=== 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: dc34ec903ce29fa3e138f690b3e7fbdf40732b94 ################# 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, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/01 job id: 45609308 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/02 job id: 45609309 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/03 job id: 45609311 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/04 job id: 45609312 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/05 job id: 45609314 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/06 job id: 45609315 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/07 job id: 45609316 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/08 job id: 45609317 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/09 job id: 45609318 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/10 job id: 45609319 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/11 job id: 45609321 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/12 job id: 45609322 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/13 job id: 45609323 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/14 job id: 45609324 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/15 job id: 45609325 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/16 job id: 45609326 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/17 job id: 45609327 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/18 job id: 45609328 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/19 job id: 45609329 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/20 job id: 45609330 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/21 job id: 45609332 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/22 job id: 45609334 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/23 job id: 45609337 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/24 job id: 45609338 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/25 job id: 45609339 --- 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/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/26 job id: 45609342 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/27 job id: 45609343 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 0.022 0.033 135.613 135.614 farming_run 1 2.0 135.017 135.021 135.585 135.588 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.454735E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 115.861 115.861 qs_energies 1 2.0 0.000 0.000 115.602 115.604 mp2_main 1 3.0 0.001 0.001 113.362 113.364 mp2_gpw_main 1 4.0 0.021 0.027 112.167 112.169 mp2_ri_gpw_compute_in 1 5.0 0.173 0.176 93.001 93.608 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.508 56.117 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.168 41.817 47.407 get_2c_integrals 1 6.0 0.000 0.000 36.760 37.318 integrate_v_rspace 273 8.0 0.439 0.451 25.145 30.417 pw_transfer 6555 10.6 0.374 0.382 27.343 28.043 grid_integrate_task_list 273 9.0 20.956 26.712 20.956 26.712 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.020 26.711 fft_wrap_pw1pw2_100 2178 12.4 1.173 1.251 23.543 24.235 rpa_ri_compute_en 1 5.0 0.008 0.009 19.056 19.254 compute_2c_integrals 1 7.0 0.016 0.017 19.252 19.252 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.799 18.912 mp2_eri_2c_integrate_gpw 1 9.0 2.388 2.425 18.797 18.909 cp_fm_cholesky_decompose 12 8.2 17.558 18.167 17.558 18.167 cholesky_decomp 1 7.0 0.000 0.000 16.357 16.975 fft3d_s 5443 13.4 16.145 16.603 16.168 16.625 ao_to_mo_and_store_B_mult_1 272 7.0 10.865 15.601 10.865 15.601 calculate_wavefunction 272 8.0 5.471 5.609 12.591 13.216 rpa_num_int 1 6.0 0.001 0.008 10.669 10.678 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.626 10.632 calc_mat_Q 8 8.0 0.000 0.000 9.372 9.468 contract_S_to_Q 8 9.0 0.000 0.000 8.795 8.888 calc_potential_gpw 544 9.5 0.005 0.005 8.197 8.569 parallel_gemm_fm 14 9.1 0.000 0.000 8.385 8.455 parallel_gemm_fm_cosma 14 10.1 8.385 8.455 8.385 8.455 potential_pw2rs 545 10.0 0.108 0.110 7.689 8.429 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.159 8.386 create_integ_mat 1 6.0 0.015 0.028 7.676 7.686 collocate_single_gaussian 272 10.0 0.040 0.042 7.431 7.662 array2fm 1 7.0 0.000 0.000 6.723 7.085 pw_scatter_s 2720 13.7 4.435 4.580 4.435 4.580 pw_gather_s 2722 13.2 3.861 4.255 3.861 4.255 array2fm_buffer_send 1 8.0 2.948 3.140 2.948 3.140 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.166391, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2726.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 0.029 0.039 397.590 397.591 farming_run 1 2.0 396.738 396.743 397.552 397.554 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.225601E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 5005447. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.033 210.039 210.040 qs_energies 1 2.0 0.000 0.000 209.766 209.787 scf_env_do_scf 1 3.0 0.000 0.000 106.465 106.465 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.466 105.473 rebuild_ks_matrix 4 6.0 0.000 0.000 105.465 105.471 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.063 105.465 105.471 hfx_ks_matrix 4 8.0 0.001 0.001 105.063 105.067 integrate_four_center 4 9.0 0.145 0.461 105.062 105.067 mp2_main 1 3.0 0.000 0.000 102.990 103.012 mp2_gpw_main 1 4.0 0.033 0.047 102.078 102.102 integrate_four_center_main 4 10.0 0.109 0.493 96.604 99.269 integrate_four_center_bin 264 11.0 96.496 98.871 96.496 98.871 init_scf_loop 1 4.0 0.000 0.000 92.115 92.115 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.997 76.033 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.500 55.536 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.166 42.283 47.255 integrate_v_rspace 95 8.0 0.399 0.570 28.665 33.437 pw_transfer 2240 10.6 0.144 0.163 29.953 30.417 ao_to_mo_and_store_B_mult_1 91 7.0 10.539 29.769 10.539 29.769 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.961 29.454 grid_integrate_task_list 95 9.0 23.943 28.925 23.943 28.925 mp2_ri_gpw_compute_en 1 5.0 0.060 0.083 26.937 28.698 fft_wrap_pw1pw2_100 730 12.4 1.286 1.462 26.654 27.183 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.828 1.872 25.249 25.260 get_2c_integrals 1 6.0 0.000 0.000 20.360 20.432 compute_2c_integrals 1 7.0 0.002 0.003 19.333 19.338 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.898 19.196 mp2_eri_2c_integrate_gpw 1 9.0 1.732 1.881 18.896 19.195 fft3d_s 1823 13.4 18.430 18.749 18.444 18.762 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.349 14.349 calculate_wavefunction 91 8.0 2.028 2.056 9.747 9.996 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.581 8.908 9.450 potential_pw2rs 186 10.0 0.034 0.037 8.644 9.326 local_gemm 172 8.0 8.351 8.889 8.351 8.889 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.265 8.614 mp2_ri_gpw_compute_en_comm 22 7.0 0.493 0.513 8.131 8.487 calc_potential_gpw 182 9.5 0.002 0.002 7.936 8.144 collocate_single_gaussian 91 10.0 0.017 0.020 7.897 8.135 mp_sendrecv_dm3 2068 8.0 6.179 6.543 6.179 6.543 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.442 6.338 6.442 mp_sync 37 10.5 3.164 6.013 3.164 6.013 pw_gather_s 912 13.2 4.897 5.511 4.897 5.511 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.073592, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1513.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.731456E+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 272. MP_Sync 530 MP_Alltoall 2083 54198. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.047 60.332 60.332 qs_mol_dyn_low 1 2.0 0.003 0.003 59.970 59.975 qs_forces 11 3.9 0.003 0.003 59.866 59.867 qs_energies 11 4.9 0.001 0.001 58.171 58.179 scf_env_do_scf 11 5.9 0.000 0.001 51.238 51.238 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 48.406 48.407 qs_scf_new_mos 108 7.5 0.000 0.001 35.044 35.337 qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.043 35.337 dbcsr_multiply_generic 2286 12.5 0.093 0.098 34.005 34.439 ot_scf_mini 108 9.5 0.002 0.002 33.357 33.545 velocity_verlet 10 3.0 0.001 0.001 29.530 29.531 multiply_cannon 2286 13.5 0.191 0.203 26.080 27.837 multiply_cannon_loop 2286 14.5 1.462 1.556 24.825 26.518 ot_mini 108 10.5 0.001 0.001 19.530 19.784 qs_ot_get_derivative 108 11.5 0.001 0.001 16.538 16.703 mp_waitall_1 245248 16.5 8.858 14.800 8.858 14.800 multiply_cannon_metrocomm3 54864 15.5 0.069 0.077 5.521 12.655 multiply_cannon_multrec 54864 15.5 4.280 6.864 7.779 11.359 rebuild_ks_matrix 119 8.3 0.000 0.000 9.622 9.760 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 9.622 9.760 qs_ot_get_p 119 10.4 0.001 0.001 9.168 9.434 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.539 8.666 multiply_cannon_sync_h2d 54864 15.5 5.911 6.578 5.911 6.578 mp_sum_l 7207 12.9 4.595 6.331 4.595 6.331 qs_rho_update_rho_low 119 7.7 0.000 0.001 6.151 6.255 calculate_rho_elec 119 8.7 0.012 0.017 6.151 6.254 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.778 6.242 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.958 5.988 sum_up_and_integrate 119 10.3 0.012 0.014 5.901 5.907 integrate_v_rspace 119 11.3 0.003 0.003 5.889 5.896 init_scf_run 11 5.9 0.000 0.001 5.526 5.526 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.526 5.526 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.428 5.524 cp_dbcsr_syevd 50 12.0 0.002 0.003 5.166 5.166 dbcsr_mm_accdrv_process 76910 16.1 1.115 1.816 3.420 4.845 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.716 4.717 cp_fm_redistribute_end 50 14.0 2.400 4.655 2.422 4.662 cp_fm_diag_elpa_base 50 14.0 2.227 4.478 2.235 4.494 rs_pw_transfer 974 11.9 0.011 0.012 4.276 4.425 density_rs2pw 119 9.7 0.004 0.005 3.849 4.024 pw_transfer 1439 11.6 0.052 0.058 3.326 3.453 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 3.250 3.380 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.997 3.197 apply_single 119 13.6 0.000 0.000 2.997 3.196 calculate_dm_sparse 119 9.5 0.000 0.001 3.005 3.173 potential_pw2rs 119 12.3 0.004 0.004 3.099 3.153 make_m2s 4572 13.5 0.053 0.055 3.021 3.149 make_images 4572 14.5 0.133 0.139 2.939 3.066 fft3d_ps 1201 14.6 0.380 0.493 2.901 3.029 jit_kernel_multiply 13 15.8 2.245 2.939 2.245 2.939 calculate_first_density_matrix 1 7.0 0.000 0.000 2.900 2.901 multiply_cannon_metrocomm1 54864 15.5 0.053 0.057 1.662 2.819 init_scf_loop 11 6.9 0.000 0.000 2.794 2.795 ot_diis_step 108 11.5 0.006 0.006 2.784 2.784 fft_wrap_pw1pw2_140 487 13.2 0.176 0.193 2.484 2.613 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.604 2.607 wfi_extrapolate 11 7.9 0.001 0.001 2.551 2.551 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.352 2.411 mp_alltoall_d11v 2130 13.8 2.166 2.353 2.166 2.353 acc_transpose_blocks 54864 15.5 0.224 0.252 1.771 2.284 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.201 2.243 grid_integrate_task_list 119 12.3 2.040 2.156 2.040 2.156 mp_sum_d 4135 12.0 1.269 1.952 1.269 1.952 mp_alltoall_z22v 1201 16.6 1.831 1.928 1.831 1.928 make_images_sizes 4572 15.5 0.004 0.005 1.480 1.850 mp_alltoall_i44 4572 16.5 1.476 1.846 1.476 1.846 mp_waitany 12084 13.8 1.482 1.666 1.482 1.666 prepare_preconditioner 11 7.9 0.000 0.000 1.512 1.549 make_preconditioner 11 8.9 0.000 0.000 1.512 1.549 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.522 1.537 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.424 1.467 grid_collocate_task_list 119 9.7 1.286 1.353 1.286 1.353 make_images_data 4572 15.5 0.038 0.043 0.875 1.316 yz_to_x 249 15.8 0.019 0.028 1.150 1.236 parallel_gemm_fm 81 9.0 0.000 0.000 1.207 1.212 parallel_gemm_fm_cosma 81 10.0 1.207 1.212 1.207 1.212 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=60.332000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.382464E+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 54 MP_Alltoall 2060 1669110. 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 0.027 0.057 42.996 42.998 qs_mol_dyn_low 1 2.0 0.003 0.003 42.606 42.610 qs_forces 11 3.9 0.003 0.006 42.536 42.537 qs_energies 11 4.9 0.009 0.065 40.770 40.774 scf_env_do_scf 11 5.9 0.001 0.001 35.090 35.091 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 32.229 32.229 dbcsr_multiply_generic 2286 12.5 0.110 0.123 22.696 23.162 qs_scf_new_mos 108 7.5 0.001 0.001 22.052 22.304 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.051 22.304 ot_scf_mini 108 9.5 0.003 0.004 21.118 21.294 velocity_verlet 10 3.0 0.001 0.001 19.979 19.980 multiply_cannon 2286 13.5 0.207 0.215 16.947 18.685 multiply_cannon_loop 2286 14.5 0.892 0.969 15.699 17.591 ot_mini 108 10.5 0.001 0.001 12.786 13.033 mp_waitall_1 200699 16.5 6.496 11.907 6.496 11.907 qs_ot_get_derivative 108 11.5 0.001 0.001 10.238 10.421 multiply_cannon_metrocomm3 27432 15.5 0.067 0.072 4.506 10.051 multiply_cannon_multrec 27432 15.5 1.962 4.594 6.053 8.881 rebuild_ks_matrix 119 8.3 0.000 0.000 7.779 7.941 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.778 7.941 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.892 7.040 dbcsr_mm_accdrv_process 47894 16.0 3.167 5.550 4.021 6.012 qs_ot_get_p 119 10.4 0.001 0.001 5.292 5.518 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.950 4.887 sum_up_and_integrate 119 10.3 0.024 0.027 4.708 4.713 integrate_v_rspace 119 11.3 0.002 0.003 4.684 4.692 mp_sum_l 7207 12.9 2.436 4.568 2.436 4.568 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.375 4.427 calculate_rho_elec 119 8.7 0.021 0.024 4.375 4.427 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.169 4.364 apply_single 119 13.6 0.000 0.000 3.169 4.364 init_scf_run 11 5.9 0.000 0.001 4.302 4.303 scf_env_initial_rho_setup 11 6.9 0.002 0.003 4.302 4.303 rs_pw_transfer 974 11.9 0.010 0.011 3.349 3.801 qs_ot_p2m_diag 50 11.0 0.009 0.012 3.612 3.637 density_rs2pw 119 9.7 0.004 0.004 2.658 3.161 make_m2s 4572 13.5 0.052 0.054 2.864 3.158 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.156 3.157 make_images 4572 14.5 0.200 0.235 2.776 3.070 init_scf_loop 11 6.9 0.001 0.003 2.832 2.833 multiply_cannon_sync_h2d 27432 15.5 2.142 2.820 2.142 2.820 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.688 2.690 cp_fm_redistribute_end 50 14.0 1.367 2.645 1.377 2.648 calculate_first_density_matrix 1 7.0 0.000 0.002 2.564 2.566 cp_fm_diag_elpa_base 50 14.0 1.235 2.500 1.264 2.542 ot_diis_step 108 11.5 0.011 0.011 2.486 2.487 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.375 2.468 potential_pw2rs 119 12.3 0.006 0.006 2.403 2.423 pw_transfer 1439 11.6 0.065 0.069 2.260 2.308 calculate_dm_sparse 119 9.5 0.000 0.001 2.181 2.257 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.168 2.218 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.100 2.102 grid_integrate_task_list 119 12.3 1.824 1.924 1.824 1.924 prepare_preconditioner 11 7.9 0.000 0.000 1.859 1.885 make_preconditioner 11 8.9 0.000 0.001 1.859 1.885 jit_kernel_multiply 9 16.2 0.801 1.883 0.801 1.883 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.813 1.861 make_images_data 4572 15.5 0.044 0.051 1.286 1.816 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.743 1.801 fft3d_ps 1201 14.6 0.526 0.585 1.719 1.762 wfi_extrapolate 11 7.9 0.001 0.001 1.677 1.677 fft_wrap_pw1pw2_140 487 13.2 0.202 0.211 1.590 1.635 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.125 1.608 acc_transpose_blocks 27432 15.5 0.108 0.113 1.218 1.554 mp_alltoall_d11v 2130 13.8 1.415 1.551 1.415 1.551 mp_allgather_i34 2286 14.5 0.692 1.544 0.692 1.544 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.361 1.371 grid_collocate_task_list 119 9.7 1.223 1.355 1.223 1.355 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.277 1.314 mp_sum_d 4135 12.0 0.680 1.150 0.680 1.150 rs_pw_transfer_RS2PW_140 130 11.5 0.146 0.160 0.591 1.089 mp_waitany 5720 13.7 0.573 1.075 0.573 1.075 make_images_sizes 4572 15.5 0.005 0.005 0.758 1.065 mp_alltoall_i44 4572 16.5 0.753 1.060 0.753 1.060 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.013 1.016 mp_alltoall_z22v 1201 16.6 0.912 1.004 0.912 1.004 rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.609 0.908 0.979 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.948 0.964 acc_transpose_blocks_kernels 27432 16.5 0.181 0.269 0.688 0.937 cp_fm_cholesky_invert 11 10.9 0.873 0.880 0.873 0.880 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.998000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.454545, yerr=1.724879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.203136E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 1607886. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.058 34.794 34.808 qs_mol_dyn_low 1 2.0 0.003 0.003 34.358 34.368 qs_forces 11 3.9 0.003 0.009 34.290 34.292 qs_energies 11 4.9 0.006 0.040 32.638 32.642 scf_env_do_scf 11 5.9 0.000 0.001 27.803 27.804 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.005 25.005 dbcsr_multiply_generic 2286 12.5 0.094 0.097 16.978 17.044 velocity_verlet 10 3.0 0.001 0.001 16.365 16.366 qs_scf_new_mos 108 7.5 0.001 0.001 16.029 16.053 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.028 16.053 ot_scf_mini 108 9.5 0.002 0.003 15.288 15.304 multiply_cannon 2286 13.5 0.195 0.202 13.328 14.098 multiply_cannon_loop 2286 14.5 0.630 0.662 12.477 13.286 ot_mini 108 10.5 0.001 0.001 9.227 9.238 qs_ot_get_derivative 108 11.5 0.001 0.001 7.701 7.715 multiply_cannon_multrec 18288 15.5 1.929 2.946 6.813 7.138 rebuild_ks_matrix 119 8.3 0.000 0.000 6.890 6.901 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.890 6.900 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.080 6.090 dbcsr_mm_accdrv_process 38222 16.0 3.944 5.537 4.799 5.594 sum_up_and_integrate 119 10.3 0.031 0.032 4.412 4.418 integrate_v_rspace 119 11.3 0.003 0.003 4.381 4.391 mp_waitall_1 158411 16.6 3.186 4.370 3.186 4.370 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.844 3.854 calculate_rho_elec 119 8.7 0.031 0.032 3.843 3.853 qs_ot_get_p 119 10.4 0.001 0.001 3.813 3.836 init_scf_run 11 5.9 0.000 0.001 3.586 3.586 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.585 3.586 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.956 3.582 rs_pw_transfer 974 11.9 0.009 0.010 2.818 3.062 init_scf_loop 11 6.9 0.000 0.002 2.779 2.780 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.614 2.619 density_rs2pw 119 9.7 0.004 0.004 2.324 2.585 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.490 2.535 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.057 2.372 apply_single 119 13.6 0.000 0.000 2.056 2.371 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.335 2.336 calculate_first_density_matrix 1 7.0 0.001 0.005 2.275 2.276 make_m2s 4572 13.5 0.044 0.045 2.101 2.256 jit_kernel_multiply 11 16.2 0.803 2.201 0.803 2.201 pw_transfer 1439 11.6 0.065 0.069 2.164 2.181 make_images 4572 14.5 0.190 0.202 2.016 2.170 potential_pw2rs 119 12.3 0.007 0.008 2.128 2.141 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.070 2.091 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.034 2.045 cp_fm_diag_elpa_base 50 14.0 2.004 2.018 2.032 2.043 prepare_preconditioner 11 7.9 0.000 0.000 1.942 1.944 make_preconditioner 11 8.9 0.000 0.003 1.942 1.944 grid_integrate_task_list 119 12.3 1.804 1.885 1.804 1.885 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.787 1.874 calculate_dm_sparse 119 9.5 0.000 0.001 1.832 1.842 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.744 1.745 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.703 1.709 fft_wrap_pw1pw2_140 487 13.2 0.254 0.262 1.572 1.592 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.581 1.587 fft3d_ps 1201 14.6 0.533 0.555 1.557 1.575 mp_sum_l 7207 12.9 1.171 1.541 1.171 1.541 multiply_cannon_sync_h2d 18288 15.5 1.390 1.534 1.390 1.534 ot_diis_step 108 11.5 0.011 0.012 1.503 1.503 grid_collocate_task_list 119 9.7 1.211 1.368 1.211 1.368 acc_transpose_blocks 18288 15.5 0.075 0.076 1.264 1.294 wfi_extrapolate 11 7.9 0.001 0.001 1.260 1.260 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.191 1.195 make_images_data 4572 15.5 0.044 0.048 0.956 1.153 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.817 1.022 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.973 0.976 mp_alltoall_d11v 2130 13.8 0.822 0.956 0.822 0.956 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.921 0.946 mp_alltoall_z22v 1201 16.6 0.854 0.921 0.854 0.921 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.884 0.885 mp_waitany 9880 13.7 0.579 0.854 0.579 0.854 acc_transpose_blocks_kernels 18288 16.5 0.210 0.219 0.825 0.846 cp_fm_cholesky_invert 11 10.9 0.817 0.822 0.817 0.822 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.123 0.560 0.817 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.651 0.726 mp_allgather_i34 2286 14.5 0.313 0.705 0.313 0.705 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.808000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.272727, yerr=2.092884 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 562.343936E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.071 41.735 41.736 qs_mol_dyn_low 1 2.0 0.003 0.005 41.296 41.298 qs_forces 11 3.9 0.002 0.003 41.214 41.216 qs_energies 11 4.9 0.013 0.073 39.345 39.352 scf_env_do_scf 11 5.9 0.001 0.008 33.566 33.567 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 29.276 29.277 velocity_verlet 10 3.0 0.003 0.018 21.016 21.018 dbcsr_multiply_generic 2286 12.5 0.098 0.101 19.740 19.867 qs_scf_new_mos 108 7.5 0.001 0.001 18.844 18.909 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.843 18.908 ot_scf_mini 108 9.5 0.003 0.005 17.836 17.889 multiply_cannon 2286 13.5 0.230 0.284 14.911 15.998 multiply_cannon_loop 2286 14.5 0.936 0.971 13.749 14.618 ot_mini 108 10.5 0.001 0.001 10.385 10.452 multiply_cannon_multrec 27432 15.5 2.343 3.024 8.750 9.109 qs_ot_get_derivative 108 11.5 0.001 0.001 8.499 8.557 rebuild_ks_matrix 119 8.3 0.000 0.000 7.792 7.849 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.792 7.849 dbcsr_mm_accdrv_process 47916 15.9 5.355 7.140 6.312 7.548 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.935 6.983 sum_up_and_integrate 119 10.3 0.035 0.038 4.826 4.835 integrate_v_rspace 119 11.3 0.003 0.003 4.791 4.800 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.671 4.705 calculate_rho_elec 119 8.7 0.040 0.046 4.670 4.704 qs_ot_get_p 119 10.4 0.001 0.001 4.625 4.700 init_scf_loop 11 6.9 0.001 0.004 4.254 4.255 init_scf_run 11 5.9 0.000 0.001 4.193 4.194 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.193 4.194 mp_waitall_1 137007 16.6 3.149 3.978 3.149 3.978 rs_pw_transfer 974 11.9 0.009 0.010 3.534 3.720 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.123 3.583 prepare_preconditioner 11 7.9 0.000 0.000 3.255 3.263 make_preconditioner 11 8.9 0.000 0.001 3.255 3.263 make_m2s 4572 13.5 0.054 0.056 3.144 3.237 density_rs2pw 119 9.7 0.004 0.006 3.017 3.186 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.839 3.176 make_images 4572 14.5 0.271 0.331 3.036 3.134 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.978 2.988 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.151 2.653 apply_single 119 13.6 0.000 0.000 2.151 2.653 pw_transfer 1439 11.6 0.066 0.070 2.596 2.627 cp_dbcsr_syevd 50 12.0 0.003 0.005 2.599 2.601 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.503 2.538 potential_pw2rs 119 12.3 0.009 0.010 2.490 2.503 calculate_first_density_matrix 1 7.0 0.001 0.002 2.454 2.455 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.284 2.314 calculate_dm_sparse 119 9.5 0.000 0.001 2.199 2.243 cp_fm_diag_elpa 50 13.0 0.000 0.001 2.185 2.195 cp_fm_diag_elpa_base 50 14.0 2.136 2.156 2.180 2.190 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.997 2.000 jit_kernel_multiply 10 15.8 0.897 1.986 0.897 1.986 fft3d_ps 1201 14.6 0.562 0.609 1.940 1.970 mp_sum_l 7207 12.9 1.302 1.967 1.302 1.967 fft_wrap_pw1pw2_140 487 13.2 0.289 0.301 1.881 1.917 grid_integrate_task_list 119 12.3 1.815 1.879 1.815 1.879 ot_diis_step 108 11.5 0.012 0.013 1.837 1.838 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.810 1.761 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.699 1.711 wfi_extrapolate 11 7.9 0.001 0.001 1.661 1.661 make_images_data 4572 15.5 0.045 0.049 1.371 1.575 acc_transpose_blocks 27432 15.5 0.112 0.116 1.490 1.506 hybrid_alltoall_any 4725 16.4 0.062 0.150 1.163 1.398 dbcsr_complete_redistribute 329 12.2 0.132 0.179 1.061 1.343 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.330 1.338 grid_collocate_task_list 119 9.7 1.220 1.337 1.220 1.337 mp_alltoall_z22v 1201 16.6 1.261 1.286 1.261 1.286 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.220 1.234 cp_fm_upper_to_full 72 14.2 0.861 1.221 0.861 1.221 mp_alltoall_d11v 2130 13.8 1.103 1.216 1.103 1.216 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.135 1.138 cp_fm_cholesky_invert 11 10.9 1.109 1.113 1.109 1.113 make_images_sizes 4572 15.5 0.005 0.005 0.753 1.085 mp_alltoall_i44 4572 16.5 0.748 1.080 0.748 1.080 multiply_cannon_sync_h2d 27432 15.5 0.954 1.029 0.954 1.029 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.722 0.998 mp_sendrecv_dv 8211 12.7 0.972 0.992 0.972 0.992 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.950 0.957 acc_transpose_blocks_kernels 27432 16.5 0.269 0.275 0.864 0.875 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.871 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=41.736000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.090909, yerr=4.541817 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 609.894400E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.063 31.144 31.159 qs_mol_dyn_low 1 2.0 0.003 0.003 30.829 30.842 qs_forces 11 3.9 0.007 0.008 30.755 30.755 qs_energies 11 4.9 0.001 0.001 28.971 28.974 scf_env_do_scf 11 5.9 0.000 0.001 23.937 23.937 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 21.106 21.107 velocity_verlet 10 3.0 0.001 0.001 15.734 15.737 dbcsr_multiply_generic 2286 12.5 0.091 0.096 12.997 13.097 qs_scf_new_mos 108 7.5 0.001 0.001 12.337 12.364 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.336 12.364 ot_scf_mini 108 9.5 0.002 0.002 11.619 11.645 multiply_cannon 2286 13.5 0.229 0.234 9.976 10.487 multiply_cannon_loop 2286 14.5 0.329 0.340 8.968 9.167 rebuild_ks_matrix 119 8.3 0.000 0.000 6.446 6.474 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.446 6.473 ot_mini 108 10.5 0.001 0.001 6.284 6.316 multiply_cannon_multrec 9144 15.5 1.657 1.907 5.864 6.101 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.758 5.784 qs_ot_get_derivative 108 11.5 0.001 0.001 4.903 4.927 dbcsr_mm_accdrv_process 12550 15.8 3.336 4.138 4.105 4.200 sum_up_and_integrate 119 10.3 0.037 0.041 4.014 4.019 integrate_v_rspace 119 11.3 0.003 0.004 3.976 3.982 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.963 3.972 calculate_rho_elec 119 8.7 0.060 0.061 3.962 3.972 init_scf_run 11 5.9 0.000 0.001 3.538 3.538 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.538 3.538 qs_ot_get_p 119 10.4 0.001 0.001 3.434 3.462 init_scf_loop 11 6.9 0.000 0.000 2.808 2.810 mp_waitall_1 115863 16.7 2.011 2.644 2.011 2.644 density_rs2pw 119 9.7 0.004 0.004 2.237 2.383 pw_transfer 1439 11.6 0.066 0.070 2.360 2.372 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.312 2.314 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.266 2.279 calculate_first_density_matrix 1 7.0 0.000 0.000 2.245 2.245 rs_pw_transfer 974 11.9 0.008 0.008 2.114 2.245 make_m2s 4572 13.5 0.034 0.035 2.083 2.208 make_images 4572 14.5 0.267 0.302 1.994 2.119 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.076 2.076 prepare_preconditioner 11 7.9 0.000 0.000 1.996 1.999 make_preconditioner 11 8.9 0.000 0.000 1.996 1.999 grid_integrate_task_list 119 12.3 1.859 1.974 1.859 1.974 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.876 1.909 fft_wrap_pw1pw2_140 487 13.2 0.366 0.375 1.782 1.794 calculate_dm_sparse 119 9.5 0.000 0.000 1.771 1.787 jit_kernel_multiply 10 15.5 0.731 1.787 0.731 1.787 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.725 1.733 cp_fm_diag_elpa_base 50 14.0 1.696 1.716 1.723 1.732 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.715 1.726 potential_pw2rs 119 12.3 0.010 0.011 1.666 1.673 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.630 1.631 fft3d_ps 1201 14.6 0.565 0.580 1.596 1.607 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.434 1.449 grid_collocate_task_list 119 9.7 1.282 1.402 1.282 1.402 ot_diis_step 108 11.5 0.013 0.013 1.362 1.362 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.325 1.337 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.258 1.259 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.219 1.249 apply_single 119 13.6 0.000 0.000 1.219 1.249 wfi_extrapolate 11 7.9 0.001 0.001 1.241 1.241 make_images_data 4572 15.5 0.038 0.043 1.027 1.227 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.967 1.210 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.157 1.162 mp_alltoall_d11v 2130 13.8 0.958 1.094 0.958 1.094 cp_fm_cholesky_invert 11 10.9 1.028 1.032 1.028 1.032 acc_transpose_blocks 9144 15.5 0.037 0.038 0.941 0.973 mp_alltoall_z22v 1201 16.6 0.904 0.939 0.904 0.939 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.919 mp_allgather_i34 2286 14.5 0.327 0.855 0.327 0.855 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.374 0.853 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.815 0.818 multiply_cannon_sync_h2d 9144 15.5 0.718 0.796 0.718 0.796 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.785 0.794 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.711 0.763 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.702 0.738 mp_sum_l 7207 12.9 0.530 0.696 0.530 0.696 dbcsr_complete_redistribute 329 12.2 0.160 0.168 0.628 0.669 mp_waitany 5200 13.7 0.512 0.658 0.512 0.658 rs_pw_transfer_RS2PW_140 130 11.5 0.129 0.135 0.501 0.633 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.159000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.454545, yerr=4.271760 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 755.884032E+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 0.018 0.046 43.384 43.391 qs_mol_dyn_low 1 2.0 0.003 0.003 43.123 43.130 qs_forces 11 3.9 0.002 0.004 43.057 43.058 qs_energies 11 4.9 0.001 0.001 41.018 41.022 scf_env_do_scf 11 5.9 0.001 0.001 35.104 35.104 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.903 26.904 velocity_verlet 10 3.0 0.001 0.001 24.395 24.400 dbcsr_multiply_generic 2286 12.5 0.100 0.103 18.029 18.227 qs_scf_new_mos 108 7.5 0.001 0.001 16.727 16.824 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.726 16.824 ot_scf_mini 108 9.5 0.002 0.002 15.607 15.708 multiply_cannon 2286 13.5 0.305 0.312 13.873 14.861 multiply_cannon_loop 2286 14.5 0.344 0.350 12.552 13.541 ot_mini 108 10.5 0.001 0.001 9.132 9.256 multiply_cannon_multrec 9144 15.5 3.359 4.859 8.547 8.649 init_scf_loop 11 6.9 0.000 0.000 8.170 8.170 rebuild_ks_matrix 119 8.3 0.000 0.000 7.558 7.708 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.557 7.708 prepare_preconditioner 11 7.9 0.000 0.000 7.166 7.181 make_preconditioner 11 8.9 0.000 0.000 7.166 7.180 qs_ot_get_derivative 108 11.5 0.001 0.001 7.055 7.160 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.680 7.057 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.821 6.958 dbcsr_mm_accdrv_process 12550 15.8 4.113 5.780 5.063 6.370 cp_fm_upper_to_full 72 14.2 3.204 4.633 3.204 4.633 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.470 4.476 calculate_rho_elec 119 8.7 0.118 0.121 4.470 4.475 sum_up_and_integrate 119 10.3 0.064 0.066 4.202 4.209 integrate_v_rspace 119 11.3 0.003 0.004 4.138 4.144 mp_waitall_1 94719 16.7 2.812 3.869 2.812 3.869 init_scf_run 11 5.9 0.000 0.001 3.842 3.842 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.841 3.842 qs_ot_get_p 119 10.4 0.001 0.001 3.625 3.779 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.590 2.980 dbcsr_complete_redistribute 329 12.2 0.287 0.294 2.070 2.929 pw_transfer 1439 11.6 0.069 0.069 2.867 2.872 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.768 2.773 make_m2s 4572 13.5 0.038 0.039 2.504 2.702 make_images 4572 14.5 0.354 0.384 2.383 2.580 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.720 2.579 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.192 2.491 apply_single 119 13.6 0.000 0.000 2.192 2.491 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.555 2.483 density_rs2pw 119 9.7 0.004 0.004 2.369 2.395 mp_alltoall_i22 627 13.8 1.531 2.369 1.531 2.369 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.482 2.332 fft_wrap_pw1pw2_140 487 13.2 0.618 0.622 2.296 2.302 calculate_first_density_matrix 1 7.0 0.000 0.000 2.301 2.302 calculate_dm_sparse 119 9.5 0.000 0.000 2.227 2.243 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.226 2.228 grid_integrate_task_list 119 12.3 2.065 2.083 2.065 2.083 ot_diis_step 108 11.5 0.014 0.014 2.044 2.044 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.970 1.971 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.936 1.937 mp_sum_l 7207 12.9 1.118 1.905 1.118 1.905 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.806 1.857 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.790 1.791 fft3d_ps 1201 14.6 0.598 0.609 1.782 1.788 jit_kernel_multiply 10 15.6 0.923 1.774 0.923 1.774 rs_pw_transfer 974 11.9 0.009 0.009 1.646 1.672 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.635 1.659 cp_fm_cholesky_invert 11 10.9 1.615 1.618 1.615 1.618 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.599 1.599 cp_fm_diag_elpa_base 50 14.0 1.449 1.503 1.597 1.597 potential_pw2rs 119 12.3 0.014 0.015 1.539 1.542 grid_collocate_task_list 119 9.7 1.495 1.526 1.495 1.526 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.260 1.523 make_images_data 4572 15.5 0.043 0.046 1.222 1.492 wfi_extrapolate 11 7.9 0.001 0.001 1.473 1.473 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.260 1.270 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.212 1.239 mp_alltoall_d11v 2130 13.8 1.192 1.202 1.192 1.202 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.124 1.143 mp_alltoall_z22v 1201 16.6 1.048 1.072 1.048 1.072 multiply_cannon_sync_h2d 9144 15.5 1.046 1.049 1.046 1.049 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.989 1.023 qs_create_task_list 11 7.9 0.010 0.025 0.960 0.973 generate_qs_task_list 11 8.9 0.368 0.388 0.949 0.972 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.951 0.965 acc_transpose_blocks 9144 15.5 0.038 0.038 0.909 0.914 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.391000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=701.727273, yerr=17.389082 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 503.324672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 505946. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.068 85.260 85.262 qs_mol_dyn_low 1 2.0 0.003 0.005 84.915 84.929 qs_forces 11 3.9 0.003 0.004 84.827 84.828 qs_energies 11 4.9 0.001 0.001 81.803 81.830 scf_env_do_scf 11 5.9 0.000 0.001 72.445 72.447 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.279 66.281 dbcsr_multiply_generic 2055 12.4 0.115 0.136 51.122 51.446 qs_scf_new_mos 99 7.5 0.000 0.001 48.060 48.177 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.059 48.176 ot_scf_mini 99 9.5 0.002 0.002 45.709 45.834 velocity_verlet 10 3.0 0.003 0.014 44.346 44.346 multiply_cannon 2055 13.4 0.184 0.190 42.180 43.210 multiply_cannon_loop 2055 14.4 1.493 1.530 41.111 41.981 ot_mini 99 10.5 0.001 0.001 26.732 26.843 qs_ot_get_derivative 99 11.5 0.001 0.001 19.941 20.030 multiply_cannon_multrec 49320 15.4 12.449 13.182 17.290 18.031 rebuild_ks_matrix 110 8.3 0.000 0.000 15.295 15.440 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 15.294 15.440 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.366 13.485 mp_waitall_1 220248 16.4 11.050 11.837 11.050 11.837 multiply_cannon_sync_h2d 49320 15.4 10.301 10.886 10.301 10.886 qs_ot_get_p 110 10.4 0.001 0.001 10.539 10.658 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.480 8.009 sum_up_and_integrate 110 10.3 0.036 0.043 7.679 7.700 integrate_v_rspace 110 11.3 0.003 0.004 7.644 7.672 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.213 7.663 apply_single 110 13.6 0.000 0.001 7.212 7.663 multiply_cannon_metrocomm3 49320 15.4 0.079 0.081 6.364 7.492 qs_ot_p2m_diag 48 11.0 0.012 0.019 7.247 7.275 init_scf_run 11 5.9 0.000 0.001 7.207 7.207 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.207 7.207 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.025 7.150 calculate_rho_elec 110 8.6 0.021 0.026 7.025 7.149 ot_diis_step 99 11.5 0.006 0.006 6.588 6.588 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.350 6.351 init_scf_loop 11 6.9 0.000 0.000 6.135 6.138 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.715 5.745 cp_fm_diag_elpa_base 48 14.0 5.700 5.729 5.713 5.743 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.665 5.727 mp_sum_l 6514 12.8 4.187 5.101 4.187 5.101 dbcsr_mm_accdrv_process 87628 16.1 1.887 1.972 4.717 4.997 rs_pw_transfer 902 11.9 0.011 0.013 4.143 4.679 make_m2s 4110 13.4 0.061 0.066 4.312 4.396 make_images 4110 14.4 0.178 0.193 4.216 4.301 density_rs2pw 110 9.6 0.005 0.006 3.788 4.212 wfi_extrapolate 11 7.9 0.001 0.001 4.211 4.211 prepare_preconditioner 11 7.9 0.000 0.000 3.818 3.843 make_preconditioner 11 8.9 0.000 0.001 3.817 3.843 calculate_dm_sparse 110 9.5 0.001 0.001 3.726 3.833 pw_transfer 1331 11.6 0.056 0.063 3.681 3.783 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.704 3.708 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.592 3.696 multiply_cannon_metrocomm1 49320 15.4 0.060 0.062 2.489 3.691 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.580 3.628 grid_integrate_task_list 110 12.3 3.248 3.399 3.248 3.399 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 3.301 3.345 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.176 3.229 potential_pw2rs 110 12.3 0.006 0.007 3.121 3.162 fft_wrap_pw1pw2_140 451 13.1 0.450 0.497 2.962 3.071 calculate_first_density_matrix 1 7.0 0.000 0.000 2.889 2.894 fft3d_ps 1111 14.6 0.796 0.883 2.789 2.854 mp_alltoall_d11v 2046 13.8 2.298 2.756 2.298 2.756 jit_kernel_multiply 13 15.9 2.556 2.576 2.556 2.576 mp_waitany 14300 13.8 1.925 2.451 1.925 2.451 grid_collocate_task_list 110 9.6 2.080 2.282 2.080 2.282 acc_transpose_blocks 49320 15.4 0.208 0.218 2.071 2.143 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.059 2.086 make_images_data 4110 15.4 0.042 0.045 1.920 2.076 cp_fm_cholesky_invert 11 10.9 2.065 2.069 2.065 2.069 mp_sum_d 3889 11.9 1.467 2.068 1.467 2.068 hybrid_alltoall_any 4261 16.3 0.082 0.476 1.667 1.920 mp_alltoall_z22v 1111 16.6 1.669 1.832 1.669 1.832 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.262000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.181818, yerr=2.917601 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 587.431936E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2931961. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.055 0.159 77.459 77.480 qs_mol_dyn_low 1 2.0 0.003 0.004 76.985 76.998 qs_forces 11 3.9 0.004 0.004 76.860 76.861 qs_energies 11 4.9 0.009 0.035 73.320 73.333 scf_env_do_scf 11 5.9 0.001 0.002 63.840 63.843 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 54.384 54.385 velocity_verlet 10 3.0 0.002 0.007 40.517 40.519 dbcsr_multiply_generic 2055 12.4 0.116 0.124 39.304 39.623 qs_scf_new_mos 99 7.5 0.001 0.001 36.042 36.154 qs_scf_loop_do_ot 99 8.5 0.001 0.001 36.041 36.154 ot_scf_mini 99 9.5 0.003 0.004 34.291 34.394 multiply_cannon 2055 13.4 0.221 0.244 31.362 33.098 multiply_cannon_loop 2055 14.4 0.921 0.942 29.794 31.035 ot_mini 99 10.5 0.001 0.001 19.306 19.415 multiply_cannon_multrec 24660 15.4 7.595 9.317 13.819 15.309 rebuild_ks_matrix 110 8.3 0.000 0.000 15.065 15.181 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 15.065 15.180 qs_ot_get_derivative 99 11.5 0.001 0.001 13.437 13.541 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.255 13.353 mp_waitall_1 176588 16.5 8.774 11.387 8.774 11.387 init_scf_loop 11 6.9 0.001 0.006 9.403 9.404 multiply_cannon_metrocomm3 24660 15.4 0.067 0.070 5.251 8.503 qs_ot_get_p 110 10.4 0.001 0.001 8.098 8.237 multiply_cannon_sync_h2d 24660 15.4 6.980 7.952 6.980 7.952 sum_up_and_integrate 110 10.3 0.052 0.059 7.691 7.702 integrate_v_rspace 110 11.3 0.003 0.003 7.639 7.653 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.375 7.386 calculate_rho_elec 110 8.6 0.040 0.048 7.374 7.386 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.513 7.249 apply_single 110 13.6 0.000 0.001 6.513 7.249 prepare_preconditioner 11 7.9 0.000 0.001 7.172 7.193 make_preconditioner 11 8.9 0.001 0.002 7.172 7.193 make_full_inverse_cholesky 11 9.9 0.000 0.001 6.673 6.884 init_scf_run 11 5.9 0.000 0.002 6.806 6.806 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.805 6.806 dbcsr_mm_accdrv_process 52282 16.1 4.671 5.561 6.066 6.345 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.899 5.924 ot_diis_step 99 11.5 0.010 0.011 5.796 5.796 make_m2s 4110 13.4 0.057 0.059 5.229 5.774 make_images 4110 14.4 0.398 0.442 5.119 5.661 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.948 5.639 cp_dbcsr_syevd 48 12.0 0.003 0.005 5.414 5.414 density_rs2pw 110 9.6 0.005 0.006 4.444 4.925 rs_pw_transfer 902 11.9 0.012 0.013 4.318 4.886 pw_transfer 1331 11.6 0.067 0.075 4.517 4.688 cp_fm_diag_elpa 48 13.0 0.000 0.001 4.644 4.658 cp_fm_diag_elpa_base 48 14.0 4.580 4.602 4.640 4.653 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.409 4.579 wfi_extrapolate 11 7.9 0.001 0.001 4.003 4.003 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.658 3.715 fft3d_ps 1111 14.6 1.111 1.338 3.382 3.566 fft_wrap_pw1pw2_140 451 13.1 0.519 0.537 3.333 3.508 cp_fm_cholesky_invert 11 10.9 3.458 3.466 3.458 3.466 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.458 3.463 make_images_data 4110 15.4 0.046 0.050 2.856 3.439 grid_integrate_task_list 110 12.3 3.130 3.409 3.130 3.409 potential_pw2rs 110 12.3 0.008 0.009 3.360 3.398 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.478 3.335 calculate_dm_sparse 110 9.5 0.001 0.001 3.089 3.122 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.046 3.079 mp_sum_l 6514 12.8 2.122 2.755 2.122 2.755 mp_alltoall_d11v 2046 13.8 2.194 2.754 2.194 2.754 calculate_first_density_matrix 1 7.0 0.000 0.003 2.686 2.689 grid_collocate_task_list 110 9.6 2.055 2.487 2.055 2.487 jit_kernel_multiply 11 16.3 1.045 2.167 1.045 2.167 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.091 2.125 mp_alltoall_z22v 1111 16.6 1.959 2.076 1.959 2.076 mp_allgather_i34 2055 14.4 0.895 2.066 0.895 2.066 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.973 1.987 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.980 1.981 cp_fm_cholesky_decompose 22 10.9 1.914 1.920 1.914 1.920 mp_waitany 10164 13.8 1.449 1.914 1.449 1.914 dbcsr_complete_redistribute 325 12.2 0.237 0.295 1.454 1.751 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.802 1.748 mp_irecv_dv 57340 16.2 0.678 1.627 0.678 1.627 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.600 1.616 rs_gather_matrices 110 12.3 0.194 0.217 1.069 1.598 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.219 1.090 1.596 acc_transpose_blocks 24660 15.4 0.110 0.114 1.540 1.562 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=77.480000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.727273, yerr=6.016506 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 659.034112E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.075 74.092 74.102 qs_mol_dyn_low 1 2.0 0.003 0.003 73.589 73.603 qs_forces 11 3.9 0.003 0.003 73.512 73.513 qs_energies 11 4.9 0.001 0.001 70.051 70.058 scf_env_do_scf 11 5.9 0.000 0.001 61.071 61.071 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 49.464 49.464 velocity_verlet 10 3.0 0.001 0.001 40.106 40.108 dbcsr_multiply_generic 2055 12.4 0.109 0.114 33.220 33.771 qs_scf_new_mos 99 7.5 0.001 0.001 32.190 32.297 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.189 32.296 ot_scf_mini 99 9.5 0.002 0.002 30.738 30.872 multiply_cannon 2055 13.4 0.211 0.221 24.619 26.840 multiply_cannon_loop 2055 14.4 0.618 0.634 22.890 24.662 ot_mini 99 10.5 0.001 0.001 16.759 16.915 rebuild_ks_matrix 110 8.3 0.000 0.000 13.801 14.008 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.801 14.008 mp_waitall_1 139946 16.5 10.385 13.885 10.385 13.885 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.151 12.335 qs_ot_get_derivative 99 11.5 0.001 0.001 11.764 11.890 init_scf_loop 11 6.9 0.000 0.000 11.541 11.542 multiply_cannon_multrec 16440 15.4 3.562 4.623 9.500 10.429 multiply_cannon_metrocomm3 16440 15.4 0.042 0.046 6.413 9.866 prepare_preconditioner 11 7.9 0.000 0.000 9.595 9.616 make_preconditioner 11 8.9 0.000 0.000 9.595 9.616 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.847 9.216 qs_ot_get_p 110 10.4 0.001 0.001 8.384 8.608 sum_up_and_integrate 110 10.3 0.059 0.060 7.600 7.615 integrate_v_rspace 110 11.3 0.003 0.003 7.540 7.555 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.131 7.150 calculate_rho_elec 110 8.6 0.059 0.059 7.130 7.150 init_scf_run 11 5.9 0.000 0.002 6.361 6.361 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.361 6.361 qs_ot_p2m_diag 48 11.0 0.042 0.044 6.083 6.092 make_m2s 4110 13.4 0.050 0.052 5.462 6.081 make_images 4110 14.4 0.390 0.508 5.346 5.966 dbcsr_mm_accdrv_process 34862 16.1 4.760 5.484 5.806 5.953 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.428 5.919 apply_single 110 13.6 0.000 0.000 5.428 5.919 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.626 5.627 density_rs2pw 110 9.6 0.005 0.005 4.156 5.345 rs_pw_transfer 902 11.9 0.010 0.011 4.076 5.272 ot_diis_step 99 11.5 0.011 0.011 4.890 4.890 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.816 4.826 cp_fm_diag_elpa_base 48 14.0 4.734 4.765 4.814 4.824 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.938 4.613 cp_fm_cholesky_invert 11 10.9 4.429 4.442 4.429 4.442 pw_transfer 1331 11.6 0.066 0.076 4.278 4.306 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.171 4.202 multiply_cannon_sync_h2d 16440 15.4 3.548 4.099 3.548 4.099 make_images_data 4110 15.4 0.043 0.047 3.175 3.928 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.763 3.764 wfi_extrapolate 11 7.9 0.001 0.001 3.574 3.574 mp_sum_l 6514 12.8 2.559 3.393 2.559 3.393 grid_integrate_task_list 110 12.3 3.154 3.378 3.154 3.378 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.311 3.376 fft_wrap_pw1pw2_140 451 13.1 0.636 0.646 3.291 3.323 potential_pw2rs 110 12.3 0.011 0.011 3.191 3.208 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.130 3.132 fft3d_ps 1111 14.6 1.094 1.105 2.993 3.018 calculate_dm_sparse 110 9.5 0.001 0.001 2.877 2.915 mp_waitany 17072 13.8 1.520 2.773 1.520 2.773 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.709 2.771 calculate_first_density_matrix 1 7.0 0.000 0.000 2.681 2.682 mp_alltoall_d11v 2046 13.8 2.321 2.676 2.321 2.676 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.942 2.615 cp_fm_cholesky_decompose 22 10.9 2.549 2.564 2.549 2.564 mp_irecv_dv 48980 15.7 0.870 2.488 0.870 2.488 grid_collocate_task_list 110 9.6 2.077 2.446 2.077 2.446 mp_allgather_i34 2055 14.4 1.052 2.435 1.052 2.435 dbcsr_complete_redistribute 325 12.2 0.308 0.335 1.775 2.270 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.182 1.001 2.184 qs_energies_init_hamiltonians 11 5.9 0.004 0.015 2.037 2.039 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.849 1.873 cp_fm_upper_to_full 70 14.2 1.442 1.848 1.442 1.848 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.740 1.772 mp_alltoall_z22v 1111 16.6 1.690 1.719 1.690 1.719 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.643 1.662 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.165 1.656 jit_kernel_multiply 8 16.5 0.657 1.599 0.657 1.599 make_images_sizes 4110 15.4 0.005 0.005 0.913 1.505 mp_alltoall_i44 4110 16.4 0.908 1.500 0.908 1.500 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.372 1.494 rs_gather_matrices 110 12.3 0.234 0.260 1.114 1.488 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=74.102000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.818182, yerr=7.696731 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 723.664896E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.100 0.187 68.615 68.647 qs_mol_dyn_low 1 2.0 0.003 0.004 68.103 68.140 qs_forces 11 3.9 0.003 0.003 68.005 68.007 qs_energies 11 4.9 0.025 0.061 64.499 64.516 scf_env_do_scf 11 5.9 0.001 0.002 55.825 55.828 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 43.515 43.517 velocity_verlet 10 3.0 0.002 0.008 38.420 38.422 dbcsr_multiply_generic 2055 12.4 0.113 0.119 29.876 30.109 qs_scf_new_mos 99 7.5 0.001 0.001 27.757 27.858 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.756 27.857 ot_scf_mini 99 9.5 0.003 0.004 26.116 26.222 multiply_cannon 2055 13.4 0.243 0.258 22.618 23.646 multiply_cannon_loop 2055 14.4 0.882 0.908 21.027 21.607 ot_mini 99 10.5 0.001 0.001 14.362 14.493 multiply_cannon_multrec 24660 15.4 4.201 6.710 12.668 13.814 rebuild_ks_matrix 110 8.3 0.000 0.000 12.671 12.772 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.671 12.772 init_scf_loop 11 6.9 0.003 0.008 12.261 12.262 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.200 11.289 prepare_preconditioner 11 7.9 0.000 0.000 10.418 10.434 make_preconditioner 11 8.9 0.001 0.003 10.418 10.434 qs_ot_get_derivative 99 11.5 0.001 0.001 10.199 10.309 make_full_inverse_cholesky 11 9.9 0.000 0.001 8.616 10.087 dbcsr_mm_accdrv_process 52304 16.0 6.731 8.129 8.320 9.213 sum_up_and_integrate 110 10.3 0.068 0.071 6.894 6.906 integrate_v_rspace 110 11.3 0.003 0.003 6.826 6.841 qs_ot_get_p 110 10.4 0.001 0.001 6.676 6.818 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.542 6.550 calculate_rho_elec 110 8.6 0.078 0.081 6.542 6.549 mp_waitall_1 121746 16.5 4.503 6.482 4.503 6.482 make_m2s 4110 13.4 0.060 0.063 5.581 6.049 make_images 4110 14.4 0.576 0.692 5.440 5.903 init_scf_run 11 5.9 0.000 0.001 5.727 5.728 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.727 5.728 cp_fm_upper_to_full 70 14.2 3.379 4.901 3.379 4.901 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.741 4.755 cp_dbcsr_syevd 48 12.0 0.003 0.005 4.245 4.245 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.021 4.126 apply_single 110 13.6 0.000 0.000 4.021 4.126 ot_diis_step 99 11.5 0.011 0.011 4.124 4.124 pw_transfer 1331 11.6 0.066 0.077 4.048 4.089 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.941 3.986 dbcsr_complete_redistribute 325 12.2 0.408 0.442 2.786 3.947 density_rs2pw 110 9.6 0.005 0.007 3.407 3.916 cp_fm_diag_elpa 48 13.0 0.000 0.001 3.618 3.628 cp_fm_diag_elpa_base 48 14.0 3.456 3.520 3.613 3.623 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.426 3.472 grid_integrate_task_list 110 12.3 3.255 3.466 3.255 3.466 fft_wrap_pw1pw2_140 451 13.1 0.672 0.695 3.300 3.346 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.200 3.343 rs_pw_transfer 902 11.9 0.010 0.011 2.800 3.333 multiply_cannon_sync_h2d 24660 15.4 3.171 3.302 3.171 3.302 hybrid_alltoall_any 4261 16.3 0.120 0.459 2.430 3.292 make_images_data 4110 15.4 0.046 0.050 2.794 3.281 multiply_cannon_metrocomm3 24660 15.4 0.036 0.036 1.434 3.253 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.121 3.183 wfi_extrapolate 11 7.9 0.001 0.001 3.136 3.136 cp_fm_cholesky_invert 11 10.9 2.999 3.007 2.999 3.007 calculate_dm_sparse 110 9.5 0.001 0.001 2.958 2.987 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.792 2.921 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.858 2.861 mp_alltoall_i22 605 13.7 1.691 2.854 1.691 2.854 fft3d_ps 1111 14.6 1.086 1.114 2.698 2.718 mp_alltoall_d11v 2046 13.8 1.985 2.540 1.985 2.540 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.456 2.498 potential_pw2rs 110 12.3 0.013 0.013 2.468 2.480 calculate_first_density_matrix 1 7.0 0.001 0.003 2.456 2.459 grid_collocate_task_list 110 9.6 2.182 2.440 2.182 2.440 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.299 2.302 jit_kernel_multiply 12 15.8 1.258 2.252 1.258 2.252 cp_fm_cholesky_decompose 22 10.9 1.834 1.898 1.834 1.898 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.731 1.766 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.719 1.730 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.603 1.726 mp_sum_l 6514 12.8 1.049 1.646 1.049 1.646 mp_waitany 13376 13.8 1.134 1.645 1.134 1.645 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.564 1.579 mp_allgather_i34 2055 14.4 0.689 1.560 0.689 1.560 multiply_cannon_metrocomm4 20550 15.4 0.061 0.064 0.865 1.546 acc_transpose_blocks 24660 15.4 0.107 0.109 1.512 1.541 rs_gather_matrices 110 12.3 0.267 0.295 1.018 1.520 mp_alltoall_z22v 1111 16.6 1.397 1.468 1.397 1.468 mp_irecv_dv 62702 16.1 0.760 1.461 0.760 1.461 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=68.647000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=686.181818, yerr=6.293116 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 832.901120E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.056 58.238 58.253 qs_mol_dyn_low 1 2.0 0.003 0.003 57.947 57.954 qs_forces 11 3.9 0.003 0.003 57.863 57.863 qs_energies 11 4.9 0.001 0.001 54.114 54.119 scf_env_do_scf 11 5.9 0.000 0.001 45.489 45.490 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 37.215 37.216 velocity_verlet 10 3.0 0.001 0.001 32.469 32.472 dbcsr_multiply_generic 2055 12.4 0.104 0.108 23.443 23.630 qs_scf_new_mos 99 7.5 0.001 0.001 21.524 21.564 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.524 21.563 ot_scf_mini 99 9.5 0.002 0.002 20.249 20.271 multiply_cannon 2055 13.4 0.242 0.266 17.608 19.188 multiply_cannon_loop 2055 14.4 0.320 0.333 16.236 16.658 rebuild_ks_matrix 110 8.3 0.000 0.000 12.273 12.311 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.273 12.311 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.893 10.929 ot_mini 99 10.5 0.001 0.001 10.662 10.675 multiply_cannon_multrec 8220 15.4 3.206 4.387 7.626 8.598 init_scf_loop 11 6.9 0.000 0.000 8.225 8.226 mp_waitall_1 103326 16.6 6.424 7.964 6.424 7.964 qs_ot_get_derivative 99 11.5 0.001 0.001 6.870 6.890 sum_up_and_integrate 110 10.3 0.079 0.081 6.776 6.795 integrate_v_rspace 110 11.3 0.003 0.003 6.697 6.716 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.630 6.643 calculate_rho_elec 110 8.6 0.114 0.115 6.630 6.643 prepare_preconditioner 11 7.9 0.000 0.000 6.536 6.541 make_preconditioner 11 8.9 0.000 0.000 6.536 6.541 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.094 6.175 qs_ot_get_p 110 10.4 0.001 0.001 5.598 5.616 init_scf_run 11 5.9 0.000 0.002 5.409 5.410 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.409 5.409 dbcsr_mm_accdrv_process 17442 15.9 3.010 4.141 4.291 5.223 make_m2s 4110 13.4 0.038 0.040 4.490 4.767 make_images 4110 14.4 0.639 0.694 4.361 4.637 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.968 4.263 pw_transfer 1331 11.6 0.067 0.073 4.212 4.225 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.104 4.121 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.078 4.082 ot_diis_step 99 11.5 0.012 0.012 3.767 3.767 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.754 3.754 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.681 3.708 apply_single 110 13.6 0.000 0.000 3.681 3.708 density_rs2pw 110 9.6 0.004 0.005 3.321 3.696 grid_integrate_task_list 110 12.3 3.349 3.556 3.349 3.556 fft_wrap_pw1pw2_140 451 13.1 0.835 0.847 3.497 3.523 cp_fm_cholesky_invert 11 10.9 3.189 3.193 3.189 3.193 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.181 3.188 cp_fm_diag_elpa_base 48 14.0 3.117 3.150 3.178 3.186 make_images_data 4110 15.4 0.038 0.043 2.588 3.059 multiply_cannon_sync_h2d 8220 15.4 2.919 3.020 2.919 3.020 hybrid_alltoall_any 4261 16.3 0.201 0.863 2.482 2.923 rs_pw_transfer 902 11.9 0.010 0.010 2.457 2.874 wfi_extrapolate 11 7.9 0.001 0.001 2.836 2.836 calculate_dm_sparse 110 9.5 0.001 0.001 2.692 2.730 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.694 2.694 fft3d_ps 1111 14.6 1.137 1.170 2.646 2.659 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.592 2.594 grid_collocate_task_list 110 9.6 2.279 2.539 2.279 2.539 calculate_first_density_matrix 1 7.0 0.000 0.000 2.474 2.475 potential_pw2rs 110 12.3 0.016 0.016 2.264 2.273 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.230 2.249 mp_alltoall_d11v 2046 13.8 1.831 2.154 1.831 2.154 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.985 1.997 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.775 1.989 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.937 1.953 cp_fm_cholesky_decompose 22 10.9 1.860 1.881 1.860 1.881 mp_allgather_i34 2055 14.4 0.557 1.722 0.557 1.722 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.714 1.717 dbcsr_complete_redistribute 325 12.2 0.557 0.584 1.545 1.655 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.529 1.651 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.633 1.643 jit_kernel_multiply 8 15.7 0.975 1.622 0.975 1.622 mp_waitany 9240 13.8 1.176 1.560 1.176 1.560 qs_create_task_list 11 7.9 0.000 0.001 1.225 1.332 generate_qs_task_list 11 8.9 0.374 0.442 1.225 1.331 rs_gather_matrices 110 12.3 0.326 0.363 0.988 1.313 mp_alltoall_z22v 1111 16.6 1.275 1.306 1.275 1.306 rs_pw_transfer_RS2PW_140 121 11.5 0.166 0.219 0.878 1.289 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.203 1.227 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 0.934 1.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.253000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=782.818182, yerr=11.392327 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 1.367708E+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 0.026 0.076 89.237 89.253 qs_mol_dyn_low 1 2.0 0.003 0.003 88.775 88.780 qs_forces 11 3.9 0.003 0.004 88.673 88.674 qs_energies 11 4.9 0.001 0.001 84.494 84.496 scf_env_do_scf 11 5.9 0.001 0.001 74.207 74.207 velocity_verlet 10 3.0 0.001 0.001 56.887 56.896 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.181 45.183 dbcsr_multiply_generic 2055 12.4 0.119 0.124 29.105 29.154 init_scf_loop 11 6.9 0.000 0.000 28.952 28.956 prepare_preconditioner 11 7.9 0.000 0.000 26.896 26.904 make_preconditioner 11 8.9 0.000 0.000 26.896 26.904 qs_scf_new_mos 99 7.5 0.001 0.001 26.620 26.660 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.620 26.659 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.070 26.372 ot_scf_mini 99 9.5 0.002 0.002 24.840 24.872 multiply_cannon 2055 13.4 0.347 0.380 21.831 22.565 multiply_cannon_loop 2055 14.4 0.341 0.344 20.007 20.373 cp_fm_upper_to_full 70 14.2 12.671 18.223 12.671 18.223 rebuild_ks_matrix 110 8.3 0.000 0.001 14.293 14.342 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.293 14.342 ot_mini 99 10.5 0.001 0.001 13.810 13.835 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.938 12.983 dbcsr_complete_redistribute 325 12.2 1.026 1.050 7.445 10.664 multiply_cannon_multrec 8220 15.4 4.455 4.634 9.818 9.915 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.379 9.604 qs_ot_get_derivative 99 11.5 0.001 0.001 9.200 9.231 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.811 8.997 mp_waitall_1 84994 16.7 7.834 8.704 7.834 8.704 mp_alltoall_i22 605 13.7 5.432 8.676 5.432 8.676 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.909 7.946 calculate_rho_elec 110 8.6 0.226 0.226 7.909 7.945 sum_up_and_integrate 110 10.3 0.150 0.151 7.441 7.454 integrate_v_rspace 110 11.3 0.004 0.004 7.291 7.303 make_m2s 4110 13.4 0.043 0.043 5.505 6.047 init_scf_run 11 5.9 0.000 0.001 6.012 6.012 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.012 6.012 make_images 4110 14.4 0.877 0.912 5.316 5.858 qs_ot_get_p 110 10.4 0.001 0.001 5.775 5.802 cp_fm_cholesky_invert 11 10.9 5.692 5.696 5.692 5.696 dbcsr_mm_accdrv_process 11614 15.7 3.308 3.649 5.220 5.446 pw_transfer 1331 11.6 0.075 0.076 5.212 5.218 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.730 5.186 apply_single 110 13.6 0.000 0.000 4.730 5.186 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.791 5.183 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.095 5.102 ot_diis_step 99 11.5 0.015 0.016 4.586 4.587 fft_wrap_pw1pw2_140 451 13.1 1.340 1.348 4.394 4.410 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.185 4.193 density_rs2pw 110 9.6 0.005 0.005 3.903 3.956 multiply_cannon_sync_h2d 8220 15.4 3.951 3.955 3.951 3.955 hybrid_alltoall_any 4261 16.3 0.256 0.553 3.099 3.909 make_images_data 4110 15.4 0.041 0.044 3.116 3.796 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.735 3.736 grid_integrate_task_list 110 12.3 3.678 3.722 3.678 3.722 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.669 3.671 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.937 3.401 wfi_extrapolate 11 7.9 0.001 0.001 3.389 3.389 calculate_dm_sparse 110 9.5 0.001 0.001 3.232 3.249 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.119 3.119 cp_fm_diag_elpa_base 48 14.0 2.577 2.773 3.117 3.117 fft3d_ps 1111 14.6 1.304 1.317 3.021 3.026 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.995 2.998 grid_collocate_task_list 110 9.6 2.645 2.691 2.645 2.691 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.486 2.504 calculate_first_density_matrix 1 7.0 0.000 0.000 2.501 2.502 potential_pw2rs 110 12.3 0.022 0.022 2.481 2.485 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.429 2.442 rs_pw_transfer 902 11.9 0.010 0.011 2.380 2.418 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.193 2.247 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.097 2.165 mp_alltoall_d11v 2046 13.8 2.075 2.161 2.075 2.161 cp_fm_cholesky_decompose 22 10.9 2.143 2.159 2.143 2.159 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.957 1.962 jit_kernel_multiply 10 15.3 1.712 1.952 1.712 1.952 qs_create_task_list 11 7.9 0.001 0.002 1.890 1.937 generate_qs_task_list 11 8.9 0.732 0.785 1.889 1.936 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.827 1.866 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.253000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1223.272727, yerr=70.089671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 633.040896E+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 4010 57653. MP_Allreduce 11024 801. MP_Sync 87 MP_Alltoall 2226 3639388. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.062 222.212 222.214 qs_mol_dyn_low 1 2.0 0.003 0.003 221.785 221.804 qs_forces 11 3.9 0.010 0.015 221.682 221.685 qs_energies 11 4.9 0.001 0.001 215.877 215.897 scf_env_do_scf 11 5.9 0.001 0.001 198.637 198.641 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 175.157 175.159 qs_scf_new_mos 117 7.6 0.001 0.001 132.065 132.271 qs_scf_loop_do_ot 117 8.6 0.001 0.001 132.064 132.270 velocity_verlet 10 3.0 0.001 0.001 131.922 131.923 dbcsr_multiply_generic 2507 12.6 0.179 0.185 126.357 127.113 ot_scf_mini 117 9.6 0.003 0.003 125.346 125.519 multiply_cannon 2507 13.6 0.241 0.247 101.432 102.925 multiply_cannon_loop 2507 14.6 2.069 2.114 98.957 100.165 ot_mini 117 10.6 0.001 0.001 67.527 67.716 multiply_cannon_multrec 60168 15.6 33.196 35.339 41.505 43.782 qs_ot_get_derivative 117 11.6 0.001 0.001 42.653 42.822 qs_ot_get_p 128 10.4 0.001 0.001 35.695 35.916 rebuild_ks_matrix 128 8.3 0.001 0.001 35.411 35.684 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 35.410 35.683 mp_waitall_1 267128 16.5 30.154 33.438 30.154 33.438 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.804 32.093 multiply_cannon_sync_h2d 60168 15.6 27.419 29.296 27.419 29.296 qs_ot_p2m_diag 83 11.4 0.079 0.091 28.648 28.699 cp_dbcsr_syevd 83 12.4 0.004 0.005 26.079 26.082 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.399 25.500 apply_single 128 13.6 0.001 0.001 24.399 25.500 ot_diis_step 117 11.6 0.008 0.008 24.614 24.615 init_scf_loop 11 6.9 0.000 0.000 23.383 23.384 cp_fm_diag_elpa 83 13.4 0.000 0.000 22.397 22.432 cp_fm_diag_elpa_base 83 14.4 22.291 22.356 22.393 22.426 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.490 20.616 prepare_preconditioner 11 7.9 0.000 0.000 18.646 18.690 make_preconditioner 11 8.9 0.000 0.000 18.646 18.690 make_full_inverse_cholesky 11 9.9 0.000 0.000 17.829 18.016 multiply_cannon_metrocomm3 60168 15.6 0.114 0.118 15.660 17.543 sum_up_and_integrate 128 10.3 0.089 0.108 15.792 15.808 integrate_v_rspace 128 11.3 0.004 0.005 15.702 15.721 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.495 15.633 calculate_rho_elec 128 8.7 0.046 0.065 15.495 15.632 make_m2s 5014 13.6 0.103 0.112 15.075 15.466 make_images 5014 14.6 0.405 0.423 14.895 15.293 init_scf_run 11 5.9 0.000 0.002 12.919 12.920 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.919 12.920 density_rs2pw 128 9.7 0.007 0.007 8.814 11.977 rs_pw_transfer 1046 11.9 0.016 0.019 7.910 11.102 cp_fm_cholesky_invert 11 10.9 10.870 10.879 10.870 10.879 mp_sum_l 7870 13.0 8.614 9.821 8.614 9.821 wfi_extrapolate 11 7.9 0.001 0.001 9.601 9.601 pw_transfer 1547 11.6 0.076 0.090 8.894 9.162 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 8.689 8.952 calculate_dm_sparse 128 9.5 0.001 0.001 8.587 8.674 dbcsr_mm_accdrv_process 124484 16.2 3.157 3.285 7.869 8.364 make_images_data 5014 15.6 0.066 0.071 7.380 8.358 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.120 8.232 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.973 8.061 multiply_cannon_metrocomm1 60168 15.6 0.087 0.091 6.420 7.939 grid_integrate_task_list 128 12.3 7.043 7.717 7.043 7.717 hybrid_alltoall_any 5200 16.5 0.292 2.272 6.379 7.537 fft_wrap_pw1pw2_140 523 13.2 1.256 1.318 7.026 7.281 fft3d_ps 1291 14.7 2.148 2.795 6.472 6.885 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.775 6.784 mp_alltoall_d11v 2415 14.1 4.695 6.241 4.695 6.241 potential_pw2rs 128 12.3 0.009 0.011 6.038 6.124 mp_waitany 16020 13.9 2.834 6.087 2.834 6.087 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.871 6.025 grid_collocate_task_list 128 9.7 4.555 5.784 4.555 5.784 cp_fm_cholesky_decompose 22 10.9 5.512 5.527 5.512 5.527 rs_pw_transfer_RS2PW_140 139 11.5 0.289 0.325 2.172 5.358 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=222.214000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.000000, yerr=7.579878 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 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 833.118208E+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 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58204. MP_Allreduce 11006 967. MP_Sync 86 MP_Alltoall 1955 5745544. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.036 191.824 191.826 qs_mol_dyn_low 1 2.0 0.003 0.004 191.421 191.436 qs_forces 11 3.9 0.005 0.005 191.321 191.322 qs_energies 11 4.9 0.009 0.062 184.490 184.501 scf_env_do_scf 11 5.9 0.001 0.002 167.893 167.903 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 134.426 134.428 velocity_verlet 10 3.0 0.003 0.017 120.090 120.092 dbcsr_multiply_generic 2485 12.5 0.186 0.192 96.885 98.116 qs_scf_new_mos 116 7.6 0.001 0.001 94.430 95.018 qs_scf_loop_do_ot 116 8.6 0.001 0.002 94.429 95.017 ot_scf_mini 116 9.6 0.004 0.005 89.660 90.312 multiply_cannon 2485 13.5 0.471 0.526 76.906 81.254 multiply_cannon_loop 2485 14.5 1.239 1.276 73.890 76.510 ot_mini 116 10.6 0.001 0.001 49.648 50.241 mp_waitall_1 212858 16.6 24.703 38.829 24.703 38.829 multiply_cannon_multrec 29820 15.5 21.771 25.696 31.428 35.786 rebuild_ks_matrix 127 8.3 0.001 0.001 33.257 33.774 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 33.257 33.773 init_scf_loop 11 6.9 0.001 0.004 33.374 33.375 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.883 30.357 prepare_preconditioner 11 7.9 0.000 0.000 28.943 29.010 make_preconditioner 11 8.9 0.000 0.001 28.943 29.010 multiply_cannon_metrocomm3 29820 15.5 0.090 0.096 15.853 28.844 qs_ot_get_derivative 116 11.6 0.001 0.002 27.808 28.448 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.583 28.143 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.905 23.064 apply_single 127 13.6 0.001 0.001 21.905 23.064 qs_ot_get_p 127 10.4 0.001 0.001 21.954 22.608 ot_diis_step 116 11.6 0.014 0.015 21.665 21.667 multiply_cannon_sync_h2d 29820 15.5 19.165 21.548 19.165 21.548 qs_ot_p2m_diag 82 11.4 0.185 0.213 17.148 17.201 cp_fm_cholesky_invert 11 10.9 16.926 16.939 16.926 16.939 cp_dbcsr_syevd 82 12.4 0.005 0.006 15.980 15.980 make_m2s 4970 13.5 0.087 0.092 14.251 15.524 make_images 4970 14.5 1.144 1.331 14.046 15.319 sum_up_and_integrate 127 10.3 0.115 0.130 14.795 14.829 integrate_v_rspace 127 11.3 0.004 0.004 14.679 14.718 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.143 14.176 calculate_rho_elec 127 8.7 0.087 0.103 14.142 14.175 cp_fm_diag_elpa 82 13.4 0.000 0.000 12.792 12.824 cp_fm_diag_elpa_base 82 14.4 12.529 12.632 12.786 12.817 init_scf_run 11 5.9 0.000 0.002 11.697 11.698 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.696 11.698 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.866 11.347 multiply_cannon_metrocomm4 27335 15.5 0.097 0.113 3.728 10.603 make_images_data 4970 15.5 0.062 0.071 8.672 10.245 mp_irecv_dv 68888 16.3 3.532 10.216 3.532 10.216 density_rs2pw 127 9.7 0.007 0.009 7.555 9.965 dbcsr_mm_accdrv_process 61726 16.2 4.540 5.267 9.122 9.749 hybrid_alltoall_any 5155 16.4 0.341 1.496 7.340 9.441 pw_transfer 1535 11.6 0.086 0.100 8.895 8.949 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 8.670 8.726 wfi_extrapolate 11 7.9 0.001 0.001 8.461 8.461 rs_pw_transfer 1038 11.9 0.014 0.016 5.884 8.306 fft_wrap_pw1pw2_140 519 13.2 1.332 1.353 7.592 7.668 grid_integrate_task_list 127 12.3 7.134 7.534 7.134 7.534 cp_fm_cholesky_decompose 22 10.9 7.067 7.162 7.067 7.162 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.257 6.984 calculate_dm_sparse 127 9.5 0.001 0.001 6.534 6.710 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.134 6.143 mp_sum_l 7804 13.0 3.968 6.062 3.968 6.062 fft3d_ps 1281 14.7 2.790 2.965 5.990 6.028 grid_collocate_task_list 127 9.7 4.666 5.819 4.666 5.819 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.289 5.437 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.332 5.415 potential_pw2rs 127 12.3 0.015 0.017 5.088 5.111 mp_waitany 11660 13.9 2.499 4.939 2.499 4.939 mp_alltoall_d11v 2401 14.1 4.229 4.819 4.229 4.819 mp_allgather_i34 2485 14.5 1.598 4.745 1.598 4.745 rs_pw_transfer_RS2PW_140 138 11.5 0.349 0.381 2.087 4.502 dbcsr_complete_redistribute 393 12.7 0.765 0.851 3.221 4.073 mp_sum_d 4452 12.1 2.670 3.995 2.670 3.995 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.826000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.363636, yerr=5.448481 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 967.913472E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58141. MP_Allreduce 11015 1006. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.057 176.483 176.498 qs_mol_dyn_low 1 2.0 0.003 0.003 176.042 176.055 qs_forces 11 3.9 0.005 0.006 175.754 175.758 qs_energies 11 4.9 0.001 0.001 169.087 169.094 scf_env_do_scf 11 5.9 0.001 0.001 153.569 153.569 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 118.135 118.136 velocity_verlet 10 3.0 0.001 0.001 113.132 113.140 dbcsr_multiply_generic 2485 12.5 0.178 0.181 80.973 82.072 qs_scf_new_mos 116 7.6 0.001 0.001 79.926 80.231 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.925 80.230 ot_scf_mini 116 9.6 0.003 0.004 75.832 76.197 multiply_cannon 2485 13.5 0.497 0.519 61.424 65.713 multiply_cannon_loop 2485 14.5 0.851 0.878 58.434 61.124 ot_mini 116 10.6 0.001 0.001 42.325 42.682 init_scf_loop 11 6.9 0.000 0.000 35.329 35.330 mp_waitall_1 169034 16.6 25.189 34.657 25.189 34.657 prepare_preconditioner 11 7.9 0.000 0.000 31.276 31.319 make_preconditioner 11 8.9 0.000 0.000 31.276 31.319 rebuild_ks_matrix 127 8.3 0.001 0.001 30.731 31.161 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 30.730 31.160 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.933 30.282 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.644 28.037 multiply_cannon_metrocomm3 19880 15.5 0.058 0.062 15.535 25.127 multiply_cannon_multrec 19880 15.5 13.284 16.345 21.905 24.883 qs_ot_get_derivative 116 11.6 0.001 0.002 22.657 23.018 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.834 20.810 apply_single 127 13.6 0.001 0.001 19.833 20.809 ot_diis_step 116 11.6 0.018 0.018 19.566 19.566 qs_ot_get_p 127 10.4 0.001 0.001 19.034 19.507 multiply_cannon_sync_h2d 19880 15.5 14.108 15.633 14.108 15.633 make_m2s 4970 13.5 0.080 0.085 14.575 15.306 make_images 4970 14.5 1.157 1.247 14.343 15.078 qs_ot_p2m_diag 82 11.4 0.262 0.269 14.838 14.852 cp_fm_cholesky_invert 11 10.9 14.796 14.805 14.796 14.805 sum_up_and_integrate 127 10.3 0.132 0.144 14.712 14.744 integrate_v_rspace 127 11.3 0.004 0.004 14.580 14.612 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.366 14.392 calculate_rho_elec 127 8.7 0.129 0.144 14.366 14.391 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.824 13.825 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.641 10.656 cp_fm_diag_elpa_base 82 14.4 10.231 10.381 10.638 10.653 init_scf_run 11 5.9 0.000 0.001 10.483 10.483 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.482 10.483 make_images_data 4970 15.5 0.059 0.067 8.971 10.135 hybrid_alltoall_any 5155 16.4 0.432 1.970 7.842 9.500 multiply_cannon_metrocomm4 17395 15.5 0.063 0.075 3.465 9.426 mp_irecv_dv 49801 16.2 3.341 9.176 3.341 9.176 density_rs2pw 127 9.7 0.006 0.007 7.266 9.134 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.857 9.129 pw_transfer 1535 11.6 0.086 0.104 8.934 9.036 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.711 8.819 dbcsr_mm_accdrv_process 41158 16.2 4.494 5.181 8.087 8.237 fft_wrap_pw1pw2_140 519 13.2 1.410 1.436 7.683 7.803 grid_integrate_task_list 127 12.3 7.240 7.761 7.240 7.761 cp_fm_cholesky_decompose 22 10.9 7.447 7.488 7.447 7.488 wfi_extrapolate 11 7.9 0.001 0.001 7.453 7.453 rs_pw_transfer 1038 11.9 0.013 0.014 5.342 7.189 cp_fm_upper_to_full 104 14.8 5.634 7.112 5.634 7.112 dbcsr_complete_redistribute 393 12.7 1.164 1.193 4.605 6.345 fft3d_ps 1281 14.7 2.719 2.946 5.842 5.918 calculate_dm_sparse 127 9.5 0.001 0.001 5.754 5.833 grid_collocate_task_list 127 9.7 4.871 5.765 4.871 5.765 mp_alltoall_d11v 2401 14.1 4.429 5.523 4.429 5.523 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.409 5.413 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.576 5.305 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.396 5.133 potential_pw2rs 127 12.3 0.021 0.023 4.853 4.869 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.529 4.661 mp_sum_l 7804 13.0 3.179 4.605 3.179 4.605 mp_waitany 11660 13.9 2.371 4.302 2.371 4.302 mp_allgather_i34 2485 14.5 1.520 4.209 1.520 4.209 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.012 4.048 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.324 4.033 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.753 3.754 rs_pw_transfer_RS2PW_140 138 11.5 0.326 0.345 1.906 3.744 mp_alltoall_i22 712 14.1 1.886 3.738 1.886 3.738 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.584 3.626 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.498000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=914.000000, yerr=16.118877 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243750E+12 0.0% 0.0% 100.0% flops max/rank 4.387745E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806546176 0.0% 0.0% 100.0% number of processed stacks 6032640 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.3 marketing flops 145.662591E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.166078E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155504 MPI messages size (bytes): total size 2.039825E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.765312E+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 323336 36533174272 131072 < size <= 4194304 723016 792311627776 4194304 < size <= 16777216 70800 669922098320 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57632. MP_Allreduce 11104 1087. MP_Sync 88 MP_Alltoall 1724 12509574. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.072 0.165 190.877 190.879 qs_mol_dyn_low 1 2.0 0.003 0.004 190.166 190.181 qs_forces 11 3.9 0.006 0.022 190.040 190.046 qs_energies 11 4.9 0.016 0.051 182.823 182.835 scf_env_do_scf 11 5.9 0.004 0.015 165.844 165.851 velocity_verlet 10 3.0 0.004 0.028 126.507 126.510 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 118.913 118.914 qs_scf_new_mos 118 7.6 0.001 0.001 80.919 81.253 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.919 81.253 dbcsr_multiply_generic 2534 12.6 0.189 0.196 79.731 80.505 ot_scf_mini 118 9.6 0.004 0.004 76.392 76.694 multiply_cannon 2534 13.6 0.562 0.594 55.287 58.117 multiply_cannon_loop 2534 14.6 1.189 1.215 51.543 53.529 init_scf_loop 11 6.9 0.001 0.004 46.794 46.795 ot_mini 118 10.6 0.001 0.001 42.466 42.759 prepare_preconditioner 11 7.9 0.000 0.000 42.670 42.693 make_preconditioner 11 8.9 0.001 0.004 42.670 42.692 make_full_inverse_cholesky 11 9.9 0.000 0.001 36.339 41.279 multiply_cannon_multrec 30408 15.6 14.258 18.957 26.225 31.177 rebuild_ks_matrix 129 8.3 0.001 0.001 30.217 30.545 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 30.216 30.544 mp_waitall_1 149452 16.7 17.534 27.765 17.534 27.765 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.268 27.564 qs_ot_get_derivative 118 11.6 0.002 0.002 22.760 23.068 make_m2s 5068 13.6 0.098 0.102 20.086 21.072 make_images 5068 14.6 1.942 2.248 19.775 20.761 qs_ot_get_p 129 10.4 0.001 0.001 20.116 20.413 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.109 19.716 apply_single 129 13.6 0.001 0.001 19.109 19.716 ot_diis_step 118 11.6 0.018 0.018 19.575 19.576 cp_fm_upper_to_full 106 14.8 11.462 16.801 11.462 16.801 cp_fm_cholesky_invert 11 10.9 16.466 16.476 16.466 16.476 qs_ot_p2m_diag 84 11.4 0.347 0.394 16.017 16.071 multiply_cannon_metrocomm3 30408 15.6 0.047 0.050 6.668 15.334 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.792 15.027 calculate_rho_elec 129 8.7 0.174 0.191 14.791 15.026 sum_up_and_integrate 129 10.3 0.141 0.154 14.926 14.951 integrate_v_rspace 129 11.3 0.004 0.005 14.785 14.814 cp_dbcsr_syevd 84 12.4 0.006 0.008 14.718 14.719 multiply_cannon_sync_h2d 30408 15.6 11.853 12.685 11.853 12.685 dbcsr_complete_redistribute 397 12.7 1.497 1.613 8.915 12.672 make_images_data 5068 15.6 0.064 0.069 10.833 12.459 dbcsr_mm_accdrv_process 62840 16.2 7.299 8.249 11.539 12.020 hybrid_alltoall_any 5255 16.5 0.532 2.242 9.782 11.567 cp_fm_diag_elpa 84 13.4 0.001 0.001 11.546 11.558 cp_fm_diag_elpa_base 84 14.4 10.562 10.896 11.538 11.549 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.511 11.253 init_scf_run 11 5.9 0.000 0.002 10.977 10.979 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.977 10.978 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.308 9.986 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.435 9.657 pw_transfer 1559 11.6 0.087 0.105 9.318 9.417 mp_alltoall_i22 720 14.1 5.527 9.390 5.527 9.390 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.090 9.194 density_rs2pw 129 9.7 0.007 0.008 7.167 8.702 fft_wrap_pw1pw2_140 527 13.2 1.577 1.607 8.068 8.183 grid_integrate_task_list 129 12.3 7.598 7.930 7.598 7.930 cp_fm_cholesky_decompose 22 10.9 7.691 7.767 7.691 7.767 wfi_extrapolate 11 7.9 0.001 0.001 7.575 7.575 multiply_cannon_metrocomm4 25340 15.6 0.084 0.096 2.787 6.904 mp_irecv_dv 76866 16.2 2.632 6.628 2.632 6.628 calculate_dm_sparse 129 9.5 0.001 0.001 6.459 6.543 rs_pw_transfer 1054 12.0 0.014 0.015 4.835 6.455 fft3d_ps 1301 14.7 2.869 2.949 5.975 6.052 grid_collocate_task_list 129 9.7 5.111 5.896 5.111 5.896 mp_alltoall_d11v 2429 14.1 4.885 5.566 4.885 5.566 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.367 5.399 potential_pw2rs 129 12.3 0.024 0.024 4.645 4.661 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 4.472 4.473 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.389 4.473 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.332 4.401 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.209 4.273 mp_waitany 15064 13.9 2.285 3.911 2.285 3.911 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.879000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1084.909091, yerr=24.853954 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.509917E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 10977 1175. MP_Sync 87 MP_Alltoall 1712 18838186. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.072 189.724 189.753 qs_mol_dyn_low 1 2.0 0.003 0.003 189.309 189.319 qs_forces 11 3.9 0.004 0.004 189.167 189.171 qs_energies 11 4.9 0.001 0.001 181.360 181.368 scf_env_do_scf 11 5.9 0.001 0.001 163.218 163.222 velocity_verlet 10 3.0 0.001 0.001 124.105 124.110 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 123.299 123.300 qs_scf_new_mos 117 7.6 0.001 0.001 82.473 82.576 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.473 82.576 ot_scf_mini 117 9.6 0.003 0.004 77.951 78.003 dbcsr_multiply_generic 2507 12.6 0.181 0.192 76.986 77.473 multiply_cannon 2507 13.6 0.580 0.623 55.315 60.229 multiply_cannon_loop 2507 14.6 0.445 0.456 50.396 51.260 ot_mini 117 10.6 0.001 0.001 41.416 41.461 init_scf_loop 11 6.9 0.000 0.000 39.753 39.755 prepare_preconditioner 11 7.9 0.000 0.000 35.645 35.663 make_preconditioner 11 8.9 0.000 0.000 35.645 35.663 mp_waitall_1 125778 16.7 28.158 35.583 28.158 35.583 make_full_inverse_cholesky 11 9.9 0.000 0.000 33.419 33.759 rebuild_ks_matrix 128 8.3 0.001 0.001 31.272 31.347 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 31.271 31.346 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.310 28.380 qs_ot_get_p 128 10.4 0.001 0.001 23.210 23.267 qs_ot_get_derivative 117 11.6 0.001 0.002 21.428 21.475 multiply_cannon_multrec 10028 15.6 10.367 14.469 17.692 20.892 make_m2s 5014 13.6 0.066 0.070 17.883 20.435 cp_fm_cholesky_invert 11 10.9 20.314 20.320 20.314 20.320 make_images 5014 14.6 2.311 2.775 17.576 20.132 ot_diis_step 117 11.6 0.020 0.021 19.921 19.922 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.508 19.791 apply_single 128 13.6 0.001 0.001 19.508 19.790 qs_ot_p2m_diag 83 11.4 0.495 0.501 18.947 18.961 multiply_cannon_metrocomm3 10028 15.6 0.022 0.024 11.983 18.805 cp_dbcsr_syevd 83 12.4 0.005 0.005 17.635 17.637 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.651 16.692 calculate_rho_elec 128 8.7 0.256 0.267 16.651 16.692 sum_up_and_integrate 128 10.3 0.180 0.190 16.027 16.072 integrate_v_rspace 128 11.3 0.004 0.004 15.847 15.901 cp_fm_diag_elpa 83 13.4 0.000 0.000 14.184 14.195 cp_fm_diag_elpa_base 83 14.4 13.874 14.011 14.169 14.180 make_images_data 5014 15.6 0.051 0.060 10.981 13.859 hybrid_alltoall_any 5200 16.5 0.793 3.589 10.626 13.114 multiply_cannon_sync_h2d 10028 15.6 11.623 12.320 11.623 12.320 init_scf_run 11 5.9 0.001 0.007 11.095 11.095 scf_env_initial_rho_setup 11 6.9 0.005 0.007 11.095 11.095 pw_transfer 1547 11.6 0.087 0.098 10.400 10.437 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 10.176 10.219 cp_fm_cholesky_decompose 22 10.9 9.486 9.622 9.486 9.622 density_rs2pw 128 9.7 0.006 0.006 7.992 8.890 fft_wrap_pw1pw2_140 523 13.2 1.914 1.952 8.817 8.862 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.778 8.821 multiply_cannon_metrocomm1 10028 15.6 0.028 0.028 5.474 8.385 mp_allgather_i34 2507 14.6 3.116 8.153 3.116 8.153 grid_integrate_task_list 128 12.3 7.772 8.080 7.772 8.080 wfi_extrapolate 11 7.9 0.001 0.001 8.063 8.063 dbcsr_mm_accdrv_process 20762 16.1 2.596 3.470 6.960 7.586 mp_alltoall_d11v 2415 14.1 5.726 6.700 5.726 6.700 fft3d_ps 1291 14.7 2.766 2.844 6.649 6.684 calculate_dm_sparse 128 9.5 0.001 0.001 6.251 6.336 rs_pw_transfer 1046 11.9 0.013 0.014 5.297 6.236 grid_collocate_task_list 128 9.7 5.398 6.099 5.398 6.099 dbcsr_complete_redistribute 395 12.7 2.114 2.170 5.468 5.781 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.373 5.383 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 5.333 5.334 potential_pw2rs 128 12.3 0.027 0.028 5.200 5.219 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.206 4.239 multiply_cannon_metrocomm4 7521 15.6 0.024 0.028 1.867 3.951 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.589 3.942 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.572 3.876 mp_irecv_dv 28860 15.9 1.831 3.871 1.831 3.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.857 3.864 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.801 3.832 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.791 3.814 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=189.753000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1410.454545, yerr=43.745885 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/20/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 1963542011904 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 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 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 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 11.606412E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 2.863948E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+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 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 59242. MP_Allreduce 10985 1515. MP_Sync 86 MP_Alltoall 1700 36954382. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.052 299.745 299.750 qs_mol_dyn_low 1 2.0 0.003 0.003 299.111 299.121 qs_forces 11 3.9 0.006 0.008 298.979 298.982 qs_energies 11 4.9 0.001 0.001 289.686 289.698 scf_env_do_scf 11 5.9 0.001 0.001 267.036 267.047 velocity_verlet 10 3.0 0.001 0.001 215.230 215.238 scf_env_do_scf_inner_loop 116 6.6 0.011 0.031 141.450 141.453 init_scf_loop 11 6.9 0.000 0.000 125.328 125.331 prepare_preconditioner 11 7.9 0.000 0.000 120.200 120.230 make_preconditioner 11 8.9 0.000 0.000 120.200 120.230 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.440 117.372 qs_scf_new_mos 116 7.6 0.001 0.001 90.981 91.061 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.980 91.060 ot_scf_mini 116 9.6 0.004 0.004 86.246 86.288 dbcsr_multiply_generic 2485 12.5 0.217 0.237 83.914 84.609 cp_fm_upper_to_full 104 14.8 52.699 75.434 52.699 75.434 multiply_cannon 2485 13.5 0.700 0.744 58.727 59.528 multiply_cannon_loop 2485 14.5 0.469 0.474 54.882 56.424 ot_mini 116 10.6 0.001 0.001 44.919 44.952 dbcsr_complete_redistribute 393 12.7 3.991 4.042 29.438 42.405 copy_fm_to_dbcsr 208 11.6 0.002 0.002 26.029 38.979 rebuild_ks_matrix 127 8.3 0.001 0.001 38.124 38.199 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 38.123 38.199 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.714 36.505 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.151 35.223 cp_fm_cholesky_invert 11 10.9 34.261 34.268 34.261 34.268 mp_alltoall_i22 712 14.1 21.488 34.242 21.488 34.242 mp_waitall_1 102768 16.8 28.854 32.427 28.854 32.427 qs_ot_get_p 127 10.4 0.001 0.001 25.868 25.924 qs_ot_get_derivative 116 11.6 0.002 0.002 24.416 24.459 qs_ot_p2m_diag 82 11.4 0.867 0.872 21.787 21.815 make_m2s 4970 13.5 0.076 0.079 20.499 21.641 make_images 4970 14.5 3.730 3.848 20.023 21.167 ot_diis_step 116 11.6 0.022 0.022 20.470 20.471 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.409 20.419 calculate_rho_elec 127 8.7 0.477 0.478 20.408 20.418 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 18.754 20.097 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.812 20.095 apply_single 127 13.6 0.001 0.001 19.812 20.095 cp_dbcsr_syevd 82 12.4 0.006 0.006 20.066 20.068 sum_up_and_integrate 127 10.3 0.318 0.320 19.532 19.611 integrate_v_rspace 127 11.3 0.004 0.004 19.213 19.294 multiply_cannon_multrec 9940 15.5 10.402 12.150 18.031 18.153 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.869 16.870 cp_fm_diag_elpa_base 82 14.4 12.498 14.029 16.866 16.866 multiply_cannon_sync_h2d 9940 15.5 15.531 15.544 15.531 15.544 hybrid_alltoall_any 5155 16.4 1.291 3.020 11.344 13.334 make_images_data 4970 15.5 0.059 0.065 11.288 13.236 init_scf_run 11 5.9 0.000 0.002 12.564 12.565 scf_env_initial_rho_setup 11 6.9 0.013 0.026 12.564 12.564 pw_transfer 1535 11.6 0.092 0.093 11.533 11.548 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 11.300 11.315 fft_wrap_pw1pw2_140 519 13.2 3.049 3.078 10.021 10.038 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.362 9.395 mp_alltoall_d11v 2401 14.1 8.309 9.289 8.309 9.289 cp_fm_cholesky_decompose 22 10.9 9.231 9.270 9.231 9.270 wfi_extrapolate 11 7.9 0.001 0.001 9.160 9.160 dbcsr_mm_accdrv_process 20590 16.0 3.868 5.744 7.392 9.160 grid_integrate_task_list 127 12.3 8.517 8.693 8.517 8.693 density_rs2pw 127 9.7 0.006 0.006 8.031 8.154 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.065 8.068 calculate_dm_sparse 127 9.5 0.001 0.001 6.687 6.746 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.524 6.610 fft3d_ps 1281 14.7 2.817 2.828 6.409 6.433 grid_collocate_task_list 127 9.7 6.315 6.344 6.315 6.344 rs_scatter_matrices 138 9.7 3.670 4.651 6.039 6.268 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.093 6.178 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=299.750000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2560.454545, yerr=155.743591 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 1.262047E+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 23041245. 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 0.018 0.064 85.131 85.147 qs_energies 1 2.0 0.000 0.000 84.651 84.665 ls_scf 1 3.0 0.000 0.000 83.746 83.760 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.625 72.770 multiply_cannon 111 7.7 0.017 0.020 55.863 56.920 multiply_cannon_loop 111 8.7 0.207 0.223 52.475 53.834 ls_scf_main 1 4.0 0.000 0.000 52.283 52.283 density_matrix_trs4 2 5.0 0.002 0.003 46.732 46.803 ls_scf_init_scf 1 4.0 0.000 0.000 28.404 28.405 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.293 27.347 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.207 25.221 mp_waitall_1 11031 10.9 22.438 25.155 22.438 25.155 multiply_cannon_multrec 2664 9.7 8.198 8.963 15.509 17.249 multiply_cannon_sync_h2d 2664 9.7 13.681 15.285 13.681 15.285 make_m2s 222 7.7 0.008 0.011 13.101 13.570 make_images 222 8.7 0.099 0.111 13.079 13.549 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.663 12.110 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.423 8.320 make_images_data 222 9.7 0.004 0.005 7.680 8.246 dbcsr_mm_accdrv_process 4760 10.4 0.511 0.616 6.930 7.907 hybrid_alltoall_any 227 10.6 0.215 1.842 6.606 7.877 dbcsr_mm_accdrv_process_sort 4760 11.4 6.215 7.111 6.215 7.111 calculate_norms 4752 9.8 5.527 6.276 5.527 6.276 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.998 5.151 mp_sum_l 807 5.4 3.140 4.447 3.140 4.447 make_images_sizes 222 9.7 0.000 0.000 0.659 3.775 mp_alltoall_i44 222 10.7 0.659 3.775 0.659 3.775 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.350 3.380 arnoldi_extremal 4 6.8 0.000 0.000 3.339 3.366 arnoldi_normal_ev 4 7.8 0.001 0.002 3.339 3.366 build_subspace 16 8.4 0.009 0.012 3.229 3.232 ls_scf_post 1 4.0 0.000 0.000 3.060 3.074 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.068 3.040 mp_irecv_dv 6231 10.9 2.051 3.024 2.051 3.024 ls_scf_store_result 1 5.0 0.000 0.000 2.864 2.911 dbcsr_special_finalize 555 9.7 0.005 0.006 2.413 2.797 dbcsr_merge_single_wm 555 10.7 0.459 0.591 2.405 2.788 make_images_pack 222 9.7 2.201 2.619 2.203 2.621 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.335 2.568 dbcsr_sort_data 658 11.4 2.204 2.486 2.204 2.486 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.454 2.071 2.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.325 2.404 buffer_matrices_ensure_size 222 8.7 1.753 2.067 1.753 2.067 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.799 1.800 rebuild_ks_matrix 3 7.3 0.000 0.000 1.790 1.791 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.790 1.791 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.147000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1133.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 2.087588E+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 0.027 0.068 90.895 90.909 qs_energies 1 2.0 0.000 0.000 90.408 90.412 ls_scf 1 3.0 0.000 0.000 89.091 89.095 dbcsr_multiply_generic 111 6.7 0.016 0.018 75.021 75.378 multiply_cannon 111 7.7 0.028 0.039 53.289 56.564 ls_scf_main 1 4.0 0.000 0.000 54.890 54.895 multiply_cannon_loop 111 8.7 0.116 0.124 50.003 52.881 density_matrix_trs4 2 5.0 0.002 0.003 49.127 49.294 ls_scf_init_scf 1 4.0 0.000 0.000 30.623 30.624 mp_waitall_1 9105 10.9 21.150 30.594 21.150 30.594 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.461 29.548 multiply_cannon_multrec 1332 9.7 13.169 17.233 22.382 27.613 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.045 27.063 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.820 21.235 make_m2s 222 7.7 0.006 0.007 15.231 15.850 make_images 222 8.7 1.577 1.921 15.201 15.821 dbcsr_mm_accdrv_process 4041 10.4 0.306 0.451 8.814 10.387 dbcsr_mm_accdrv_process_sort 4041 11.4 8.405 9.937 8.405 9.937 make_images_data 222 9.7 0.004 0.004 8.743 9.637 hybrid_alltoall_any 227 10.6 0.521 2.425 8.196 9.264 mp_sum_l 807 5.4 5.204 8.656 5.204 8.656 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.234 7.702 mp_irecv_dv 3311 11.0 3.214 7.648 3.214 7.648 calculate_norms 2376 9.8 5.985 6.902 5.985 6.902 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.015 6.830 multiply_cannon_sync_h2d 1332 9.7 4.785 5.724 4.785 5.724 apply_matrix_preconditioner 6 5.3 0.009 0.013 5.083 5.293 arnoldi_extremal 4 6.8 0.000 0.000 4.709 4.735 arnoldi_normal_ev 4 7.8 0.001 0.005 4.709 4.734 build_subspace 16 8.4 0.014 0.021 4.447 4.450 ls_scf_post 1 4.0 0.000 0.000 3.578 3.582 ls_scf_store_result 1 5.0 0.000 0.000 3.246 3.401 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.140 3.385 dbcsr_matrix_vector_mult_local 304 10.0 2.737 3.220 2.739 3.222 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.634 2.741 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.216 2.580 make_images_pack 222 9.7 2.045 2.432 2.047 2.434 mp_allgather_i34 111 8.7 0.981 2.313 0.981 2.313 dbcsr_sort_data 436 11.2 1.828 2.048 1.828 2.048 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.874 1.876 rebuild_ks_matrix 3 7.3 0.000 0.000 1.861 1.864 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.861 1.864 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.909000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1702.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 2.790220E+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 0.030 0.045 93.858 93.860 qs_energies 1 2.0 0.000 0.000 93.188 93.193 ls_scf 1 3.0 0.000 0.000 91.791 91.797 dbcsr_multiply_generic 111 6.7 0.016 0.016 76.510 76.816 ls_scf_main 1 4.0 0.000 0.000 57.301 57.306 multiply_cannon 111 7.7 0.038 0.098 52.821 56.790 multiply_cannon_loop 111 8.7 0.100 0.106 49.285 53.260 density_matrix_trs4 2 5.0 0.002 0.003 51.326 51.522 mp_waitall_1 7281 11.0 23.815 33.807 23.815 33.807 ls_scf_init_scf 1 4.0 0.000 0.000 30.906 30.910 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.734 29.806 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.306 27.318 multiply_cannon_multrec 888 9.7 12.667 15.246 21.156 24.346 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.189 23.029 make_m2s 222 7.7 0.006 0.006 16.971 18.208 make_images 222 8.7 1.968 2.277 16.933 18.168 make_images_data 222 9.7 0.003 0.004 9.761 10.917 hybrid_alltoall_any 227 10.6 0.620 2.870 9.414 10.593 dbcsr_mm_accdrv_process 3754 10.4 0.233 0.417 8.040 9.287 dbcsr_mm_accdrv_process_sort 3754 11.4 7.671 8.870 7.671 8.870 mp_sum_l 807 5.4 5.138 8.724 5.138 8.724 multiply_cannon_sync_h2d 888 9.7 6.086 7.386 6.086 7.386 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.433 6.918 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.986 6.910 mp_irecv_dv 2335 11.1 2.416 6.876 2.416 6.876 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.481 6.242 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.918 5.151 arnoldi_extremal 4 6.8 0.000 0.000 5.082 5.099 arnoldi_normal_ev 4 7.8 0.001 0.004 5.082 5.099 build_subspace 16 8.4 0.014 0.020 4.769 4.775 calculate_norms 1584 9.8 4.311 4.689 4.311 4.689 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.440 3.755 mp_allgather_i34 111 8.7 1.382 3.705 1.382 3.705 ls_scf_post 1 4.0 0.000 0.000 3.584 3.589 dbcsr_matrix_vector_mult_local 304 10.0 3.016 3.581 3.018 3.583 ls_scf_store_result 1 5.0 0.000 0.000 3.307 3.410 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.866 2.997 make_images_pack 222 9.7 1.837 2.117 1.840 2.120 dbcsr_sort_data 325 11.1 1.890 2.074 1.890 2.074 make_images_sizes 222 9.7 0.000 0.000 0.872 1.997 mp_alltoall_i44 222 10.7 0.872 1.997 0.872 1.997 dbcsr_data_release 9322 10.9 1.294 1.990 1.294 1.990 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.908 1.910 rebuild_ks_matrix 3 7.3 0.000 0.000 1.890 1.892 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.890 1.892 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.860000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2168.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 3.326714E+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 0.062 0.093 98.374 98.377 qs_energies 1 2.0 0.000 0.000 97.512 97.544 ls_scf 1 3.0 0.001 0.010 95.812 95.845 dbcsr_multiply_generic 111 6.7 0.022 0.059 79.226 79.546 ls_scf_main 1 4.0 0.001 0.010 59.647 59.649 multiply_cannon 111 7.7 0.061 0.164 51.807 56.324 density_matrix_trs4 2 5.0 0.003 0.017 53.397 53.540 multiply_cannon_loop 111 8.7 0.115 0.126 46.778 50.378 ls_scf_init_scf 1 4.0 0.000 0.002 32.929 32.931 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.552 31.651 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 29.009 29.024 mp_waitall_1 6369 11.0 23.081 28.247 23.081 28.247 multiply_cannon_multrec 1332 9.7 14.226 17.195 22.071 24.726 make_m2s 222 7.7 0.007 0.008 21.321 22.732 make_images 222 8.7 3.145 3.618 21.271 22.683 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.223 17.345 make_images_data 222 9.7 0.004 0.005 11.915 13.617 hybrid_alltoall_any 227 10.6 0.796 3.760 11.285 12.986 dbcsr_mm_accdrv_process 3641 10.4 0.220 0.407 7.478 8.978 mp_sum_l 807 5.4 4.509 8.576 4.509 8.576 dbcsr_mm_accdrv_process_sort 3641 11.4 7.104 8.554 7.104 8.554 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.509 6.922 multiply_cannon_sync_h2d 1332 9.7 5.512 6.158 5.512 6.158 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.080 5.924 mp_irecv_dv 3229 10.9 2.057 5.872 2.057 5.872 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.771 5.752 arnoldi_extremal 4 6.8 0.000 0.000 5.280 5.296 arnoldi_normal_ev 4 7.8 0.001 0.004 5.280 5.296 build_subspace 16 8.4 0.014 0.021 4.924 4.933 apply_matrix_preconditioner 6 5.3 0.006 0.007 4.601 4.751 calculate_norms 2376 9.8 4.178 4.555 4.178 4.555 mp_allgather_i34 111 8.7 2.153 4.420 2.153 4.420 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.603 3.893 dbcsr_matrix_vector_mult_local 304 10.0 3.182 3.680 3.184 3.681 dbcsr_sort_data 658 11.4 3.024 3.390 3.024 3.390 ls_scf_post 1 4.0 0.001 0.005 3.235 3.267 ls_scf_dm_to_ks 2 5.0 0.001 0.012 3.069 3.155 dbcsr_special_finalize 555 9.7 0.006 0.007 2.748 3.120 dbcsr_merge_single_wm 555 10.7 0.527 0.652 2.740 3.111 ls_scf_store_result 1 5.0 0.000 0.000 2.971 3.030 dbcsr_data_release 10477 10.7 1.600 2.481 1.600 2.481 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.043 2.045 rebuild_ks_matrix 3 7.3 0.000 0.000 2.020 2.022 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.033 2.020 2.022 dbcsr_finalize 304 7.8 0.050 0.061 1.812 2.019 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.377000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2743.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 4.675539E+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 0.041 0.056 100.404 100.406 qs_energies 1 2.0 0.000 0.000 99.508 99.513 ls_scf 1 3.0 0.000 0.000 97.574 97.584 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.883 79.110 ls_scf_main 1 4.0 0.000 0.000 62.787 62.788 multiply_cannon 111 7.7 0.101 0.248 55.753 60.697 density_matrix_trs4 2 5.0 0.002 0.003 55.616 55.696 multiply_cannon_loop 111 8.7 0.069 0.077 51.318 53.580 mp_waitall_1 5436 11.0 27.284 32.080 27.284 32.080 ls_scf_init_scf 1 4.0 0.000 0.000 31.140 31.145 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.898 29.938 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.711 27.717 multiply_cannon_multrec 444 9.7 14.095 16.041 21.140 23.482 make_m2s 222 7.7 0.004 0.005 18.035 20.473 make_images 222 8.7 3.735 4.426 17.974 20.413 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.775 16.905 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.028 14.236 make_images_data 222 9.7 0.003 0.004 10.279 12.526 hybrid_alltoall_any 227 10.6 0.786 3.756 10.051 12.473 multiply_cannon_sync_h2d 444 9.7 6.553 7.956 6.553 7.956 dbcsr_mm_accdrv_process 3003 10.4 0.191 0.406 6.751 7.860 dbcsr_mm_accdrv_process_sort 3003 11.4 6.420 7.511 6.420 7.511 mp_allgather_i34 111 8.7 2.670 6.992 2.670 6.992 arnoldi_extremal 4 6.8 0.000 0.000 5.960 5.968 arnoldi_normal_ev 4 7.8 0.001 0.005 5.960 5.968 build_subspace 16 8.4 0.015 0.020 5.568 5.581 mp_sum_l 807 5.4 3.155 4.939 3.155 4.939 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.601 4.775 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.205 4.407 dbcsr_matrix_vector_mult_local 304 10.0 3.687 4.161 3.689 4.163 make_images_sizes 222 9.7 0.000 0.000 1.086 3.730 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.633 3.730 mp_alltoall_i44 222 10.7 1.086 3.729 1.086 3.729 calculate_norms 792 9.8 3.535 3.703 3.535 3.703 mp_irecv_dv 1241 11.2 1.614 3.685 1.614 3.685 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.566 3.666 ls_scf_post 1 4.0 0.000 0.000 3.647 3.651 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.167 3.552 ls_scf_store_result 1 5.0 0.000 0.000 3.433 3.472 dbcsr_finalize 304 7.8 0.062 0.078 2.198 2.281 dbcsr_merge_all 275 8.9 0.473 0.523 2.050 2.119 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.095 2.097 rebuild_ks_matrix 3 7.3 0.000 0.000 2.060 2.062 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.060 2.062 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.406000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3740.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_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 8.789914E+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 0.078 0.098 109.175 109.176 qs_energies 1 2.0 0.000 0.000 107.716 107.735 ls_scf 1 3.0 0.000 0.000 104.799 104.818 dbcsr_multiply_generic 111 6.7 0.023 0.027 78.211 78.315 ls_scf_main 1 4.0 0.000 0.000 66.498 66.500 density_matrix_trs4 2 5.0 0.002 0.003 57.226 57.290 multiply_cannon 111 7.7 0.109 0.229 50.435 52.149 multiply_cannon_loop 111 8.7 0.068 0.070 47.021 48.024 ls_scf_init_scf 1 4.0 0.000 0.000 34.609 34.610 ls_scf_init_matrix_S 1 5.0 0.000 0.001 33.062 33.072 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.988 30.000 mp_waitall_1 4527 11.1 22.994 26.969 22.994 26.969 make_m2s 222 7.7 0.005 0.005 24.082 25.018 make_images 222 8.7 4.598 4.988 23.976 24.910 multiply_cannon_multrec 444 9.7 17.816 18.448 22.444 22.829 hybrid_alltoall_any 227 10.6 1.661 3.618 13.004 15.953 make_images_data 222 9.7 0.003 0.003 13.295 15.710 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.113 11.997 multiply_cannon_sync_h2d 444 9.7 8.846 8.893 8.846 8.893 arnoldi_extremal 4 6.8 0.000 0.000 7.537 7.553 arnoldi_normal_ev 4 7.8 0.002 0.009 7.537 7.553 build_subspace 16 8.4 0.025 0.035 6.987 7.001 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.522 5.682 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.295 5.550 dbcsr_matrix_vector_mult_local 304 10.0 5.023 5.338 5.025 5.341 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.193 5.287 dbcsr_mm_accdrv_process 1814 10.4 0.184 0.323 4.454 4.553 dbcsr_mm_accdrv_process_sort 1814 11.4 4.127 4.254 4.127 4.254 ls_scf_post 1 4.0 0.000 0.000 3.691 3.710 make_images_sizes 222 9.7 0.000 0.000 1.444 3.679 mp_alltoall_i44 222 10.7 1.443 3.679 1.443 3.679 ls_scf_store_result 1 5.0 0.000 0.000 3.442 3.449 mp_allgather_i34 111 8.7 1.061 3.409 1.061 3.409 calculate_norms 792 9.8 3.242 3.276 3.242 3.276 dbcsr_finalize 304 7.8 0.082 0.089 3.078 3.128 dbcsr_complete_redistribute 5 7.6 1.433 1.478 2.780 2.930 dbcsr_merge_all 275 8.9 0.893 0.924 2.864 2.909 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.886 2.886 dbcsr_data_release 12724 10.6 2.325 2.876 2.325 2.876 matrix_ls_to_qs 2 6.0 0.000 0.000 2.424 2.582 dbcsr_sort_data 325 11.1 2.442 2.498 2.442 2.498 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.472 2.474 rebuild_ks_matrix 3 7.3 0.000 0.000 2.407 2.408 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.407 2.408 mp_sum_l 807 5.4 1.364 2.364 1.364 2.364 dbcsr_new_transposed 4 7.5 0.244 0.252 2.297 2.310 dbcsr_frobenius_norm 74 6.6 2.056 2.137 2.190 2.226 mp_alltoall_d11v 48 9.2 2.120 2.212 2.120 2.212 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.210 dbcsr_add_anytype 103 7.2 0.860 0.892 2.134 2.209 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.176000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6939.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dc34ec903ce29fa3e138f690b3e7fbdf40732b94_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 586.133504E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 897105232. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.049 273.770 273.772 qs_mol_dyn_low 1 2.0 0.003 0.016 272.740 272.756 qs_forces 5 3.8 0.005 0.007 272.646 272.648 qs_energies 5 4.8 0.001 0.023 269.300 269.327 scf_env_do_scf 5 5.8 0.000 0.001 254.809 254.813 scf_env_do_scf_inner_loop 105 6.6 0.008 0.057 221.658 221.660 qs_scf_new_mos 105 7.6 0.000 0.001 171.924 172.144 qs_scf_loop_do_ot 105 8.6 0.001 0.001 171.923 172.143 ot_scf_mini 105 9.6 0.003 0.003 161.829 162.054 dbcsr_multiply_generic 1445 12.2 0.132 0.147 134.373 135.605 velocity_verlet 4 3.0 0.000 0.001 117.598 117.599 multiply_cannon 1445 13.2 0.277 0.289 113.294 116.829 multiply_cannon_loop 1445 14.2 2.370 2.492 110.874 113.951 qs_ot_get_p 112 10.4 0.001 0.001 69.562 69.821 ot_mini 105 10.6 0.001 0.001 62.003 62.120 qs_ot_p2m_diag 40 11.0 0.020 0.030 57.660 57.786 cp_dbcsr_syevd 40 12.0 0.002 0.002 54.331 54.333 cp_fm_syevd 40 13.0 0.000 0.000 48.446 48.609 mp_waitall_1 488190 16.1 37.540 47.681 37.540 47.681 multiply_cannon_multrec 69360 15.2 31.766 38.105 39.497 45.366 cp_fm_redistribute_end 40 14.0 21.570 43.052 21.578 43.058 cp_fm_syevd_base 40 14.0 21.462 42.948 21.462 42.948 qs_ot_get_derivative 55 11.6 0.001 0.001 40.301 40.476 multiply_cannon_metrocomm3 69360 15.2 0.191 0.200 25.739 37.681 multiply_cannon_sync_h2d 69360 15.2 30.321 34.804 30.321 34.804 rebuild_ks_matrix 110 8.4 0.000 0.001 32.990 33.188 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.022 32.990 33.188 init_scf_loop 7 6.6 0.000 0.000 33.106 33.108 qs_ks_update_qs_env 112 7.6 0.001 0.001 30.275 30.457 prepare_preconditioner 7 7.6 0.000 0.000 27.658 27.694 make_preconditioner 7 8.6 0.000 0.000 27.658 27.694 qs_rho_update_rho_low 110 7.6 0.001 0.001 23.525 23.840 calculate_rho_elec 110 8.6 0.030 0.033 23.525 23.839 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.021 23.303 apply_single 62 13.6 0.000 0.000 23.021 23.303 ot_new_cg_direction 55 11.6 0.001 0.001 21.006 21.008 rs_pw_transfer 690 11.5 0.011 0.012 19.229 20.472 make_full_inverse_cholesky 7 9.6 0.000 0.000 19.633 19.706 density_rs2pw 110 9.6 0.006 0.007 17.086 18.324 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.987 15.202 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.525 14.643 pw_transfer 1645 12.4 0.084 0.113 13.432 13.723 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 13.288 13.584 cp_fm_cholesky_invert 7 10.6 13.519 13.553 13.519 13.553 mp_sum_l 4684 12.4 12.411 13.326 12.411 13.326 calculate_dm_sparse 110 9.5 0.000 0.001 11.759 11.899 sum_up_and_integrate 60 10.3 0.028 0.031 11.808 11.818 integrate_v_rspace 60 11.3 0.002 0.002 11.780 11.791 init_scf_run 5 5.8 0.000 0.001 11.442 11.443 scf_env_initial_rho_setup 5 6.8 0.002 0.004 11.442 11.443 fft_wrap_pw1pw2_240 915 15.0 1.204 1.300 11.123 11.383 qs_vxc_create 110 10.4 0.005 0.052 11.066 11.114 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.889 10.957 check_diag 80 13.5 8.587 8.855 10.617 10.765 fft3d_pb 915 16.0 2.373 2.658 9.176 9.542 make_m2s 2890 13.2 0.076 0.082 8.193 8.929 multiply_cannon_metrocomm1 69360 15.2 0.089 0.097 4.637 8.850 make_images 2890 14.2 0.243 0.262 8.090 8.826 dbcsr_mm_accdrv_process 154766 15.8 3.998 4.179 7.601 8.428 xc_rho_set_and_dset_create 110 12.4 0.076 0.099 7.689 7.945 potential_pw2rs 60 12.3 0.003 0.003 7.629 7.679 make_full_single_inverse 7 9.6 0.001 0.001 7.627 7.664 xc_vxc_pw_create 60 11.3 0.038 0.049 7.499 7.548 rs_pw_transfer_RS2PW_30 110 11.6 1.564 1.650 6.830 7.306 xc_pw_derive 510 13.4 0.006 0.007 6.745 6.838 mp_alltoall_z22v 2340 17.7 6.312 6.822 6.312 6.822 mp_sendrecv_dv 168740 12.6 6.634 6.774 6.634 6.774 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 6.311 6.326 calculate_first_density_matrix 1 7.0 0.000 0.000 6.175 6.194 acc_transpose_blocks 69360 15.2 0.356 0.393 5.500 5.870 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 5.709 5.761 mp_waitany 7680 13.5 4.580 5.671 4.580 5.671 cp_fm_cholesky_decompose 14 10.2 5.489 5.496 5.489 5.496 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=273.772000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.200000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: dc34ec903ce29fa3e138f690b3e7fbdf40732b94 Summary: empty Status: OK