pack 222 9.7 2.206 2.624 2.208 2.625 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.336 2.585 dbcsr_sort_data 658 11.4 2.176 2.484 2.176 2.484 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.466 2.068 2.468 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.243 2.374 buffer_matrices_ensure_size 222 8.7 1.764 2.101 1.764 2.101 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.740 1.742 rebuild_ks_matrix 3 7.3 0.000 0.000 1.731 1.732 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.731 1.732 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.695000, 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/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 2.104349E+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_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.068 0.104 90.631 90.633 qs_energies 1 2.0 0.001 0.007 89.991 90.003 ls_scf 1 3.0 0.001 0.010 88.687 88.695 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.840 75.222 multiply_cannon 111 7.7 0.027 0.038 53.153 56.733 ls_scf_main 1 4.0 0.000 0.001 54.399 54.405 multiply_cannon_loop 111 8.7 0.116 0.122 49.909 52.819 density_matrix_trs4 2 5.0 0.002 0.004 48.799 48.978 ls_scf_init_scf 1 4.0 0.000 0.001 30.680 30.682 mp_waitall_1 9105 10.9 20.775 29.905 20.775 29.905 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.575 29.647 multiply_cannon_multrec 1332 9.7 13.046 17.042 22.370 27.515 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.022 27.150 27.164 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.706 20.841 make_m2s 222 7.7 0.006 0.007 15.068 15.681 make_images 222 8.7 1.580 1.974 15.038 15.651 dbcsr_mm_accdrv_process 4041 10.4 0.252 0.448 8.925 10.525 dbcsr_mm_accdrv_process_sort 4041 11.4 8.521 10.077 8.521 10.077 make_images_data 222 9.7 0.004 0.004 8.497 9.420 mp_sum_l 807 5.4 5.321 8.847 5.321 8.847 hybrid_alltoall_any 227 10.6 0.522 2.491 7.949 8.762 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.228 7.721 mp_irecv_dv 3311 11.0 3.208 7.667 3.208 7.667 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.053 6.946 calculate_norms 2376 9.8 6.011 6.852 6.011 6.852 multiply_cannon_sync_h2d 1332 9.7 4.814 5.821 4.814 5.821 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.035 5.251 arnoldi_extremal 4 6.8 0.000 0.000 4.657 4.677 arnoldi_normal_ev 4 7.8 0.001 0.004 4.657 4.677 build_subspace 16 8.4 0.014 0.021 4.397 4.401 ls_scf_post 1 4.0 0.001 0.008 3.607 3.609 ls_scf_store_result 1 5.0 0.000 0.000 3.272 3.411 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.134 3.367 dbcsr_matrix_vector_mult_local 304 10.0 2.740 3.221 2.742 3.223 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.205 2.985 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.501 2.585 make_images_pack 222 9.7 2.017 2.378 2.019 2.380 mp_allgather_i34 111 8.7 0.939 2.201 0.939 2.201 dbcsr_sort_data 436 11.2 1.848 2.082 1.848 2.082 dbcsr_data_new 4174 10.1 1.609 1.845 1.609 1.845 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.814 1.816 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.633000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1709.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 2.716377E+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_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.077 0.085 94.223 94.224 qs_energies 1 2.0 0.000 0.000 93.578 93.581 ls_scf 1 3.0 0.000 0.000 92.196 92.199 dbcsr_multiply_generic 111 6.7 0.015 0.017 77.039 77.313 ls_scf_main 1 4.0 0.000 0.000 57.905 57.909 multiply_cannon 111 7.7 0.040 0.088 53.037 57.152 multiply_cannon_loop 111 8.7 0.100 0.105 49.464 53.276 density_matrix_trs4 2 5.0 0.002 0.003 52.032 52.161 mp_waitall_1 7281 11.0 24.224 33.871 24.224 33.871 ls_scf_init_scf 1 4.0 0.000 0.000 30.684 30.687 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.548 29.629 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.137 27.146 multiply_cannon_multrec 888 9.7 12.624 15.181 21.246 24.373 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.332 22.914 make_m2s 222 7.7 0.006 0.007 17.396 18.601 make_images 222 8.7 1.978 2.295 17.358 18.563 hybrid_alltoall_any 227 10.6 0.622 2.869 9.576 11.119 make_images_data 222 9.7 0.003 0.004 9.964 10.985 dbcsr_mm_accdrv_process 3754 10.4 0.229 0.420 8.171 9.428 dbcsr_mm_accdrv_process_sort 3754 11.4 7.799 9.008 7.799 9.008 mp_sum_l 807 5.4 5.043 8.946 5.043 8.946 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.552 6.976 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.866 6.976 multiply_cannon_sync_h2d 888 9.7 5.953 6.909 5.953 6.909 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.451 6.812 mp_irecv_dv 2335 11.1 2.436 6.769 2.436 6.769 arnoldi_extremal 4 6.8 0.000 0.000 5.090 5.103 arnoldi_normal_ev 4 7.8 0.001 0.007 5.090 5.103 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.885 5.078 build_subspace 16 8.4 0.014 0.020 4.789 4.796 calculate_norms 1584 9.8 4.313 4.692 4.313 4.692 mp_allgather_i34 111 8.7 1.411 3.953 1.411 3.953 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.440 3.767 ls_scf_post 1 4.0 0.000 0.000 3.607 3.611 dbcsr_matrix_vector_mult_local 304 10.0 3.022 3.593 3.024 3.595 ls_scf_store_result 1 5.0 0.000 0.000 3.345 3.438 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.757 2.849 make_images_sizes 222 9.7 0.000 0.000 1.115 2.255 mp_alltoall_i44 222 10.7 1.115 2.254 1.115 2.254 make_images_pack 222 9.7 1.816 2.130 1.818 2.132 dbcsr_sort_data 325 11.1 1.866 2.128 1.866 2.128 dbcsr_data_release 9322 10.9 1.291 2.000 1.291 2.000 dbcsr_finalize 304 7.8 0.026 0.032 1.606 1.898 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.224000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2191.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 3.376103E+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_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.066 97.249 97.250 qs_energies 1 2.0 0.000 0.001 96.536 96.540 ls_scf 1 3.0 0.001 0.006 94.898 94.904 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.749 79.008 ls_scf_main 1 4.0 0.000 0.001 59.040 59.041 multiply_cannon 111 7.7 0.057 0.118 51.628 56.388 density_matrix_trs4 2 5.0 0.003 0.008 52.990 53.108 multiply_cannon_loop 111 8.7 0.114 0.127 46.551 49.424 ls_scf_init_scf 1 4.0 0.000 0.002 32.622 32.628 ls_scf_init_matrix_S 1 5.0 0.000 0.002 31.487 31.547 mp_waitall_1 6369 11.0 22.720 29.765 22.720 29.765 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.030 29.044 multiply_cannon_multrec 1332 9.7 14.141 17.488 22.085 24.994 make_m2s 222 7.7 0.006 0.008 21.165 22.562 make_images 222 8.7 3.142 3.583 21.115 22.515 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.185 17.221 make_images_data 222 9.7 0.004 0.004 11.819 13.399 hybrid_alltoall_any 227 10.6 0.798 3.835 11.217 13.018 dbcsr_mm_accdrv_process 3641 10.4 0.221 0.403 7.593 9.135 dbcsr_mm_accdrv_process_sort 3641 11.4 7.219 8.711 7.219 8.711 mp_sum_l 807 5.4 4.396 7.776 4.396 7.776 multiply_cannon_sync_h2d 1332 9.7 5.513 6.308 5.513 6.308 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.376 6.261 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.091 6.025 mp_irecv_dv 3229 10.9 2.069 5.948 2.069 5.948 arnoldi_extremal 4 6.8 0.000 0.000 5.346 5.365 arnoldi_normal_ev 4 7.8 0.001 0.004 5.346 5.365 build_subspace 16 8.4 0.014 0.021 5.004 5.011 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.543 4.855 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.576 4.716 calculate_norms 2376 9.8 4.191 4.597 4.191 4.597 mp_allgather_i34 111 8.7 2.191 4.490 2.191 4.490 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.647 3.977 dbcsr_matrix_vector_mult_local 304 10.0 3.197 3.696 3.199 3.698 dbcsr_sort_data 658 11.4 3.111 3.386 3.111 3.386 ls_scf_post 1 4.0 0.000 0.001 3.236 3.242 dbcsr_special_finalize 555 9.7 0.006 0.007 2.870 3.201 dbcsr_merge_single_wm 555 10.7 0.539 0.660 2.862 3.193 ls_scf_store_result 1 5.0 0.000 0.000 2.976 3.039 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.890 2.946 dbcsr_data_release 10477 10.7 1.569 2.409 1.569 2.409 dbcsr_finalize 304 7.8 0.049 0.062 1.799 1.982 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.250000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2742.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 4.631429E+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_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.081 99.226 99.227 qs_energies 1 2.0 0.000 0.000 98.275 98.281 ls_scf 1 3.0 0.000 0.000 96.352 96.356 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.913 78.071 ls_scf_main 1 4.0 0.000 0.000 61.881 61.881 multiply_cannon 111 7.7 0.094 0.188 55.368 61.014 density_matrix_trs4 2 5.0 0.002 0.003 54.875 54.972 multiply_cannon_loop 111 8.7 0.069 0.078 50.762 52.598 mp_waitall_1 5436 11.0 26.470 32.543 26.470 32.543 ls_scf_init_scf 1 4.0 0.000 0.000 30.857 30.862 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.681 29.718 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.512 27.520 multiply_cannon_multrec 444 9.7 13.985 16.460 21.115 23.878 make_m2s 222 7.7 0.004 0.005 17.682 20.220 make_images 222 8.7 3.722 4.424 17.621 20.160 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.182 16.311 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.125 14.839 make_images_data 222 9.7 0.003 0.004 9.959 12.467 hybrid_alltoall_any 227 10.6 0.788 3.755 9.781 12.341 multiply_cannon_sync_h2d 444 9.7 6.557 8.061 6.557 8.061 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.339 6.841 7.981 dbcsr_mm_accdrv_process_sort 3003 11.4 6.526 7.636 6.526 7.636 mp_allgather_i34 111 8.7 2.838 7.038 2.838 7.038 arnoldi_extremal 4 6.8 0.000 0.000 6.029 6.038 arnoldi_normal_ev 4 7.8 0.002 0.005 6.029 6.038 build_subspace 16 8.4 0.015 0.019 5.638 5.647 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.621 4.744 mp_sum_l 807 5.4 2.908 4.614 2.908 4.614 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.275 4.497 dbcsr_matrix_vector_mult_local 304 10.0 3.725 4.201 3.727 4.203 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.602 3.916 mp_irecv_dv 1241 11.2 1.583 3.890 1.583 3.890 calculate_norms 792 9.8 3.535 3.651 3.535 3.651 ls_scf_post 1 4.0 0.000 0.000 3.615 3.620 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.388 3.500 make_images_sizes 222 9.7 0.000 0.000 1.074 3.489 mp_alltoall_i44 222 10.7 1.074 3.489 1.074 3.489 ls_scf_store_result 1 5.0 0.000 0.000 3.393 3.441 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.012 3.326 dbcsr_finalize 304 7.8 0.062 0.078 2.203 2.256 dbcsr_merge_all 275 8.9 0.475 0.526 2.050 2.090 dbcsr_data_release 10123 10.8 1.327 1.986 1.327 1.986 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.227000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3655.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e8639a44bafbe1b7c1a5f5e26657f735e668e7a5_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 8.752050E+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_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.104 0.122 108.523 108.525 qs_energies 1 2.0 0.000 0.000 106.993 107.007 ls_scf 1 3.0 0.000 0.000 104.065 104.079 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.882 78.023 ls_scf_main 1 4.0 0.000 0.000 66.279 66.280 density_matrix_trs4 2 5.0 0.002 0.003 57.400 57.456 multiply_cannon 111 7.7 0.155 0.233 50.076 52.057 multiply_cannon_loop 111 8.7 0.068 0.072 46.531 47.551 ls_scf_init_scf 1 4.0 0.000 0.000 34.106 34.106 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.773 32.791 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.957 29.967 mp_waitall_1 4527 11.1 22.319 26.401 22.319 26.401 make_m2s 222 7.7 0.005 0.005 24.038 25.087 make_images 222 8.7 4.581 4.995 23.932 24.979 multiply_cannon_multrec 444 9.7 17.922 18.657 22.582 23.259 hybrid_alltoall_any 227 10.6 1.659 3.614 13.082 15.985 make_images_data 222 9.7 0.003 0.003 13.241 15.781 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.499 10.911 multiply_cannon_sync_h2d 444 9.7 8.841 8.883 8.841 8.883 arnoldi_extremal 4 6.8 0.000 0.000 7.664 7.679 arnoldi_normal_ev 4 7.8 0.003 0.009 7.664 7.679 build_subspace 16 8.4 0.026 0.036 7.113 7.122 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.697 5.857 dbcsr_matrix_vector_mult_local 304 10.0 5.112 5.428 5.115 5.430 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.030 5.292 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.826 4.920 dbcsr_mm_accdrv_process 1814 10.4 0.231 0.320 4.495 4.622 dbcsr_mm_accdrv_process_sort 1814 11.4 4.196 4.327 4.196 4.327 ls_scf_post 1 4.0 0.000 0.000 3.680 3.694 mp_allgather_i34 111 8.7 1.177 3.666 1.177 3.666 make_images_sizes 222 9.7 0.000 0.000 1.464 3.566 mp_alltoall_i44 222 10.7 1.463 3.566 1.463 3.566 ls_scf_store_result 1 5.0 0.000 0.000 3.426 3.434 calculate_norms 792 9.8 3.247 3.285 3.247 3.285 dbcsr_finalize 304 7.8 0.082 0.089 3.085 3.143 dbcsr_merge_all 275 8.9 0.892 0.920 2.869 2.923 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.897 2.897 dbcsr_complete_redistribute 5 7.6 1.437 1.474 2.795 2.887 dbcsr_data_release 12724 10.6 2.342 2.883 2.342 2.883 matrix_ls_to_qs 2 6.0 0.000 0.000 2.436 2.538 dbcsr_sort_data 325 11.1 2.442 2.514 2.442 2.514 dbcsr_new_transposed 4 7.5 0.244 0.253 2.316 2.331 dbcsr_frobenius_norm 74 6.6 2.057 2.135 2.193 2.235 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.208 dbcsr_add_anytype 103 7.2 0.859 0.891 2.131 2.208 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.193 2.195 mp_sum_l 807 5.4 1.431 2.173 1.431 2.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.525000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6830.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: e8639a44bafbe1b7c1a5f5e26657f735e668e7a5 Summary: empty Status: OK