=== 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: 0735bf4f46c35c349a3248eee1d7f7897895517a ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/01 job id: 49413381 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/02 job id: 49413383 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/03 job id: 49413385 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/04 job id: 49413387 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/05 job id: 49413389 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/06 job id: 49413391 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/07 job id: 49413393 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/08 job id: 49413395 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/09 job id: 49413398 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/10 job id: 49413400 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/11 job id: 49413402 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/12 job id: 49413404 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/13 job id: 49413406 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/14 job id: 49413408 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/15 job id: 49413410 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/16 job id: 49413412 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/17 job id: 49413414 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/18 job id: 49413416 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/19 job id: 49413418 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/20 job id: 49413420 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/21 job id: 49413422 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/22 job id: 49413424 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/23 job id: 49413426 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/24 job id: 49413428 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/25 job id: 49413430 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/26 job id: 49413432 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/27 job id: 49413434 --- 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/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.034 133.385 133.386 farming_run 1 2.0 132.856 132.857 133.351 133.354 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.502503E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.023 114.955 114.955 qs_energies 1 2.0 0.000 0.000 114.762 114.764 mp2_main 1 3.0 0.000 0.000 112.717 112.718 mp2_gpw_main 1 4.0 0.027 0.033 111.728 111.729 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.689 93.121 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.612 55.045 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.013 46.154 get_2c_integrals 1 6.0 0.008 0.009 37.282 37.904 integrate_v_rspace 273 8.0 0.436 0.454 24.617 29.466 pw_transfer 6555 10.6 0.374 0.391 26.843 27.421 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 25.470 26.151 grid_integrate_task_list 273 9.0 20.533 25.833 20.533 25.833 fft_wrap_pw1pw2_100 2178 12.4 1.145 1.364 23.029 23.703 compute_2c_integrals 1 7.0 0.002 0.003 19.473 19.473 compute_2c_integrals_loop_lm 1 8.0 0.004 0.004 18.652 19.199 mp2_eri_2c_integrate_gpw 1 9.0 2.379 2.433 18.648 19.196 rpa_ri_compute_en 1 5.0 0.019 0.030 18.923 19.128 cp_fm_cholesky_decompose 12 8.2 17.742 18.410 17.742 18.410 cholesky_decomp 1 7.0 0.000 0.000 16.659 17.319 fft3d_s 5443 13.4 16.144 16.599 16.166 16.622 ao_to_mo_and_store_B_mult_1 272 7.0 10.770 15.322 10.770 15.322 calculate_wavefunction 272 8.0 5.398 5.547 12.316 13.006 rpa_num_int 1 6.0 0.000 0.006 10.602 10.603 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.577 10.589 calc_mat_Q 8 8.0 0.000 0.000 9.446 9.526 contract_S_to_Q 8 9.0 0.000 0.000 8.868 8.950 calc_potential_gpw 544 9.5 0.005 0.005 8.191 8.722 parallel_gemm_fm 14 9.1 0.000 0.000 8.455 8.550 parallel_gemm_fm_cosma 14 10.1 8.455 8.550 8.455 8.550 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.100 8.474 potential_pw2rs 545 10.0 0.107 0.108 7.532 8.132 create_integ_mat 1 6.0 0.006 0.008 7.790 7.790 collocate_single_gaussian 272 10.0 0.039 0.042 7.371 7.644 array2fm 1 7.0 0.000 0.000 6.737 7.261 pw_scatter_s 2720 13.7 4.346 4.625 4.346 4.625 pw_gather_s 2722 13.2 3.439 3.645 3.439 3.645 array2fm_buffer_send 1 8.0 2.954 3.168 2.954 3.168 pw_poisson_solve 545 10.5 1.120 1.198 2.200 2.449 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.728197, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2816.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.036 420.861 420.862 farming_run 1 2.0 420.066 420.070 420.827 420.829 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.245913E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 3951172. 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 0.011 0.032 217.593 217.593 qs_energies 1 2.0 0.000 0.000 217.358 217.371 scf_env_do_scf 1 3.0 0.000 0.000 115.362 115.362 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.463 114.471 rebuild_ks_matrix 4 6.0 0.000 0.000 114.462 114.470 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 114.462 114.470 hfx_ks_matrix 4 8.0 0.001 0.001 114.113 114.117 integrate_four_center 4 9.0 0.151 0.465 114.112 114.117 integrate_four_center_main 4 10.0 0.137 0.703 102.020 105.434 integrate_four_center_bin 263 11.0 101.883 105.219 101.883 105.219 mp2_main 1 3.0 0.000 0.000 101.708 101.721 mp2_gpw_main 1 4.0 0.048 0.072 100.865 100.882 init_scf_loop 1 4.0 0.000 0.000 96.752 96.752 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.001 75.045 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.824 54.868 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.166 41.214 46.575 integrate_v_rspace 95 8.0 0.395 0.566 27.681 32.830 pw_transfer 2240 10.6 0.143 0.165 29.550 29.989 fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.538 28.934 mp2_ri_gpw_compute_en 1 5.0 0.055 0.071 26.703 28.847 grid_integrate_task_list 95 9.0 23.101 28.465 23.101 28.465 fft_wrap_pw1pw2_100 730 12.4 1.321 1.466 26.274 26.635 ao_to_mo_and_store_B_mult_1 91 7.0 10.937 25.972 10.937 25.972 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.895 25.012 25.022 get_2c_integrals 1 6.0 0.000 0.000 20.096 20.112 compute_2c_integrals 1 7.0 0.002 0.003 19.072 19.076 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.739 18.952 mp2_eri_2c_integrate_gpw 1 9.0 1.728 1.876 18.738 18.952 fft3d_s 1823 13.4 18.474 18.900 18.488 18.914 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.608 18.608 calculate_wavefunction 91 8.0 2.017 2.055 9.625 9.879 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.586 8.806 9.313 potential_pw2rs 186 10.0 0.034 0.036 8.442 9.068 local_gemm 172 8.0 8.250 8.727 8.250 8.727 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.230 8.587 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.518 7.991 8.382 calc_potential_gpw 182 9.5 0.002 0.002 7.963 8.190 collocate_single_gaussian 91 10.0 0.017 0.021 7.791 8.000 mp_sync 37 10.5 4.036 7.038 4.036 7.038 integrate_four_center_load 4 10.0 0.000 0.000 6.776 6.780 hfx_load_balance 1 11.0 0.000 0.000 6.776 6.780 mp_sendrecv_dm3 2068 8.0 6.023 6.448 6.023 6.448 mp2_ri_gpw_compute_en_ener 172 7.0 6.332 6.378 6.332 6.378 pw_gather_s 912 13.2 4.456 5.131 4.456 5.131 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.863939, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1505.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.907008E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 280563. 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 0.013 0.033 49.452 49.453 qs_mol_dyn_low 1 2.0 0.003 0.003 49.164 49.172 qs_forces 11 3.9 0.009 0.022 49.103 49.104 qs_energies 11 4.9 0.002 0.003 47.645 47.660 scf_env_do_scf 11 5.9 0.000 0.001 41.578 41.578 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 39.541 39.541 dbcsr_multiply_generic 2286 12.5 0.094 0.099 29.888 30.306 qs_scf_new_mos 108 7.5 0.000 0.001 29.554 29.817 qs_scf_loop_do_ot 108 8.5 0.000 0.001 29.554 29.816 ot_scf_mini 108 9.5 0.002 0.002 28.048 28.218 multiply_cannon 2286 13.5 0.182 0.191 24.572 25.975 multiply_cannon_loop 2286 14.5 1.745 1.831 23.899 25.275 velocity_verlet 10 3.0 0.001 0.002 23.369 23.369 ot_mini 108 10.5 0.001 0.001 16.544 16.793 qs_ot_get_derivative 108 11.5 0.001 0.001 13.771 13.952 mp_waitall_1 245248 16.5 6.456 12.547 6.456 12.547 multiply_cannon_multrec 54864 15.5 3.966 6.127 7.901 11.376 multiply_cannon_metrocomm3 54864 15.5 0.075 0.081 4.745 11.364 rebuild_ks_matrix 119 8.3 0.000 0.000 7.877 8.018 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.877 8.017 qs_ot_get_p 119 10.4 0.001 0.001 7.305 7.554 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.940 7.065 multiply_cannon_sync_h2d 54864 15.5 5.461 5.922 5.461 5.922 dbcsr_mm_accdrv_process 76910 16.1 1.678 2.660 3.849 5.488 mp_sum_l 7287 12.8 3.310 5.167 3.310 5.167 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.587 5.029 qs_ot_p2m_diag 50 11.0 0.004 0.006 4.958 4.991 init_scf_run 11 5.9 0.000 0.001 4.767 4.767 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.767 4.767 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.601 4.705 sum_up_and_integrate 119 10.3 0.001 0.002 4.542 4.548 integrate_v_rspace 119 11.3 0.002 0.002 4.531 4.538 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.313 4.313 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.082 4.175 calculate_rho_elec 119 8.7 0.011 0.016 4.081 4.174 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.100 4.101 cp_fm_redistribute_end 50 14.0 2.093 4.073 2.100 4.077 cp_fm_diag_elpa_base 50 14.0 1.971 3.979 1.975 3.987 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.866 3.053 apply_single 119 13.6 0.000 0.000 2.865 3.053 calculate_dm_sparse 119 9.5 0.000 0.000 2.802 2.925 jit_kernel_multiply 13 15.8 2.111 2.744 2.111 2.744 calculate_first_density_matrix 1 7.0 0.000 0.000 2.670 2.672 acc_transpose_blocks 54864 15.5 0.216 0.240 2.108 2.616 ot_diis_step 108 11.5 0.006 0.006 2.576 2.577 density_rs2pw 119 9.7 0.004 0.004 2.259 2.344 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.175 2.178 grid_integrate_task_list 119 12.3 2.007 2.119 2.007 2.119 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.013 2.056 wfi_extrapolate 11 7.9 0.001 0.001 2.029 2.029 init_scf_loop 11 6.9 0.000 0.000 2.016 2.016 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.958 1.997 potential_pw2rs 119 12.3 0.004 0.004 1.919 1.947 pw_transfer 1439 11.6 0.051 0.056 1.749 1.826 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.674 1.752 make_m2s 4572 13.5 0.053 0.055 1.686 1.728 multiply_cannon_metrocomm1 54864 15.5 0.058 0.064 0.976 1.678 mp_sum_d 4135 12.0 1.053 1.677 1.053 1.677 make_images 4572 14.5 0.134 0.139 1.604 1.646 transfer_rs2pw 487 10.6 0.005 0.006 1.434 1.522 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.459 1.473 fft3d_ps 1201 14.6 0.370 0.478 1.389 1.465 mp_waitany 12084 13.8 1.244 1.429 1.244 1.429 transfer_pw2rs 487 13.2 0.006 0.007 1.403 1.428 grid_collocate_task_list 119 9.7 1.348 1.416 1.348 1.416 fft_wrap_pw1pw2_140 487 13.2 0.140 0.154 1.309 1.390 mp_alltoall_d11v 2130 13.8 1.186 1.344 1.186 1.344 acc_transpose_blocks_sync 164592 16.5 1.107 1.340 1.107 1.340 parallel_gemm_fm 81 9.0 0.000 0.000 1.080 1.084 parallel_gemm_fm_cosma 81 10.0 1.080 1.084 1.080 1.084 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.982 0.998 acc_transpose_blocks_kernels 54864 16.5 0.232 0.361 0.742 0.997 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=49.453000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.363636, yerr=0.979121 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 488.058880E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 785480. 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 0.019 0.035 38.647 38.648 qs_mol_dyn_low 1 2.0 0.003 0.003 38.398 38.406 qs_forces 11 3.9 0.002 0.003 38.335 38.336 qs_energies 11 4.9 0.003 0.004 36.679 36.682 scf_env_do_scf 11 5.9 0.000 0.001 31.280 31.280 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.895 28.895 dbcsr_multiply_generic 2286 12.5 0.102 0.104 22.106 22.448 qs_scf_new_mos 108 7.5 0.001 0.001 20.412 20.640 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.411 20.639 ot_scf_mini 108 9.5 0.002 0.003 19.483 19.648 multiply_cannon 2286 13.5 0.207 0.215 17.086 18.604 velocity_verlet 10 3.0 0.002 0.002 18.118 18.119 multiply_cannon_loop 2286 14.5 1.182 1.246 15.926 17.328 ot_mini 108 10.5 0.001 0.001 12.046 12.278 mp_waitall_1 200699 16.5 5.514 10.707 5.514 10.707 qs_ot_get_derivative 108 11.5 0.001 0.001 9.690 9.857 multiply_cannon_metrocomm3 27432 15.5 0.071 0.075 4.079 9.491 multiply_cannon_multrec 27432 15.5 1.822 4.112 6.305 9.035 rebuild_ks_matrix 119 8.3 0.000 0.000 6.711 6.848 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.710 6.848 dbcsr_mm_accdrv_process 47894 16.0 3.588 5.823 4.405 6.520 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.902 6.027 qs_ot_get_p 119 10.4 0.001 0.001 4.526 4.748 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.696 4.547 init_scf_run 11 5.9 0.000 0.001 4.219 4.219 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.219 4.219 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.999 4.047 apply_single 119 13.6 0.000 0.000 2.999 4.046 mp_sum_l 7287 12.8 1.978 4.040 1.978 4.040 sum_up_and_integrate 119 10.3 0.001 0.001 3.624 3.630 integrate_v_rspace 119 11.3 0.002 0.003 3.610 3.617 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.529 3.556 calculate_rho_elec 119 8.7 0.021 0.024 3.529 3.555 qs_ot_p2m_diag 50 11.0 0.008 0.013 2.928 2.946 make_m2s 4572 13.5 0.052 0.053 2.584 2.923 make_images 4572 14.5 0.208 0.252 2.495 2.837 calculate_first_density_matrix 1 7.0 0.000 0.000 2.729 2.730 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.533 2.533 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.280 2.368 init_scf_loop 11 6.9 0.000 0.000 2.365 2.366 jit_kernel_multiply 11 16.5 0.759 2.328 0.759 2.328 ot_diis_step 108 11.5 0.011 0.011 2.308 2.309 multiply_cannon_sync_h2d 27432 15.5 1.708 2.255 1.708 2.255 calculate_dm_sparse 119 9.5 0.000 0.001 2.165 2.248 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.225 2.226 cp_fm_redistribute_end 50 14.0 1.128 2.202 1.131 2.204 cp_fm_diag_elpa_base 50 14.0 1.042 2.113 1.070 2.151 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.005 2.007 acc_transpose_blocks 27432 15.5 0.114 0.119 1.637 1.980 grid_integrate_task_list 119 12.3 1.838 1.926 1.838 1.926 density_rs2pw 119 9.7 0.004 0.004 1.830 1.892 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.786 1.827 pw_transfer 1439 11.6 0.064 0.069 1.789 1.820 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.698 1.730 make_images_data 4572 15.5 0.047 0.054 1.225 1.571 prepare_preconditioner 11 7.9 0.000 0.000 1.479 1.506 make_preconditioner 11 8.9 0.000 0.000 1.479 1.506 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.088 1.454 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.387 1.445 wfi_extrapolate 11 7.9 0.001 0.001 1.434 1.434 fft_wrap_pw1pw2_140 487 13.2 0.160 0.169 1.363 1.395 potential_pw2rs 119 12.3 0.006 0.006 1.377 1.383 fft3d_ps 1201 14.6 0.516 0.574 1.333 1.359 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.343 1.351 grid_collocate_task_list 119 9.7 1.288 1.340 1.288 1.340 mp_alltoall_d11v 2130 13.8 1.171 1.278 1.171 1.278 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.190 1.236 transfer_rs2pw 487 10.6 0.005 0.005 1.022 1.090 mp_sum_d 4135 12.0 0.524 1.000 0.524 1.000 mp_allgather_i34 2286 14.5 0.585 0.977 0.585 0.977 acc_transpose_blocks_sync 82296 16.5 0.810 0.933 0.810 0.933 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.920 0.921 acc_transpose_blocks_kernels 27432 16.5 0.188 0.275 0.688 0.904 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.864 0.877 transfer_pw2rs 487 13.2 0.005 0.006 0.861 0.865 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.648000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.272727, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.716288E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.253 31.726 31.946 qs_mol_dyn_low 1 2.0 0.003 0.003 31.380 31.481 qs_forces 11 3.9 0.002 0.003 31.312 31.312 qs_energies 11 4.9 0.002 0.002 29.769 29.770 scf_env_do_scf 11 5.9 0.000 0.001 25.156 25.156 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 22.762 22.762 dbcsr_multiply_generic 2286 12.5 0.097 0.099 16.767 16.852 qs_scf_new_mos 108 7.5 0.001 0.001 15.214 15.231 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.214 15.230 velocity_verlet 10 3.0 0.001 0.002 14.985 14.987 ot_scf_mini 108 9.5 0.002 0.002 14.456 14.474 multiply_cannon 2286 13.5 0.192 0.198 13.550 14.376 multiply_cannon_loop 2286 14.5 0.860 0.922 12.777 13.641 ot_mini 108 10.5 0.001 0.001 8.973 8.993 qs_ot_get_derivative 108 11.5 0.001 0.001 7.481 7.499 multiply_cannon_multrec 18288 15.5 1.882 2.971 6.934 7.321 rebuild_ks_matrix 119 8.3 0.000 0.000 5.898 5.918 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.898 5.918 dbcsr_mm_accdrv_process 38222 16.0 4.889 5.711 4.960 5.776 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.185 5.203 mp_waitall_1 158411 16.6 2.523 3.746 2.523 3.746 sum_up_and_integrate 119 10.3 0.001 0.001 3.502 3.508 integrate_v_rspace 119 11.3 0.002 0.003 3.490 3.497 init_scf_run 11 5.9 0.000 0.001 3.416 3.416 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.416 3.416 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.790 3.410 qs_ot_get_p 119 10.4 0.001 0.001 3.272 3.290 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.194 3.201 calculate_rho_elec 119 8.7 0.031 0.031 3.194 3.201 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.386 2.459 init_scf_loop 11 6.9 0.000 0.000 2.377 2.377 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.035 2.358 apply_single 119 13.6 0.000 0.000 2.035 2.358 calculate_first_density_matrix 1 7.0 0.000 0.001 2.216 2.218 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.177 2.183 make_m2s 4572 13.5 0.044 0.045 1.780 1.923 grid_integrate_task_list 119 12.3 1.811 1.905 1.811 1.905 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.885 1.885 calculate_dm_sparse 119 9.5 0.000 0.001 1.842 1.851 make_images 4572 14.5 0.193 0.206 1.695 1.837 density_rs2pw 119 9.7 0.004 0.004 1.762 1.824 pw_transfer 1439 11.6 0.065 0.069 1.786 1.794 acc_transpose_blocks 18288 15.5 0.079 0.081 1.633 1.752 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.694 1.705 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.680 1.690 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.676 1.678 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.646 1.657 cp_fm_diag_elpa_base 50 14.0 1.623 1.634 1.644 1.656 prepare_preconditioner 11 7.9 0.000 0.000 1.629 1.632 make_preconditioner 11 8.9 0.000 0.000 1.629 1.632 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.489 1.568 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.527 1.534 ot_diis_step 108 11.5 0.011 0.011 1.477 1.477 mp_sum_l 7287 12.8 1.042 1.432 1.042 1.432 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.375 1.389 grid_collocate_task_list 119 9.7 1.234 1.314 1.234 1.314 potential_pw2rs 119 12.3 0.007 0.009 1.301 1.304 fft3d_ps 1201 14.6 0.525 0.544 1.263 1.272 multiply_cannon_sync_h2d 18288 15.5 1.024 1.200 1.024 1.200 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.181 1.185 wfi_extrapolate 11 7.9 0.001 0.001 1.147 1.147 transfer_rs2pw 487 10.6 0.005 0.005 0.951 1.015 qs_energies_init_hamiltonians 11 5.9 0.015 0.017 0.966 0.967 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.939 0.956 make_images_data 4572 15.5 0.047 0.051 0.770 0.942 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.667 0.872 acc_transpose_blocks_sync 54864 16.5 0.748 0.861 0.748 0.861 acc_transpose_blocks_kernels 18288 16.5 0.217 0.224 0.786 0.795 transfer_pw2rs 487 13.2 0.004 0.004 0.791 0.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.781 0.784 mp_alltoall_d11v 2130 13.8 0.652 0.732 0.652 0.732 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.674 0.729 cp_fm_cholesky_invert 11 10.9 0.684 0.689 0.684 0.689 mp_alltoall_z22v 1201 16.6 0.591 0.661 0.591 0.661 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.946000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.000000, yerr=1.651446 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 558.948352E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.026 36.712 36.713 qs_mol_dyn_low 1 2.0 0.003 0.003 36.542 36.550 qs_forces 11 3.9 0.002 0.003 36.370 36.374 qs_energies 11 4.9 0.005 0.005 34.650 34.662 scf_env_do_scf 11 5.9 0.000 0.001 29.605 29.606 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.236 26.236 dbcsr_multiply_generic 2286 12.5 0.100 0.104 20.056 20.254 velocity_verlet 10 3.0 0.002 0.002 18.616 18.623 qs_scf_new_mos 108 7.5 0.001 0.001 18.104 18.159 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.104 18.159 ot_scf_mini 108 9.5 0.002 0.003 17.073 17.129 multiply_cannon 2286 13.5 0.226 0.245 16.302 16.725 multiply_cannon_loop 2286 14.5 1.559 1.611 15.344 15.675 ot_mini 108 10.5 0.001 0.001 10.573 10.638 multiply_cannon_multrec 27432 15.5 2.477 3.137 9.016 9.314 qs_ot_get_derivative 108 11.5 0.001 0.001 8.711 8.768 dbcsr_mm_accdrv_process 47916 15.9 5.834 7.482 6.439 7.781 rebuild_ks_matrix 119 8.3 0.000 0.000 6.350 6.405 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.350 6.405 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.629 5.677 qs_ot_get_p 119 10.4 0.001 0.001 3.631 3.702 init_scf_run 11 5.9 0.000 0.001 3.662 3.662 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.661 3.662 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.085 3.532 sum_up_and_integrate 119 10.3 0.001 0.001 3.523 3.530 integrate_v_rspace 119 11.3 0.002 0.003 3.511 3.519 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.391 3.429 calculate_rho_elec 119 8.7 0.040 0.046 3.391 3.429 init_scf_loop 11 6.9 0.000 0.000 3.350 3.351 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.160 2.601 apply_single 119 13.6 0.000 0.000 2.160 2.601 acc_transpose_blocks 27432 15.5 0.120 0.125 2.471 2.565 prepare_preconditioner 11 7.9 0.000 0.000 2.520 2.529 make_preconditioner 11 8.9 0.000 0.000 2.520 2.529 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.122 2.449 make_m2s 4572 13.5 0.054 0.056 2.320 2.438 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.346 2.376 make_images 4572 14.5 0.274 0.335 2.211 2.327 mp_waitall_1 137007 16.6 1.908 2.277 1.908 2.277 calculate_first_density_matrix 1 7.0 0.000 0.000 2.248 2.249 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.217 2.226 calculate_dm_sparse 119 9.5 0.000 0.001 2.141 2.191 pw_transfer 1439 11.6 0.065 0.068 1.937 1.973 density_rs2pw 119 9.7 0.004 0.004 1.841 1.945 grid_integrate_task_list 119 12.3 1.833 1.898 1.833 1.898 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.846 1.884 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.835 1.836 ot_diis_step 108 11.5 0.012 0.012 1.822 1.823 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.813 1.814 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.663 1.677 mp_sum_l 7287 12.8 1.004 1.641 1.004 1.641 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.570 1.579 cp_fm_diag_elpa_base 50 14.0 1.536 1.552 1.568 1.576 fft_wrap_pw1pw2_140 487 13.2 0.246 0.260 1.518 1.559 acc_transpose_blocks_sync 82296 16.5 1.475 1.544 1.475 1.544 jit_kernel_multiply 8 16.0 0.539 1.431 0.539 1.431 fft3d_ps 1201 14.6 0.553 0.602 1.365 1.389 wfi_extrapolate 11 7.9 0.001 0.001 1.359 1.359 grid_collocate_task_list 119 9.7 1.250 1.341 1.250 1.341 potential_pw2rs 119 12.3 0.009 0.009 1.325 1.328 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.301 1.316 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.240 1.248 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.800 1.173 cp_fm_upper_to_full 72 14.2 0.813 1.157 0.813 1.157 qs_energies_init_hamiltonians 11 5.9 0.025 0.026 1.115 1.120 transfer_rs2pw 487 10.6 0.004 0.005 0.960 1.054 dbcsr_complete_redistribute 329 12.2 0.119 0.144 0.775 1.048 make_images_data 4572 15.5 0.047 0.051 0.868 0.994 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.730 0.927 mp_alltoall_d11v 2130 13.8 0.738 0.902 0.738 0.902 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.875 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.847 0.869 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.568 0.836 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.810 0.816 transfer_pw2rs 487 13.2 0.004 0.004 0.767 0.769 cp_fm_cholesky_invert 11 10.9 0.735 0.738 0.735 0.738 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.713000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.909091, yerr=3.449757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 619.634688E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.061 28.768 28.799 qs_mol_dyn_low 1 2.0 0.003 0.003 28.080 28.609 qs_forces 11 3.9 0.002 0.002 27.982 27.985 qs_energies 11 4.9 0.009 0.011 26.289 26.294 scf_env_do_scf 11 5.9 0.000 0.001 21.598 21.598 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.145 19.145 velocity_verlet 10 3.0 0.003 0.003 14.545 14.548 dbcsr_multiply_generic 2286 12.5 0.099 0.103 12.859 12.953 qs_scf_new_mos 108 7.5 0.001 0.001 11.636 11.662 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.635 11.661 ot_scf_mini 108 9.5 0.002 0.002 10.932 10.956 multiply_cannon 2286 13.5 0.223 0.227 10.323 10.840 multiply_cannon_loop 2286 14.5 0.644 0.666 9.417 9.612 ot_mini 108 10.5 0.001 0.001 6.267 6.296 multiply_cannon_multrec 9144 15.5 1.651 1.844 5.898 6.080 rebuild_ks_matrix 119 8.3 0.000 0.000 5.686 5.710 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.686 5.709 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.058 5.078 qs_ot_get_derivative 108 11.5 0.001 0.001 4.994 5.018 dbcsr_mm_accdrv_process 12550 15.8 3.474 4.162 4.140 4.230 sum_up_and_integrate 119 10.3 0.001 0.001 3.383 3.387 integrate_v_rspace 119 11.3 0.003 0.003 3.372 3.377 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.270 3.278 calculate_rho_elec 119 8.7 0.060 0.061 3.270 3.278 init_scf_run 11 5.9 0.000 0.001 3.226 3.226 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.225 3.225 qs_ot_get_p 119 10.4 0.001 0.001 2.797 2.826 init_scf_loop 11 6.9 0.000 0.000 2.433 2.434 calculate_first_density_matrix 1 7.0 0.000 0.000 2.101 2.102 pw_transfer 1439 11.6 0.065 0.067 1.932 1.939 grid_integrate_task_list 119 12.3 1.869 1.933 1.869 1.933 make_m2s 4572 13.5 0.034 0.035 1.764 1.913 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.839 1.848 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.829 1.832 make_images 4572 14.5 0.271 0.301 1.674 1.821 calculate_dm_sparse 119 9.5 0.000 0.000 1.735 1.752 mp_waitall_1 115863 16.7 1.306 1.747 1.306 1.747 density_rs2pw 119 9.7 0.003 0.004 1.657 1.725 prepare_preconditioner 11 7.9 0.000 0.000 1.711 1.715 make_preconditioner 11 8.9 0.000 0.000 1.711 1.715 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.695 1.714 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.602 1.629 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.587 1.588 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.555 1.556 fft_wrap_pw1pw2_140 487 13.2 0.323 0.332 1.522 1.533 acc_transpose_blocks 9144 15.5 0.041 0.042 1.423 1.457 jit_kernel_multiply 8 15.2 0.627 1.409 0.627 1.409 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.358 1.370 grid_collocate_task_list 119 9.7 1.296 1.366 1.296 1.366 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.334 1.346 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.308 1.316 cp_fm_diag_elpa_base 50 14.0 1.281 1.297 1.306 1.314 ot_diis_step 108 11.5 0.013 0.013 1.262 1.262 fft3d_ps 1201 14.6 0.557 0.568 1.252 1.260 qs_energies_init_hamiltonians 11 5.9 0.011 0.016 1.241 1.244 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.204 1.236 apply_single 119 13.6 0.000 0.000 1.204 1.236 potential_pw2rs 119 12.3 0.010 0.011 1.195 1.198 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.127 1.131 wfi_extrapolate 11 7.9 0.001 0.001 1.075 1.075 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.751 0.956 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.925 make_images_data 4572 15.5 0.042 0.046 0.755 0.907 cp_fm_cholesky_invert 11 10.9 0.845 0.847 0.845 0.847 mp_alltoall_d11v 2130 13.8 0.775 0.829 0.775 0.829 transfer_rs2pw 487 10.6 0.004 0.004 0.759 0.827 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.812 0.818 acc_transpose_blocks_sync 27432 16.5 0.724 0.757 0.724 0.757 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.749 0.752 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.674 0.727 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.642 0.648 transfer_pw2rs 487 13.2 0.003 0.004 0.642 0.643 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.367 0.638 mp_allgather_i34 2286 14.5 0.223 0.635 0.223 0.635 md_output 10 3.0 0.000 0.000 0.040 0.602 mp_alltoall_z22v 1201 16.6 0.569 0.598 0.569 0.598 md_write_output 11 3.9 0.037 0.583 0.039 0.597 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.799000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=588.545455, yerr=3.916483 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 777.187328E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.045 41.694 41.698 qs_mol_dyn_low 1 2.0 0.003 0.003 41.454 41.461 qs_forces 11 3.9 0.002 0.002 41.380 41.385 qs_energies 11 4.9 0.002 0.002 39.412 39.420 scf_env_do_scf 11 5.9 0.001 0.001 33.871 33.871 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.147 26.148 velocity_verlet 10 3.0 0.002 0.005 23.611 23.618 dbcsr_multiply_generic 2286 12.5 0.100 0.103 18.655 18.885 qs_scf_new_mos 108 7.5 0.001 0.001 16.916 17.012 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.916 17.012 ot_scf_mini 108 9.5 0.002 0.002 15.773 15.872 multiply_cannon 2286 13.5 0.297 0.301 14.806 15.801 multiply_cannon_loop 2286 14.5 0.846 0.866 13.551 14.565 ot_mini 108 10.5 0.001 0.001 9.606 9.722 multiply_cannon_multrec 9144 15.5 3.388 4.712 8.725 8.823 init_scf_loop 11 6.9 0.000 0.000 7.698 7.698 qs_ot_get_derivative 108 11.5 0.001 0.001 7.543 7.642 rebuild_ks_matrix 119 8.3 0.000 0.000 6.988 7.129 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.988 7.128 prepare_preconditioner 11 7.9 0.000 0.000 6.759 6.771 make_preconditioner 11 8.9 0.000 0.000 6.759 6.771 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.320 6.650 dbcsr_mm_accdrv_process 12550 15.8 4.435 5.799 5.205 6.523 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.300 6.427 cp_fm_upper_to_full 72 14.2 3.165 4.549 3.165 4.549 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.940 3.944 calculate_rho_elec 119 8.7 0.118 0.121 3.940 3.944 sum_up_and_integrate 119 10.3 0.001 0.001 3.691 3.697 integrate_v_rspace 119 11.3 0.003 0.004 3.681 3.687 init_scf_run 11 5.9 0.000 0.001 3.484 3.484 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.483 3.483 qs_ot_get_p 119 10.4 0.001 0.001 3.254 3.388 mp_waitall_1 94719 16.7 2.147 3.182 2.147 3.182 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.727 3.160 dbcsr_complete_redistribute 329 12.2 0.287 0.290 1.972 2.800 pw_transfer 1439 11.6 0.068 0.069 2.534 2.539 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.255 2.519 apply_single 119 13.6 0.000 0.000 2.255 2.519 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.670 2.484 make_m2s 4572 13.5 0.037 0.038 2.313 2.481 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.436 2.441 make_images 4572 14.5 0.354 0.392 2.194 2.361 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.433 2.243 mp_alltoall_i22 627 13.8 1.411 2.238 1.411 2.238 calculate_dm_sparse 119 9.5 0.000 0.000 2.211 2.228 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.236 2.167 grid_integrate_task_list 119 12.3 2.075 2.085 2.075 2.085 fft_wrap_pw1pw2_140 487 13.2 0.575 0.579 2.071 2.078 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.010 2.060 calculate_first_density_matrix 1 7.0 0.000 0.000 2.048 2.050 ot_diis_step 108 11.5 0.014 0.014 2.038 2.038 density_rs2pw 119 9.7 0.003 0.004 1.978 1.992 qs_ot_p2m_diag 50 11.0 0.043 0.043 1.925 1.926 acc_transpose_blocks 9144 15.5 0.044 0.044 1.773 1.815 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.786 1.786 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.775 1.780 mp_sum_l 7287 12.8 0.991 1.703 0.991 1.703 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.576 1.576 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.539 1.575 fft3d_ps 1201 14.6 0.593 0.604 1.533 1.536 grid_collocate_task_list 119 9.7 1.518 1.527 1.518 1.527 cp_fm_cholesky_invert 11 10.9 1.388 1.391 1.388 1.391 wfi_extrapolate 11 7.9 0.001 0.001 1.373 1.373 hybrid_alltoall_any 4725 16.4 0.089 0.148 1.058 1.310 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.288 1.307 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.300 1.300 cp_fm_diag_elpa_base 50 14.0 1.155 1.208 1.298 1.299 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.235 1.241 potential_pw2rs 119 12.3 0.014 0.014 1.229 1.230 make_images_data 4572 15.5 0.046 0.049 0.995 1.201 mp_alltoall_d11v 2130 13.8 1.125 1.156 1.125 1.156 qs_env_update_s_mstruct 11 6.9 0.003 0.004 1.106 1.121 acc_transpose_blocks_sync 27432 16.5 1.075 1.112 1.075 1.112 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.987 1.025 qs_create_task_list 11 7.9 0.000 0.000 0.929 0.943 generate_qs_task_list 11 8.9 0.367 0.387 0.929 0.943 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.898 0.912 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.698000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=727.545455, yerr=16.261296 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 500.408320E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.028 79.095 79.097 qs_mol_dyn_low 1 2.0 0.003 0.003 78.837 78.847 qs_forces 11 3.9 0.003 0.004 78.763 78.769 qs_energies 11 4.9 0.002 0.003 75.921 75.954 scf_env_do_scf 11 5.9 0.000 0.001 67.162 67.164 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 61.746 61.746 dbcsr_multiply_generic 2055 12.4 0.108 0.111 49.268 49.590 qs_scf_new_mos 99 7.5 0.000 0.001 45.043 45.149 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.042 45.149 ot_scf_mini 99 9.5 0.002 0.002 42.774 42.863 multiply_cannon 2055 13.4 0.178 0.184 41.805 42.593 multiply_cannon_loop 2055 14.4 1.750 1.792 40.861 41.616 velocity_verlet 10 3.0 0.001 0.002 41.539 41.540 ot_mini 99 10.5 0.001 0.001 25.097 25.187 qs_ot_get_derivative 99 11.5 0.001 0.001 18.408 18.499 multiply_cannon_multrec 49320 15.4 11.589 12.273 17.445 18.350 rebuild_ks_matrix 110 8.3 0.000 0.001 14.327 14.452 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.326 14.452 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.558 12.676 mp_waitall_1 220248 16.4 9.820 10.897 9.820 10.897 multiply_cannon_sync_h2d 49320 15.4 9.783 10.234 9.783 10.234 qs_ot_get_p 110 10.4 0.001 0.001 9.372 9.497 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.151 7.618 apply_single 110 13.6 0.000 0.001 7.151 7.618 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.830 7.381 multiply_cannon_metrocomm3 49320 15.4 0.083 0.087 6.021 6.959 sum_up_and_integrate 110 10.3 0.002 0.002 6.889 6.902 integrate_v_rspace 110 11.3 0.003 0.003 6.864 6.883 init_scf_run 11 5.9 0.000 0.001 6.703 6.703 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.703 6.703 ot_diis_step 99 11.5 0.006 0.006 6.527 6.528 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.250 6.264 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.120 6.215 calculate_rho_elec 110 8.6 0.020 0.024 6.119 6.215 dbcsr_mm_accdrv_process 87628 16.1 2.907 3.057 5.727 6.059 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.500 5.500 init_scf_loop 11 6.9 0.000 0.000 5.391 5.391 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.129 5.183 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.951 4.972 cp_fm_diag_elpa_base 48 14.0 4.938 4.960 4.949 4.970 mp_sum_l 6594 12.7 3.214 4.050 3.214 4.050 wfi_extrapolate 11 7.9 0.001 0.001 4.006 4.006 make_m2s 4110 13.4 0.061 0.065 3.783 3.907 make_images 4110 14.4 0.177 0.189 3.688 3.814 calculate_dm_sparse 110 9.5 0.001 0.001 3.638 3.742 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.544 3.549 grid_integrate_task_list 110 12.3 3.266 3.406 3.266 3.406 density_rs2pw 110 9.6 0.004 0.005 3.201 3.374 prepare_preconditioner 11 7.9 0.000 0.000 3.247 3.268 make_preconditioner 11 8.9 0.000 0.000 3.247 3.268 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.208 3.256 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.049 3.107 multiply_cannon_metrocomm1 49320 15.4 0.066 0.068 2.051 3.104 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.039 3.093 pw_transfer 1331 11.6 0.055 0.071 2.961 3.036 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.873 2.951 calculate_first_density_matrix 1 7.0 0.000 0.001 2.591 2.604 jit_kernel_multiply 13 15.9 2.545 2.576 2.545 2.576 acc_transpose_blocks 49320 15.4 0.207 0.216 2.475 2.558 fft_wrap_pw1pw2_140 451 13.1 0.391 0.433 2.472 2.556 potential_pw2rs 110 12.3 0.005 0.006 2.510 2.525 mp_alltoall_d11v 2046 13.8 1.954 2.495 1.954 2.495 grid_collocate_task_list 110 9.6 2.157 2.290 2.157 2.290 fft3d_ps 1111 14.6 0.794 0.885 2.168 2.220 mp_waitany 14300 13.8 1.808 2.096 1.808 2.096 transfer_rs2pw 451 10.6 0.005 0.006 1.813 1.968 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.897 1.910 make_images_data 4110 15.4 0.043 0.046 1.716 1.854 hybrid_alltoall_any 4261 16.3 0.084 0.488 1.493 1.795 cp_fm_cholesky_invert 11 10.9 1.766 1.770 1.766 1.770 mp_sum_d 3889 11.9 1.271 1.716 1.271 1.716 transfer_pw2rs 451 13.1 0.006 0.007 1.701 1.709 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.657 1.708 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=79.097000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.558409 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 590.938112E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3669421. 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 0.015 0.038 68.287 68.289 qs_mol_dyn_low 1 2.0 0.003 0.003 68.011 68.021 qs_forces 11 3.9 0.003 0.003 67.941 67.942 qs_energies 11 4.9 0.002 0.002 64.626 64.630 scf_env_do_scf 11 5.9 0.000 0.001 56.240 56.243 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 48.749 48.749 dbcsr_multiply_generic 2055 12.4 0.118 0.123 37.800 37.947 velocity_verlet 10 3.0 0.001 0.002 35.799 35.800 qs_scf_new_mos 99 7.5 0.001 0.001 33.030 33.143 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.030 33.142 multiply_cannon 2055 13.4 0.223 0.243 31.296 32.411 ot_scf_mini 99 9.5 0.003 0.003 31.365 31.472 multiply_cannon_loop 2055 14.4 1.158 1.188 30.022 30.978 ot_mini 99 10.5 0.001 0.001 18.335 18.463 multiply_cannon_multrec 24660 15.4 7.007 8.804 14.023 15.736 rebuild_ks_matrix 110 8.3 0.000 0.001 13.461 13.561 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.461 13.561 qs_ot_get_derivative 99 11.5 0.001 0.001 12.495 12.605 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.837 11.925 mp_waitall_1 176588 16.5 7.435 10.045 7.435 10.045 multiply_cannon_metrocomm3 24660 15.4 0.072 0.073 5.110 7.638 init_scf_loop 11 6.9 0.000 0.000 7.457 7.458 multiply_cannon_sync_h2d 24660 15.4 6.431 7.330 6.431 7.330 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.524 7.244 apply_single 110 13.6 0.000 0.001 6.524 7.243 dbcsr_mm_accdrv_process 52282 16.1 5.464 6.239 6.847 7.169 qs_ot_get_p 110 10.4 0.001 0.001 6.379 6.573 sum_up_and_integrate 110 10.3 0.002 0.002 6.304 6.320 integrate_v_rspace 110 11.3 0.002 0.003 6.277 6.290 init_scf_run 11 5.9 0.000 0.001 6.040 6.040 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.040 6.040 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.811 5.821 calculate_rho_elec 110 8.6 0.039 0.047 5.810 5.821 ot_diis_step 99 11.5 0.010 0.011 5.794 5.794 prepare_preconditioner 11 7.9 0.000 0.000 5.461 5.481 make_preconditioner 11 8.9 0.000 0.000 5.461 5.481 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.698 5.417 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.010 5.160 make_m2s 4110 13.4 0.057 0.060 4.152 4.622 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.508 4.527 make_images 4110 14.4 0.408 0.465 4.042 4.507 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.043 4.043 pw_transfer 1331 11.6 0.066 0.071 3.488 3.625 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.382 3.518 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.483 3.497 cp_fm_diag_elpa_base 48 14.0 3.437 3.455 3.481 3.493 wfi_extrapolate 11 7.9 0.001 0.001 3.479 3.479 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.252 3.306 grid_integrate_task_list 110 12.3 3.160 3.305 3.160 3.305 density_rs2pw 110 9.6 0.004 0.005 3.063 3.239 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.222 3.224 fft_wrap_pw1pw2_140 451 13.1 0.461 0.476 2.910 3.051 calculate_dm_sparse 110 9.5 0.001 0.001 2.969 2.999 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.875 2.915 make_images_data 4110 15.4 0.048 0.052 2.262 2.758 hybrid_alltoall_any 4261 16.3 0.106 0.460 1.996 2.715 fft3d_ps 1111 14.6 1.109 1.334 2.476 2.628 cp_fm_cholesky_invert 11 10.9 2.506 2.512 2.506 2.512 calculate_first_density_matrix 1 7.0 0.000 0.001 2.464 2.468 mp_sum_l 6594 12.7 1.716 2.377 1.716 2.377 grid_collocate_task_list 110 9.6 2.166 2.322 2.166 2.322 potential_pw2rs 110 12.3 0.008 0.009 2.190 2.204 acc_transpose_blocks 24660 15.4 0.115 0.119 1.956 1.992 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.964 1.983 mp_alltoall_d11v 2046 13.8 1.783 1.976 1.783 1.976 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.843 1.844 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.779 1.796 jit_kernel_multiply 9 16.3 1.020 1.724 1.020 1.724 mp_allgather_i34 2055 14.4 0.584 1.596 0.584 1.596 transfer_rs2pw 451 10.6 0.006 0.007 1.390 1.586 multiply_cannon_metrocomm4 22605 15.4 0.079 0.082 0.765 1.549 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.548 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.491 dbcsr_complete_redistribute 325 12.2 0.259 0.323 1.194 1.457 mp_irecv_dv 57340 16.2 0.636 1.383 0.636 1.383 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.289000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.818182, yerr=6.712515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 668.397568E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.053 58.858 58.866 qs_mol_dyn_low 1 2.0 0.003 0.004 58.488 58.514 qs_forces 11 3.9 0.004 0.008 58.414 58.420 qs_energies 11 4.9 0.003 0.003 55.249 55.258 scf_env_do_scf 11 5.9 0.000 0.001 47.481 47.481 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.180 39.181 velocity_verlet 10 3.0 0.001 0.002 32.027 32.028 dbcsr_multiply_generic 2055 12.4 0.108 0.113 28.420 28.636 qs_scf_new_mos 99 7.5 0.001 0.001 24.725 24.829 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.725 24.829 ot_scf_mini 99 9.5 0.002 0.002 23.479 23.596 multiply_cannon 2055 13.4 0.213 0.225 22.329 23.518 multiply_cannon_loop 2055 14.4 0.817 0.857 21.179 22.128 ot_mini 99 10.5 0.001 0.001 13.529 13.645 rebuild_ks_matrix 110 8.3 0.000 0.000 12.010 12.129 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.009 12.129 multiply_cannon_multrec 16440 15.4 3.762 4.913 9.936 11.036 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.567 10.672 mp_waitall_1 139946 16.5 6.584 9.949 6.584 9.949 qs_ot_get_derivative 99 11.5 0.001 0.001 9.135 9.248 init_scf_loop 11 6.9 0.000 0.000 8.267 8.269 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.135 7.300 prepare_preconditioner 11 7.9 0.000 0.000 6.531 6.547 make_preconditioner 11 8.9 0.000 0.000 6.530 6.547 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.895 6.227 sum_up_and_integrate 110 10.3 0.002 0.002 6.198 6.214 integrate_v_rspace 110 11.3 0.003 0.004 6.172 6.188 dbcsr_mm_accdrv_process 34862 16.1 5.317 5.727 6.019 6.138 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.653 5.662 calculate_rho_elec 110 8.6 0.058 0.059 5.652 5.661 init_scf_run 11 5.9 0.000 0.001 5.381 5.381 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.381 5.381 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.909 5.319 apply_single 110 13.6 0.000 0.000 4.909 5.319 qs_ot_get_p 110 10.4 0.001 0.001 5.155 5.295 make_m2s 4110 13.4 0.049 0.051 4.067 4.449 ot_diis_step 99 11.5 0.011 0.011 4.353 4.353 make_images 4110 14.4 0.397 0.522 3.952 4.334 multiply_cannon_sync_h2d 16440 15.4 3.262 3.928 3.262 3.928 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.110 3.755 qs_ot_p2m_diag 48 11.0 0.042 0.048 3.576 3.581 pw_transfer 1331 11.6 0.065 0.071 3.498 3.508 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.391 3.403 grid_integrate_task_list 110 12.3 3.199 3.371 3.199 3.371 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.212 3.213 density_rs2pw 110 9.6 0.004 0.005 2.882 3.071 fft_wrap_pw1pw2_140 451 13.1 0.579 0.586 2.952 2.965 wfi_extrapolate 11 7.9 0.001 0.001 2.925 2.925 make_images_data 4110 15.4 0.045 0.050 2.283 2.763 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.751 2.752 hybrid_alltoall_any 4261 16.3 0.109 0.383 2.032 2.725 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.689 2.699 cp_fm_diag_elpa_base 48 14.0 2.625 2.657 2.688 2.698 calculate_dm_sparse 110 9.5 0.001 0.001 2.519 2.556 cp_fm_cholesky_invert 11 10.9 2.547 2.553 2.547 2.553 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.424 2.473 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.398 2.456 multiply_cannon_metrocomm4 14385 15.4 0.049 0.052 0.861 2.383 grid_collocate_task_list 110 9.6 2.224 2.376 2.224 2.376 calculate_first_density_matrix 1 7.0 0.000 0.001 2.366 2.368 fft3d_ps 1111 14.6 1.089 1.102 2.333 2.340 mp_irecv_dv 48980 15.7 0.785 2.246 0.785 2.246 potential_pw2rs 110 12.3 0.011 0.012 2.042 2.047 mp_sum_l 6594 12.7 1.405 2.005 1.405 2.005 mp_alltoall_d11v 2046 13.8 1.731 1.970 1.731 1.970 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.955 1.961 dbcsr_complete_redistribute 325 12.2 0.330 0.358 1.387 1.835 cp_fm_upper_to_full 70 14.2 1.373 1.732 1.373 1.732 acc_transpose_blocks 16440 15.4 0.077 0.079 1.572 1.684 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.635 1.651 cp_fm_cholesky_decompose 22 10.9 1.528 1.547 1.528 1.547 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.374 1.485 mp_allgather_i34 2055 14.4 0.462 1.482 0.462 1.482 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.459 1.473 transfer_rs2pw 451 10.6 0.005 0.006 1.234 1.414 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.932 1.368 mp_waitany 17072 13.8 1.123 1.295 1.123 1.295 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.259 1.268 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=58.866000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.181818, yerr=8.547389 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 739.237888E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.032 66.487 66.490 qs_mol_dyn_low 1 2.0 0.003 0.003 66.262 66.274 qs_forces 11 3.9 0.003 0.003 66.195 66.196 qs_energies 11 4.9 0.017 0.020 62.808 62.812 scf_env_do_scf 11 5.9 0.000 0.001 54.371 54.373 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.735 42.736 velocity_verlet 10 3.0 0.001 0.002 37.352 37.354 dbcsr_multiply_generic 2055 12.4 0.123 0.129 30.973 31.199 qs_scf_new_mos 99 7.5 0.001 0.001 28.143 28.241 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.142 28.241 ot_scf_mini 99 9.5 0.002 0.003 26.448 26.547 multiply_cannon 2055 13.4 0.238 0.254 23.849 25.160 multiply_cannon_loop 2055 14.4 1.444 1.491 22.402 22.979 ot_mini 99 10.5 0.001 0.001 15.174 15.302 multiply_cannon_multrec 24660 15.4 4.088 6.819 12.993 14.156 rebuild_ks_matrix 110 8.3 0.000 0.000 11.964 12.065 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.964 12.064 init_scf_loop 11 6.9 0.000 0.000 11.593 11.594 qs_ot_get_derivative 99 11.5 0.001 0.001 10.972 11.082 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.575 10.662 prepare_preconditioner 11 7.9 0.000 0.000 9.857 9.871 make_preconditioner 11 8.9 0.000 0.000 9.857 9.871 dbcsr_mm_accdrv_process 52304 16.0 7.629 8.922 8.746 9.738 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.086 9.529 qs_ot_get_p 110 10.4 0.001 0.001 6.126 6.270 sum_up_and_integrate 110 10.3 0.001 0.002 6.256 6.268 mp_waitall_1 121746 16.5 4.399 6.265 4.399 6.265 integrate_v_rspace 110 11.3 0.003 0.003 6.230 6.241 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.822 5.830 calculate_rho_elec 110 8.6 0.078 0.081 5.821 5.829 make_m2s 4110 13.4 0.060 0.062 5.482 5.829 make_images 4110 14.4 0.575 0.698 5.339 5.683 init_scf_run 11 5.9 0.000 0.001 5.651 5.651 scf_env_initial_rho_setup 11 6.9 0.012 0.014 5.650 5.651 cp_fm_upper_to_full 70 14.2 3.366 4.868 3.366 4.868 qs_ot_p2m_diag 48 11.0 0.054 0.063 4.193 4.207 ot_diis_step 99 11.5 0.011 0.011 4.166 4.166 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.064 4.156 apply_single 110 13.6 0.000 0.000 4.064 4.156 dbcsr_complete_redistribute 325 12.2 0.463 0.519 2.743 3.887 pw_transfer 1331 11.6 0.065 0.074 3.652 3.687 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.626 3.627 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.545 3.584 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.523 3.565 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.416 3.480 grid_integrate_task_list 110 12.3 3.279 3.413 3.279 3.413 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.184 3.318 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.487 3.144 fft_wrap_pw1pw2_140 451 13.1 0.611 0.631 3.036 3.076 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.062 3.071 cp_fm_diag_elpa_base 48 14.0 2.911 2.973 3.059 3.070 hybrid_alltoall_any 4261 16.3 0.122 0.462 2.304 3.060 density_rs2pw 110 9.6 0.004 0.004 2.942 3.052 calculate_dm_sparse 110 9.5 0.001 0.001 3.016 3.048 make_images_data 4110 15.4 0.048 0.052 2.712 3.048 wfi_extrapolate 11 7.9 0.001 0.001 3.027 3.027 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.906 2.908 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.761 2.874 mp_alltoall_i22 605 13.7 1.641 2.837 1.641 2.837 cp_fm_cholesky_invert 11 10.9 2.698 2.706 2.698 2.706 acc_transpose_blocks 24660 15.4 0.114 0.116 2.527 2.635 multiply_cannon_sync_h2d 24660 15.4 2.354 2.538 2.354 2.538 calculate_first_density_matrix 1 7.0 0.000 0.000 2.518 2.530 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.475 2.513 fft3d_ps 1111 14.6 1.083 1.114 2.426 2.442 grid_collocate_task_list 110 9.6 2.265 2.428 2.265 2.428 qs_energies_init_hamiltonians 11 5.9 0.030 0.044 2.269 2.270 mp_alltoall_d11v 2046 13.8 1.796 2.101 1.796 2.101 potential_pw2rs 110 12.3 0.012 0.013 2.069 2.076 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.816 1.850 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.710 cp_fm_cholesky_decompose 22 10.9 1.621 1.684 1.621 1.684 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.630 1.642 mp_allgather_i34 2055 14.4 0.531 1.592 0.531 1.592 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.566 1.584 acc_transpose_blocks_sync 73980 16.4 1.466 1.535 1.466 1.535 mp_sum_l 6594 12.7 0.944 1.457 0.944 1.457 multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.857 1.443 jit_kernel_multiply 8 15.8 0.773 1.435 0.773 1.435 mp_irecv_dv 62702 16.1 0.752 1.363 0.752 1.363 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.490000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=698.272727, yerr=11.362545 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 868.298752E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 54.985 54.986 qs_mol_dyn_low 1 2.0 0.003 0.003 54.759 54.769 qs_forces 11 3.9 0.003 0.003 54.690 54.691 qs_energies 11 4.9 0.002 0.003 51.063 51.068 scf_env_do_scf 11 5.9 0.000 0.001 42.737 42.738 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.121 35.122 velocity_verlet 10 3.0 0.002 0.002 30.847 30.850 dbcsr_multiply_generic 2055 12.4 0.105 0.110 23.457 23.598 qs_scf_new_mos 99 7.5 0.001 0.001 20.731 20.786 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.731 20.786 ot_scf_mini 99 9.5 0.002 0.002 19.483 19.514 multiply_cannon 2055 13.4 0.248 0.262 17.883 19.352 multiply_cannon_loop 2055 14.4 0.601 0.621 16.600 16.975 rebuild_ks_matrix 110 8.3 0.000 0.000 11.538 11.574 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.538 11.574 ot_mini 99 10.5 0.001 0.001 10.798 10.823 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.259 10.291 multiply_cannon_multrec 8220 15.4 3.225 4.412 7.775 8.683 init_scf_loop 11 6.9 0.000 0.000 7.569 7.571 mp_waitall_1 103326 16.6 5.822 7.425 5.822 7.425 qs_ot_get_derivative 99 11.5 0.001 0.001 7.124 7.154 sum_up_and_integrate 110 10.3 0.002 0.002 6.162 6.175 integrate_v_rspace 110 11.3 0.003 0.003 6.135 6.148 prepare_preconditioner 11 7.9 0.000 0.000 5.940 5.946 make_preconditioner 11 8.9 0.000 0.000 5.940 5.946 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.878 5.892 calculate_rho_elec 110 8.6 0.114 0.114 5.878 5.892 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.513 5.591 dbcsr_mm_accdrv_process 17442 15.9 3.150 4.213 4.410 5.372 init_scf_run 11 5.9 0.000 0.001 5.195 5.195 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.195 5.195 qs_ot_get_p 110 10.4 0.001 0.001 4.731 4.751 make_m2s 4110 13.4 0.038 0.040 4.244 4.527 make_images 4110 14.4 0.648 0.710 4.114 4.398 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.974 4.250 pw_transfer 1331 11.6 0.065 0.071 3.812 3.830 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.716 3.776 apply_single 110 13.6 0.000 0.000 3.716 3.775 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.705 3.725 ot_diis_step 99 11.5 0.012 0.012 3.652 3.652 grid_integrate_task_list 110 12.3 3.375 3.544 3.375 3.544 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.372 3.376 fft_wrap_pw1pw2_140 451 13.1 0.778 0.790 3.206 3.228 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.034 3.035 density_rs2pw 110 9.6 0.004 0.004 2.896 3.032 cp_fm_cholesky_invert 11 10.9 2.837 2.841 2.837 2.841 hybrid_alltoall_any 4261 16.3 0.200 0.856 2.238 2.769 wfi_extrapolate 11 7.9 0.001 0.001 2.700 2.700 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.673 2.674 make_images_data 4110 15.4 0.040 0.046 2.276 2.668 calculate_dm_sparse 110 9.5 0.001 0.001 2.567 2.607 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.572 2.573 grid_collocate_task_list 110 9.6 2.362 2.535 2.362 2.535 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.524 2.532 cp_fm_diag_elpa_base 48 14.0 2.468 2.491 2.523 2.530 multiply_cannon_sync_h2d 8220 15.4 2.390 2.476 2.390 2.476 calculate_first_density_matrix 1 7.0 0.000 0.000 2.398 2.401 fft3d_ps 1111 14.6 1.133 1.167 2.370 2.384 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.212 2.228 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.056 2.082 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.784 1.987 potential_pw2rs 110 12.3 0.015 0.015 1.962 1.965 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.920 1.940 mp_alltoall_d11v 2046 13.8 1.642 1.832 1.642 1.832 cp_fm_cholesky_decompose 22 10.9 1.641 1.659 1.641 1.659 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.504 1.619 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.608 1.612 mp_allgather_i34 2055 14.4 0.445 1.544 0.445 1.544 dbcsr_complete_redistribute 325 12.2 0.562 0.583 1.440 1.536 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.524 1.535 acc_transpose_blocks 8220 15.4 0.039 0.040 1.431 1.458 qs_create_task_list 11 7.9 0.000 0.000 1.209 1.307 generate_qs_task_list 11 8.9 0.373 0.439 1.209 1.307 jit_kernel_multiply 7 15.6 0.949 1.306 0.949 1.306 transfer_rs2pw 451 10.6 0.005 0.005 1.117 1.269 mp_waitany 9240 13.8 1.046 1.202 1.046 1.202 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.143 1.162 multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 0.749 1.110 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.986000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=821.272727, yerr=11.794382 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 1.392357E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.037 86.791 86.792 qs_mol_dyn_low 1 2.0 0.003 0.003 86.492 86.501 qs_forces 11 3.9 0.003 0.003 86.418 86.419 qs_energies 11 4.9 0.002 0.002 82.301 82.303 scf_env_do_scf 11 5.9 0.000 0.001 72.311 72.312 velocity_verlet 10 3.0 0.002 0.002 55.421 55.427 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.116 44.118 dbcsr_multiply_generic 2055 12.4 0.119 0.125 29.591 29.700 init_scf_loop 11 6.9 0.000 0.000 28.124 28.126 qs_scf_new_mos 99 7.5 0.001 0.001 26.959 27.005 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.958 27.005 prepare_preconditioner 11 7.9 0.000 0.000 26.147 26.156 make_preconditioner 11 8.9 0.000 0.000 26.147 26.156 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.402 25.623 ot_scf_mini 99 9.5 0.002 0.002 25.158 25.197 multiply_cannon 2055 13.4 0.328 0.352 22.587 23.266 multiply_cannon_loop 2055 14.4 0.819 0.831 20.810 21.096 cp_fm_upper_to_full 70 14.2 12.693 18.154 12.693 18.154 ot_mini 99 10.5 0.001 0.001 14.194 14.234 rebuild_ks_matrix 110 8.3 0.000 0.001 13.488 13.539 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.487 13.538 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.239 12.286 dbcsr_complete_redistribute 325 12.2 1.018 1.038 7.316 10.507 multiply_cannon_multrec 8220 15.4 4.103 4.273 9.803 9.930 qs_ot_get_derivative 99 11.5 0.001 0.001 9.563 9.605 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.289 9.476 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.729 8.889 mp_alltoall_i22 605 13.7 5.354 8.530 5.354 8.530 mp_waitall_1 84994 16.7 7.541 8.435 7.541 8.435 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.042 7.068 calculate_rho_elec 110 8.6 0.224 0.225 7.042 7.068 sum_up_and_integrate 110 10.3 0.002 0.002 6.668 6.684 integrate_v_rspace 110 11.3 0.004 0.004 6.640 6.656 dbcsr_mm_accdrv_process 11614 15.7 3.863 4.062 5.553 5.766 init_scf_run 11 5.9 0.000 0.001 5.741 5.741 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.740 5.741 make_m2s 4110 13.4 0.043 0.044 5.241 5.719 qs_ot_get_p 110 10.4 0.001 0.001 5.659 5.705 make_images 4110 14.4 0.885 0.941 5.052 5.529 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.987 5.257 cp_fm_cholesky_invert 11 10.9 5.236 5.240 5.236 5.240 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.767 5.229 apply_single 110 13.6 0.000 0.000 4.767 5.228 pw_transfer 1331 11.6 0.074 0.075 4.876 4.884 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.759 4.768 ot_diis_step 99 11.5 0.015 0.015 4.609 4.609 fft_wrap_pw1pw2_140 451 13.1 1.279 1.284 4.154 4.159 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.084 4.091 grid_integrate_task_list 110 12.3 3.674 3.742 3.674 3.742 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.641 3.642 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.568 3.568 density_rs2pw 110 9.6 0.004 0.004 3.498 3.515 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.028 3.487 hybrid_alltoall_any 4261 16.3 0.263 0.558 2.781 3.403 make_images_data 4110 15.4 0.045 0.048 2.719 3.333 wfi_extrapolate 11 7.9 0.001 0.001 3.300 3.300 calculate_dm_sparse 110 9.5 0.001 0.001 3.219 3.251 multiply_cannon_sync_h2d 8220 15.4 3.135 3.155 3.135 3.155 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.980 2.980 cp_fm_diag_elpa_base 48 14.0 2.441 2.634 2.978 2.979 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.865 2.868 fft3d_ps 1111 14.6 1.292 1.297 2.813 2.823 grid_collocate_task_list 110 9.6 2.665 2.678 2.665 2.678 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.646 2.667 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.366 2.381 calculate_first_density_matrix 1 7.0 0.000 0.000 2.328 2.328 potential_pw2rs 110 12.3 0.021 0.021 2.218 2.222 qs_env_update_s_mstruct 11 6.9 0.002 0.005 2.160 2.216 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.200 mp_alltoall_d11v 2046 13.8 1.993 2.042 1.993 2.042 cp_fm_cholesky_decompose 22 10.9 1.964 1.980 1.964 1.980 qs_create_task_list 11 7.9 0.000 0.000 1.881 1.927 generate_qs_task_list 11 8.9 0.730 0.784 1.881 1.927 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.846 1.851 jit_kernel_multiply 10 15.1 1.493 1.771 1.493 1.771 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.733 1.766 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.718 1.739 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.792000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1241.272727, yerr=55.407730 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+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 6755939872 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 632.082432E+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 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2118534. 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 0.015 0.028 202.612 202.613 qs_mol_dyn_low 1 2.0 0.003 0.003 202.178 202.192 qs_forces 11 3.9 0.005 0.005 202.094 202.095 qs_energies 11 4.9 0.002 0.003 196.516 196.533 scf_env_do_scf 11 5.9 0.001 0.001 180.081 180.085 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 159.714 159.716 dbcsr_multiply_generic 2507 12.6 0.182 0.187 123.415 124.174 velocity_verlet 10 3.0 0.002 0.002 122.825 122.826 qs_scf_new_mos 117 7.6 0.001 0.001 120.746 121.049 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.745 121.048 ot_scf_mini 117 9.6 0.003 0.003 114.074 114.385 multiply_cannon 2507 13.6 0.243 0.256 100.933 102.845 multiply_cannon_loop 2507 14.6 2.309 2.405 98.678 100.409 ot_mini 117 10.6 0.001 0.001 64.636 64.941 multiply_cannon_multrec 60168 15.6 32.319 35.023 41.770 43.919 qs_ot_get_derivative 117 11.6 0.001 0.001 39.705 39.990 rebuild_ks_matrix 128 8.3 0.001 0.001 33.345 33.580 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 33.345 33.579 mp_waitall_1 267128 16.5 27.341 31.098 27.341 31.098 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.938 30.156 multiply_cannon_sync_h2d 60168 15.6 27.058 29.487 27.058 29.487 qs_ot_get_p 128 10.4 0.001 0.001 27.402 27.832 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.471 25.143 apply_single 128 13.6 0.001 0.001 24.470 25.143 ot_diis_step 117 11.6 0.008 0.008 24.700 24.701 qs_ot_p2m_diag 83 11.4 0.079 0.091 20.884 20.999 init_scf_loop 11 6.9 0.000 0.001 20.295 20.296 cp_dbcsr_syevd 83 12.4 0.005 0.005 18.525 18.526 multiply_cannon_metrocomm3 60168 15.6 0.118 0.123 15.272 18.030 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 17.680 17.849 prepare_preconditioner 11 7.9 0.000 0.000 15.746 15.787 make_preconditioner 11 8.9 0.000 0.000 15.746 15.787 cp_fm_diag_elpa 83 13.4 0.000 0.000 15.620 15.659 cp_fm_diag_elpa_base 83 14.4 15.555 15.594 15.616 15.656 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.986 15.167 make_m2s 5014 13.6 0.104 0.112 13.614 13.939 sum_up_and_integrate 128 10.3 0.002 0.004 13.815 13.832 integrate_v_rspace 128 11.3 0.004 0.004 13.757 13.775 make_images 5014 14.6 0.396 0.415 13.432 13.767 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.902 13.037 calculate_rho_elec 128 8.7 0.045 0.064 12.902 13.036 init_scf_run 11 5.9 0.000 0.001 12.288 12.289 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.288 12.289 dbcsr_mm_accdrv_process 124484 16.2 4.416 4.725 8.998 9.630 wfi_extrapolate 11 7.9 0.001 0.001 9.034 9.034 cp_fm_cholesky_invert 11 10.9 8.977 8.984 8.977 8.984 mp_sum_l 7950 12.9 7.587 8.826 7.587 8.826 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.581 8.771 calculate_dm_sparse 128 9.5 0.001 0.001 8.493 8.632 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.909 8.047 make_images_data 5014 15.6 0.066 0.072 6.715 7.676 pw_transfer 1547 11.6 0.073 0.087 7.455 7.629 grid_integrate_task_list 128 12.3 7.047 7.448 7.047 7.448 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.253 7.425 multiply_cannon_metrocomm1 60168 15.6 0.095 0.099 5.727 7.272 hybrid_alltoall_any 5200 16.5 0.295 2.265 5.871 7.269 density_rs2pw 128 9.7 0.006 0.007 6.575 7.148 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.592 6.603 fft_wrap_pw1pw2_140 523 13.2 1.128 1.166 6.410 6.577 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.741 5.876 fft3d_ps 1291 14.7 2.189 2.841 5.258 5.574 mp_alltoall_d11v 2415 14.1 4.230 5.382 4.230 5.382 grid_collocate_task_list 128 9.7 4.845 5.196 4.845 5.196 cp_fm_cholesky_decompose 22 10.9 4.599 4.614 4.599 4.614 potential_pw2rs 128 12.3 0.009 0.010 4.342 4.359 mp_sum_d 4465 12.1 3.384 4.126 3.384 4.126 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.613000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.090909, yerr=6.141580 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 839.815168E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11083 960. MP_Sync 87 MP_Alltoall 1969 6678780. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.032 187.509 187.510 qs_mol_dyn_low 1 2.0 0.003 0.003 187.157 187.175 qs_forces 11 3.9 0.016 0.019 187.073 187.076 qs_energies 11 4.9 0.002 0.002 180.353 180.373 scf_env_do_scf 11 5.9 0.001 0.001 163.911 163.921 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 131.677 131.679 velocity_verlet 10 3.0 0.001 0.002 118.029 118.030 dbcsr_multiply_generic 2507 12.6 0.190 0.197 96.870 98.093 qs_scf_new_mos 117 7.6 0.001 0.001 93.420 93.982 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.420 93.981 ot_scf_mini 117 9.6 0.004 0.004 88.596 89.196 multiply_cannon 2507 13.6 0.502 0.555 77.051 81.607 multiply_cannon_loop 2507 14.6 1.567 1.641 73.678 76.352 ot_mini 117 10.6 0.001 0.001 50.120 50.650 mp_waitall_1 214728 16.6 23.871 38.995 23.871 38.995 multiply_cannon_multrec 30084 15.6 20.870 25.490 31.412 36.346 rebuild_ks_matrix 128 8.3 0.001 0.001 31.985 32.648 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 31.984 32.647 init_scf_loop 11 6.9 0.000 0.000 32.148 32.149 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.751 29.346 multiply_cannon_metrocomm3 30084 15.6 0.096 0.102 15.709 29.227 qs_ot_get_derivative 117 11.6 0.001 0.002 27.992 28.579 prepare_preconditioner 11 7.9 0.000 0.000 27.871 27.949 make_preconditioner 11 8.9 0.000 0.000 27.871 27.949 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.591 27.114 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.253 23.327 apply_single 128 13.6 0.001 0.001 22.252 23.327 ot_diis_step 117 11.6 0.015 0.015 21.953 21.955 qs_ot_get_p 128 10.4 0.001 0.001 20.598 21.196 multiply_cannon_sync_h2d 30084 15.6 17.861 20.306 17.861 20.306 cp_fm_cholesky_invert 11 10.9 16.320 16.332 16.320 16.332 qs_ot_p2m_diag 83 11.4 0.188 0.216 15.808 15.841 make_m2s 5014 13.6 0.090 0.095 13.973 15.650 make_images 5014 14.6 1.167 1.376 13.759 15.432 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.613 14.613 sum_up_and_integrate 128 10.3 0.002 0.004 13.833 13.863 integrate_v_rspace 128 11.3 0.003 0.004 13.772 13.807 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.330 13.358 calculate_rho_elec 128 8.7 0.087 0.104 13.330 13.357 init_scf_run 11 5.9 0.000 0.001 11.654 11.656 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.654 11.656 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.094 11.504 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.436 11.465 cp_fm_diag_elpa_base 83 14.4 11.186 11.285 11.430 11.456 multiply_cannon_metrocomm4 27577 15.6 0.107 0.120 3.930 10.811 dbcsr_mm_accdrv_process 62242 16.2 5.421 6.181 9.991 10.560 mp_irecv_dv 69486 16.3 3.723 10.411 3.723 10.411 make_images_data 5014 15.6 0.067 0.076 8.219 10.136 hybrid_alltoall_any 5200 16.5 0.349 1.500 7.184 9.921 pw_transfer 1547 11.6 0.084 0.100 8.487 8.551 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.264 8.333 wfi_extrapolate 11 7.9 0.001 0.001 8.312 8.312 grid_integrate_task_list 128 12.3 7.166 7.586 7.166 7.586 fft_wrap_pw1pw2_140 523 13.2 1.215 1.243 7.354 7.435 density_rs2pw 128 9.7 0.006 0.007 6.949 7.244 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.251 7.053 cp_fm_cholesky_decompose 22 10.9 6.712 6.791 6.712 6.791 calculate_dm_sparse 128 9.5 0.001 0.001 6.493 6.628 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.070 6.081 fft3d_ps 1291 14.7 2.842 3.009 5.821 5.869 mp_sum_l 7950 12.9 4.044 5.779 4.044 5.779 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.388 5.454 grid_collocate_task_list 128 9.7 5.002 5.394 5.002 5.394 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.162 5.335 mp_allgather_i34 2507 14.6 1.894 4.994 1.894 4.994 mp_alltoall_d11v 2415 14.1 4.339 4.795 4.339 4.795 potential_pw2rs 128 12.3 0.016 0.019 4.377 4.387 mp_sum_d 4470 12.1 2.582 3.920 2.582 3.920 dbcsr_complete_redistribute 395 12.7 0.769 0.844 3.041 3.884 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.510000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=799.909091, yerr=3.449757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/17/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 2.928533E+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 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 960.073728E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+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 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58351. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.031 175.859 175.859 qs_mol_dyn_low 1 2.0 0.003 0.003 175.428 175.443 qs_forces 11 3.9 0.009 0.012 175.333 175.336 qs_energies 11 4.9 0.001 0.002 168.782 168.795 scf_env_do_scf 11 5.9 0.001 0.001 153.175 153.175 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.236 118.236 velocity_verlet 10 3.0 0.001 0.002 112.493 112.495 dbcsr_multiply_generic 2507 12.6 0.181 0.185 81.710 82.758 qs_scf_new_mos 117 7.6 0.001 0.001 81.196 81.586 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.196 81.585 ot_scf_mini 117 9.6 0.003 0.004 76.956 77.359 multiply_cannon 2507 13.6 0.518 0.545 61.776 66.396 multiply_cannon_loop 2507 14.6 1.129 1.215 58.998 61.437 ot_mini 117 10.6 0.001 0.001 42.589 43.003 init_scf_loop 11 6.9 0.000 0.000 34.840 34.841 mp_waitall_1 170520 16.6 24.789 34.181 24.789 34.181 prepare_preconditioner 11 7.9 0.000 0.000 30.860 30.902 make_preconditioner 11 8.9 0.000 0.000 30.860 30.902 rebuild_ks_matrix 128 8.3 0.001 0.001 30.168 30.629 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.168 30.628 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.506 29.857 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.178 27.593 multiply_cannon_multrec 20056 15.6 13.116 16.336 22.418 25.762 multiply_cannon_metrocomm3 20056 15.6 0.062 0.065 15.257 24.319 qs_ot_get_derivative 117 11.6 0.001 0.002 22.888 23.289 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.799 20.757 apply_single 128 13.6 0.001 0.001 19.799 20.757 qs_ot_get_p 128 10.4 0.001 0.001 19.741 20.165 ot_diis_step 117 11.6 0.018 0.020 19.593 19.594 make_m2s 5014 13.6 0.080 0.087 14.887 15.716 make_images 5014 14.6 1.144 1.226 14.652 15.479 qs_ot_p2m_diag 83 11.4 0.265 0.271 15.466 15.475 multiply_cannon_sync_h2d 20056 15.6 13.523 15.361 13.523 15.361 cp_fm_cholesky_invert 11 10.9 14.530 14.538 14.530 14.538 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.389 14.390 sum_up_and_integrate 128 10.3 0.002 0.003 14.019 14.047 integrate_v_rspace 128 11.3 0.003 0.004 13.960 13.982 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.579 13.609 calculate_rho_elec 128 8.7 0.130 0.145 13.578 13.609 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.132 11.157 cp_fm_diag_elpa_base 83 14.4 10.726 10.878 11.128 11.153 init_scf_run 11 5.9 0.000 0.001 10.596 10.596 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.596 10.596 make_images_data 5014 15.6 0.062 0.071 8.977 10.216 hybrid_alltoall_any 5200 16.5 0.450 2.039 7.611 9.645 multiply_cannon_metrocomm4 17549 15.6 0.068 0.079 3.493 9.424 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.042 9.319 mp_irecv_dv 50230 16.2 3.363 9.161 3.363 9.161 dbcsr_mm_accdrv_process 41502 16.2 5.638 5.955 8.756 8.871 pw_transfer 1547 11.6 0.085 0.104 8.702 8.807 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.478 8.590 grid_integrate_task_list 128 12.3 7.305 7.723 7.305 7.723 fft_wrap_pw1pw2_140 523 13.2 1.304 1.334 7.516 7.633 wfi_extrapolate 11 7.9 0.001 0.001 7.410 7.410 density_rs2pw 128 9.7 0.006 0.006 6.949 7.392 cp_fm_cholesky_decompose 22 10.9 7.268 7.336 7.268 7.336 cp_fm_upper_to_full 105 14.8 5.627 7.092 5.627 7.092 dbcsr_complete_redistribute 395 12.7 1.170 1.200 4.599 6.326 fft3d_ps 1291 14.7 2.762 3.015 5.853 5.947 calculate_dm_sparse 128 9.5 0.001 0.001 5.832 5.911 grid_collocate_task_list 128 9.7 5.155 5.599 5.155 5.599 mp_alltoall_d11v 2415 14.1 4.380 5.453 4.380 5.453 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.436 5.443 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.566 5.252 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.409 5.128 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.555 4.694 mp_sum_l 7950 12.9 3.209 4.597 3.209 4.597 mp_allgather_i34 2507 14.6 1.267 4.512 1.267 4.512 potential_pw2rs 128 12.3 0.020 0.022 4.443 4.456 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.335 4.009 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.982 4.009 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.725 3.731 mp_alltoall_i22 716 14.1 1.872 3.694 1.872 3.694 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.490 3.535 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.859000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=916.363636, yerr=7.437897 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/18/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 4.320339E+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 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.188110E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+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 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837692480 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58189. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496376. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 185.289 185.291 qs_mol_dyn_low 1 2.0 0.003 0.003 184.901 184.915 qs_forces 11 3.9 0.004 0.004 184.792 184.804 qs_energies 11 4.9 0.002 0.002 177.734 177.748 scf_env_do_scf 11 5.9 0.001 0.001 161.151 161.162 velocity_verlet 10 3.0 0.005 0.006 122.729 122.732 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 115.127 115.128 dbcsr_multiply_generic 2485 12.5 0.186 0.194 79.717 80.402 qs_scf_new_mos 116 7.6 0.001 0.001 79.577 79.892 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.576 79.891 ot_scf_mini 116 9.6 0.003 0.003 75.058 75.351 multiply_cannon 2485 13.5 0.549 0.588 55.349 57.792 multiply_cannon_loop 2485 14.5 1.851 1.920 51.634 53.244 init_scf_loop 11 6.9 0.000 0.000 45.903 45.904 ot_mini 116 10.6 0.001 0.001 42.459 42.743 prepare_preconditioner 11 7.9 0.000 0.000 41.816 41.842 make_preconditioner 11 8.9 0.000 0.000 41.816 41.842 make_full_inverse_cholesky 11 9.9 0.012 0.020 35.409 40.426 multiply_cannon_multrec 29820 15.5 13.634 18.482 26.443 30.970 rebuild_ks_matrix 127 8.3 0.001 0.001 28.876 29.124 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 28.875 29.123 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.022 26.243 mp_waitall_1 146592 16.7 16.675 26.003 16.675 26.003 qs_ot_get_derivative 116 11.6 0.001 0.002 22.899 23.193 make_m2s 4970 13.5 0.096 0.101 20.094 21.279 make_images 4970 14.5 1.933 2.304 19.785 20.972 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 19.012 19.565 apply_single 127 13.6 0.001 0.001 19.012 19.565 ot_diis_step 116 11.6 0.017 0.018 19.434 19.435 qs_ot_get_p 127 10.4 0.001 0.001 18.847 19.151 cp_fm_upper_to_full 104 14.8 11.443 16.858 11.443 16.858 cp_fm_cholesky_invert 11 10.9 15.840 15.849 15.840 15.849 multiply_cannon_metrocomm3 29820 15.5 0.049 0.053 6.112 14.902 qs_ot_p2m_diag 82 11.4 0.338 0.385 14.799 14.850 sum_up_and_integrate 127 10.3 0.002 0.003 13.773 13.802 integrate_v_rspace 127 11.3 0.003 0.003 13.714 13.745 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.454 13.523 calculate_rho_elec 127 8.7 0.171 0.187 13.454 13.522 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.409 13.411 dbcsr_mm_accdrv_process 61748 16.2 8.427 9.245 12.377 12.903 dbcsr_complete_redistribute 393 12.7 1.505 1.623 9.105 12.856 make_images_data 4970 15.5 0.066 0.072 10.771 12.553 hybrid_alltoall_any 5155 16.4 0.524 2.177 9.651 11.714 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.742 11.460 multiply_cannon_sync_h2d 29820 15.5 10.361 11.191 10.361 11.191 init_scf_run 11 5.9 0.000 0.001 10.693 10.694 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.693 10.694 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.225 10.240 cp_fm_diag_elpa_base 82 14.4 9.264 9.586 10.217 10.231 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.384 10.002 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.570 9.778 mp_alltoall_i22 712 14.1 5.554 9.341 5.554 9.341 pw_transfer 1535 11.6 0.085 0.101 8.790 8.866 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.566 8.647 grid_integrate_task_list 127 12.3 7.468 7.825 7.468 7.825 fft_wrap_pw1pw2_140 519 13.2 1.433 1.471 7.652 7.751 wfi_extrapolate 11 7.9 0.001 0.001 7.645 7.645 cp_fm_cholesky_decompose 22 10.9 7.374 7.481 7.374 7.481 density_rs2pw 127 9.7 0.006 0.006 6.591 7.084 multiply_cannon_metrocomm4 24850 15.5 0.084 0.093 2.728 6.784 mp_irecv_dv 75445 16.2 2.574 6.520 2.574 6.520 calculate_dm_sparse 127 9.5 0.001 0.001 6.243 6.317 fft3d_ps 1281 14.7 2.823 2.895 5.771 5.823 mp_alltoall_d11v 2401 14.1 4.876 5.783 4.876 5.783 grid_collocate_task_list 127 9.7 5.247 5.639 5.247 5.639 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.419 5.503 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.429 4.518 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.362 4.452 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.392 4.396 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.212 4.265 potential_pw2rs 127 12.3 0.023 0.023 4.142 4.153 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.291000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1100.363636, yerr=27.539303 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 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 92.796578E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500608 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.543447E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108623056 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58187. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828148. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.061 167.289 167.302 qs_mol_dyn_low 1 2.0 0.003 0.003 166.851 166.893 qs_forces 11 3.9 0.004 0.004 166.756 166.759 qs_energies 11 4.9 0.002 0.003 159.344 159.352 scf_env_do_scf 11 5.9 0.001 0.001 142.229 142.241 velocity_verlet 10 3.0 0.005 0.005 109.709 109.713 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 106.610 106.611 dbcsr_multiply_generic 2485 12.5 0.180 0.192 70.973 71.299 qs_scf_new_mos 116 7.6 0.001 0.001 70.371 70.452 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.370 70.452 ot_scf_mini 116 9.6 0.003 0.004 65.983 66.025 multiply_cannon 2485 13.5 0.558 0.593 52.629 56.008 multiply_cannon_loop 2485 14.5 0.799 0.838 49.625 50.249 ot_mini 116 10.6 0.001 0.001 36.692 36.735 init_scf_loop 11 6.9 0.000 0.000 35.469 35.470 prepare_preconditioner 11 7.9 0.000 0.000 31.670 31.691 make_preconditioner 11 8.9 0.000 0.000 31.669 31.691 mp_waitall_1 124680 16.7 24.112 30.165 24.112 30.165 make_full_inverse_cholesky 11 9.9 0.017 0.028 29.595 29.849 rebuild_ks_matrix 127 8.3 0.001 0.001 28.650 28.710 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.649 28.709 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.094 26.148 multiply_cannon_multrec 9940 15.5 10.315 14.568 17.801 20.867 qs_ot_get_derivative 116 11.6 0.001 0.002 19.971 20.016 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.410 19.403 cp_fm_cholesky_invert 11 10.9 18.123 18.128 18.123 18.128 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.819 16.949 apply_single 127 13.6 0.001 0.001 16.818 16.949 qs_ot_get_p 127 10.4 0.001 0.001 16.707 16.784 ot_diis_step 116 11.6 0.019 0.020 16.655 16.655 make_m2s 4970 13.5 0.065 0.067 14.618 15.498 make_images 4970 14.5 2.144 2.568 14.312 15.188 sum_up_and_integrate 127 10.3 0.002 0.002 13.879 13.929 integrate_v_rspace 127 11.3 0.004 0.004 13.819 13.870 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.775 13.811 calculate_rho_elec 127 8.7 0.254 0.265 13.774 13.810 qs_ot_p2m_diag 82 11.4 0.489 0.495 13.045 13.060 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.893 11.894 multiply_cannon_sync_h2d 9940 15.5 10.845 11.172 10.845 11.172 init_scf_run 11 5.9 0.000 0.001 10.346 10.347 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.346 10.346 hybrid_alltoall_any 5155 16.4 0.831 3.733 8.264 9.776 make_images_data 4970 15.5 0.055 0.064 8.430 9.716 pw_transfer 1535 11.6 0.084 0.094 9.122 9.158 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.061 9.071 cp_fm_diag_elpa_base 82 14.4 8.828 8.905 9.058 9.068 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 8.901 8.942 cp_fm_cholesky_decompose 22 10.9 7.884 8.025 7.884 8.025 grid_integrate_task_list 127 12.3 7.712 7.958 7.712 7.958 fft_wrap_pw1pw2_140 519 13.2 1.787 1.834 7.902 7.946 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.804 7.839 dbcsr_mm_accdrv_process 20590 16.1 3.248 4.430 7.136 7.799 wfi_extrapolate 11 7.9 0.001 0.001 7.279 7.279 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.038 6.912 density_rs2pw 127 9.7 0.006 0.006 6.564 6.856 calculate_dm_sparse 127 9.5 0.001 0.001 6.108 6.177 grid_collocate_task_list 127 9.7 5.523 5.755 5.523 5.755 fft3d_ps 1281 14.7 2.738 2.821 5.660 5.690 dbcsr_complete_redistribute 393 12.7 2.112 2.197 5.135 5.516 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.218 5.218 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.158 5.171 mp_alltoall_d11v 2401 14.1 4.472 4.813 4.472 4.813 mp_allgather_i34 2485 14.5 1.178 4.615 1.178 4.615 potential_pw2rs 127 12.3 0.026 0.026 4.139 4.145 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.082 4.126 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.606 3.910 multiply_cannon_metrocomm4 7455 15.5 0.027 0.029 1.700 3.750 mp_irecv_dv 28618 15.9 1.660 3.674 1.660 3.674 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.322 3.637 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.552 3.630 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.532 3.559 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.394 3.479 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.451 3.458 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.302000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1467.181818, yerr=7.444561 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_performance_tests/20/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 11.696234E+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 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.124683E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59136. MP_Allreduce 11082 1503. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.098 289.097 289.107 qs_mol_dyn_low 1 2.0 0.003 0.003 288.515 288.537 qs_forces 11 3.9 0.005 0.005 288.422 288.424 qs_energies 11 4.9 0.081 0.081 279.603 279.611 scf_env_do_scf 11 5.9 0.001 0.001 257.054 257.068 velocity_verlet 10 3.0 0.002 0.002 209.210 209.218 scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 132.913 132.915 init_scf_loop 11 6.9 0.000 0.000 123.861 123.864 prepare_preconditioner 11 7.9 0.000 0.000 119.077 119.096 make_preconditioner 11 8.9 0.000 0.000 119.077 119.096 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.801 116.250 qs_scf_new_mos 117 7.6 0.001 0.001 89.754 89.809 qs_scf_loop_do_ot 117 8.6 0.001 0.001 89.753 89.809 ot_scf_mini 117 9.6 0.004 0.004 84.912 84.919 dbcsr_multiply_generic 2507 12.6 0.212 0.224 81.570 81.922 cp_fm_upper_to_full 105 14.8 52.680 75.966 52.680 75.966 multiply_cannon 2507 13.6 0.687 0.733 58.606 60.206 multiply_cannon_loop 2507 14.6 1.037 1.056 54.571 55.710 ot_mini 117 10.6 0.001 0.001 43.823 43.830 dbcsr_complete_redistribute 395 12.7 4.023 4.083 30.287 43.387 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.754 39.811 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.234 37.193 mp_alltoall_i22 716 14.1 21.990 34.909 21.990 34.909 rebuild_ks_matrix 128 8.3 0.001 0.001 33.737 33.751 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 33.736 33.750 cp_fm_cholesky_invert 11 10.9 33.077 33.083 33.077 33.083 mp_waitall_1 103674 16.8 27.738 32.202 27.738 32.202 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.316 31.329 qs_ot_get_p 128 10.4 0.001 0.001 25.977 26.026 qs_ot_get_derivative 117 11.6 0.002 0.002 24.516 24.521 qs_ot_p2m_diag 83 11.4 0.879 0.886 21.901 21.929 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.107 20.110 make_m2s 5014 13.6 0.077 0.080 18.500 19.997 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 18.653 19.780 make_images 5014 14.6 3.060 3.255 18.017 19.515 ot_diis_step 117 11.6 0.022 0.022 19.283 19.283 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 18.615 18.692 apply_single 128 13.6 0.001 0.001 18.614 18.691 multiply_cannon_multrec 10028 15.6 10.271 12.095 18.021 18.107 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.917 16.918 cp_fm_diag_elpa_base 83 14.4 12.493 14.096 16.913 16.913 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.391 16.402 calculate_rho_elec 128 8.7 0.480 0.481 16.390 16.402 sum_up_and_integrate 128 10.3 0.002 0.002 15.927 16.018 integrate_v_rspace 128 11.3 0.004 0.004 15.865 15.954 multiply_cannon_sync_h2d 10028 15.6 14.323 14.350 14.323 14.350 hybrid_alltoall_any 5200 16.5 1.309 3.061 10.664 13.032 make_images_data 5014 15.6 0.064 0.070 10.387 12.604 init_scf_run 11 5.9 0.000 0.001 12.106 12.106 scf_env_initial_rho_setup 11 6.9 0.014 0.015 12.105 12.106 pw_transfer 1547 11.6 0.095 0.095 11.271 11.280 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 11.034 11.042 fft_wrap_pw1pw2_140 523 13.2 3.047 3.072 9.847 9.853 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.706 9.710 dbcsr_mm_accdrv_process 20762 16.1 4.299 6.049 7.500 9.410 wfi_extrapolate 11 7.9 0.001 0.001 8.991 8.991 cp_fm_cholesky_decompose 22 10.9 8.887 8.902 8.887 8.902 grid_integrate_task_list 128 12.3 8.555 8.737 8.555 8.737 qs_energies_init_hamiltonians 11 5.9 0.017 0.028 8.153 8.154 density_rs2pw 128 9.7 0.005 0.006 7.417 7.472 mp_alltoall_d11v 2415 14.1 6.840 6.977 6.840 6.977 calculate_dm_sparse 128 9.5 0.001 0.001 6.708 6.782 grid_collocate_task_list 128 9.7 6.414 6.488 6.414 6.488 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.381 6.436 fft3d_ps 1291 14.7 2.842 2.850 6.282 6.320 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.188 6.281 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.107000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2845.818182, yerr=139.653349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 1.259999E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.056 85.205 85.206 qs_energies 1 2.0 0.000 0.000 84.659 84.665 ls_scf 1 3.0 0.000 0.000 83.627 83.633 dbcsr_multiply_generic 111 6.7 0.014 0.014 72.519 72.688 multiply_cannon 111 7.7 0.024 0.029 55.946 56.964 multiply_cannon_loop 111 8.7 0.227 0.240 52.538 53.847 ls_scf_main 1 4.0 0.000 0.000 52.250 52.251 density_matrix_trs4 2 5.0 0.002 0.003 46.724 46.833 ls_scf_init_scf 1 4.0 0.000 0.000 28.341 28.343 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.228 27.274 mp_waitall_1 11031 10.9 22.537 26.009 22.537 26.009 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.917 24.936 multiply_cannon_multrec 2664 9.7 8.138 8.883 15.500 17.180 multiply_cannon_sync_h2d 2664 9.7 13.455 15.073 13.455 15.073 make_m2s 222 7.7 0.009 0.010 12.951 13.525 make_images 222 8.7 0.098 0.109 12.929 13.505 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.850 12.508 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.487 8.644 make_images_data 222 9.7 0.004 0.005 7.534 8.062 dbcsr_mm_accdrv_process 4760 10.4 0.582 0.693 6.983 7.931 hybrid_alltoall_any 227 10.6 0.216 1.829 6.599 7.896 dbcsr_mm_accdrv_process_sort 4760 11.4 6.200 7.073 6.200 7.073 calculate_norms 4752 9.8 5.494 6.046 5.494 6.046 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.038 5.179 mp_sum_l 887 5.1 3.116 4.747 3.116 4.747 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.059 3.831 mp_irecv_dv 6231 10.9 2.042 3.798 2.042 3.798 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.312 3.649 make_images_sizes 222 9.7 0.000 0.000 0.733 3.448 mp_alltoall_i44 222 10.7 0.733 3.448 0.733 3.448 arnoldi_extremal 4 6.8 0.000 0.000 3.164 3.197 arnoldi_normal_ev 4 7.8 0.001 0.002 3.164 3.197 build_subspace 16 8.4 0.009 0.012 3.076 3.078 ls_scf_post 1 4.0 0.000 0.000 3.035 3.041 ls_scf_store_result 1 5.0 0.000 0.000 2.858 2.898 dbcsr_special_finalize 555 9.7 0.005 0.006 2.330 2.785 dbcsr_merge_single_wm 555 10.7 0.458 0.593 2.321 2.775 make_images_pack 222 9.7 2.208 2.625 2.209 2.626 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.304 2.542 dbcsr_sort_data 658 11.4 2.120 2.512 2.120 2.512 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.457 2.069 2.459 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.275 2.336 buffer_matrices_ensure_size 222 8.7 1.750 2.061 1.750 2.061 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.757 1.758 rebuild_ks_matrix 3 7.3 0.000 0.000 1.747 1.749 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.747 1.749 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.206000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 2.172359E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.128 89.722 89.724 qs_energies 1 2.0 0.006 0.047 88.955 89.010 ls_scf 1 3.0 0.000 0.001 87.595 87.602 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.766 74.062 multiply_cannon 111 7.7 0.028 0.040 52.522 56.939 ls_scf_main 1 4.0 0.001 0.039 54.120 54.124 multiply_cannon_loop 111 8.7 0.136 0.147 49.709 52.664 density_matrix_trs4 2 5.0 0.003 0.034 48.471 48.707 ls_scf_init_scf 1 4.0 0.000 0.002 29.787 29.789 mp_waitall_1 9105 10.9 20.337 28.863 20.337 28.863 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.508 28.606 multiply_cannon_multrec 1332 9.7 13.342 16.948 22.630 27.348 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.138 26.145 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.306 19.616 make_m2s 222 7.7 0.007 0.007 14.889 15.481 make_images 222 8.7 1.368 1.687 14.858 15.452 dbcsr_mm_accdrv_process 4041 10.4 0.317 0.537 8.885 10.465 dbcsr_mm_accdrv_process_sort 4041 11.4 8.404 9.928 8.404 9.928 make_images_data 222 9.7 0.004 0.005 8.585 9.420 hybrid_alltoall_any 227 10.6 0.542 2.556 7.968 9.357 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.219 7.812 mp_irecv_dv 3311 11.0 3.198 7.758 3.198 7.758 mp_sum_l 887 5.1 4.884 7.564 4.884 7.564 calculate_norms 2376 9.8 6.065 6.793 6.065 6.793 multiply_cannon_sync_h2d 1332 9.7 4.906 6.387 4.906 6.387 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.624 5.915 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.894 5.133 arnoldi_extremal 4 6.8 0.000 0.000 4.580 4.592 arnoldi_normal_ev 4 7.8 0.001 0.004 4.579 4.592 build_subspace 16 8.4 0.014 0.021 4.333 4.336 ls_scf_post 1 4.0 0.001 0.004 3.689 3.695 ls_scf_store_result 1 5.0 0.000 0.000 3.367 3.509 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.122 3.350 dbcsr_matrix_vector_mult_local 304 10.0 2.746 3.223 2.748 3.225 mp_allgather_i34 111 8.7 0.808 3.018 0.808 3.018 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.598 2.688 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.094 2.567 dbcsr_data_new 4174 10.1 2.112 2.407 2.112 2.407 make_images_pack 222 9.7 1.823 2.137 1.826 2.139 dbcsr_sort_data 436 11.2 1.809 2.053 1.809 2.053 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.925 1.927 rebuild_ks_matrix 3 7.3 0.000 0.000 1.912 1.915 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.912 1.914 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.724000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1778.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 2.825130E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.064 92.035 92.036 qs_energies 1 2.0 0.000 0.001 91.473 91.475 ls_scf 1 3.0 0.000 0.001 89.937 89.940 dbcsr_multiply_generic 111 6.7 0.016 0.020 74.527 74.941 ls_scf_main 1 4.0 0.000 0.003 55.745 55.749 multiply_cannon 111 7.7 0.032 0.060 51.667 55.007 multiply_cannon_loop 111 8.7 0.117 0.129 48.925 52.937 density_matrix_trs4 2 5.0 0.002 0.004 49.815 49.987 mp_waitall_1 7281 11.0 22.990 33.082 22.990 33.082 ls_scf_init_scf 1 4.0 0.000 0.002 30.516 30.519 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.157 29.249 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.797 26.811 multiply_cannon_multrec 888 9.7 12.622 15.188 21.206 24.513 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.737 22.836 make_m2s 222 7.7 0.006 0.007 16.040 16.814 make_images 222 8.7 1.583 1.855 16.002 16.775 make_images_data 222 9.7 0.004 0.005 9.247 10.415 hybrid_alltoall_any 227 10.6 0.640 2.955 8.912 9.982 dbcsr_mm_accdrv_process 3754 10.4 0.323 0.489 8.096 9.343 dbcsr_mm_accdrv_process_sort 3754 11.4 7.662 8.854 7.662 8.854 mp_sum_l 887 5.1 5.129 8.306 5.129 8.306 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.481 7.200 mp_irecv_dv 2335 11.1 2.465 7.154 2.465 7.154 multiply_cannon_sync_h2d 888 9.7 6.063 7.101 6.063 7.101 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.643 6.749 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.976 6.513 arnoldi_extremal 4 6.8 0.000 0.000 5.099 5.116 arnoldi_normal_ev 4 7.8 0.001 0.005 5.099 5.116 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.772 5.003 build_subspace 16 8.4 0.014 0.021 4.800 4.806 calculate_norms 1584 9.8 4.333 4.725 4.333 4.725 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.444 3.775 ls_scf_post 1 4.0 0.000 0.001 3.676 3.680 dbcsr_matrix_vector_mult_local 304 10.0 3.033 3.614 3.036 3.616 mp_allgather_i34 111 8.7 0.864 3.548 0.864 3.548 ls_scf_store_result 1 5.0 0.000 0.000 3.406 3.498 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.872 3.010 dbcsr_data_new 4116 9.9 2.111 2.462 2.111 2.462 dbcsr_sort_data 325 11.1 1.897 2.127 1.897 2.127 make_images_sizes 222 9.7 0.000 0.000 0.942 2.057 mp_alltoall_i44 222 10.7 0.942 2.056 0.942 2.056 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.014 2.015 rebuild_ks_matrix 3 7.3 0.000 0.000 1.996 1.998 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.996 1.998 make_images_pack 222 9.7 1.626 1.871 1.629 1.873 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.036000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2296.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 3.331543E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.043 96.740 96.741 qs_energies 1 2.0 0.000 0.000 96.171 96.176 ls_scf 1 3.0 0.000 0.000 94.519 94.524 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.271 78.510 ls_scf_main 1 4.0 0.000 0.000 58.605 58.606 multiply_cannon 111 7.7 0.072 0.136 51.828 56.492 density_matrix_trs4 2 5.0 0.002 0.003 52.507 52.644 multiply_cannon_loop 111 8.7 0.154 0.168 46.630 48.851 ls_scf_init_scf 1 4.0 0.000 0.000 32.670 32.672 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.444 31.534 mp_waitall_1 6369 11.0 22.629 29.233 22.629 29.233 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.984 28.997 multiply_cannon_multrec 1332 9.7 14.162 17.198 22.060 24.909 make_m2s 222 7.7 0.007 0.007 20.993 22.445 make_images 222 8.7 3.145 3.603 20.943 22.398 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.249 16.968 make_images_data 222 9.7 0.004 0.004 11.722 13.399 hybrid_alltoall_any 227 10.6 0.797 3.760 11.062 12.883 dbcsr_mm_accdrv_process 3641 10.4 0.301 0.479 7.539 9.065 dbcsr_mm_accdrv_process_sort 3641 11.4 7.098 8.570 7.098 8.570 mp_sum_l 887 5.1 3.848 7.217 3.848 7.217 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.081 6.153 mp_irecv_dv 3229 10.9 2.056 6.068 2.056 6.068 multiply_cannon_sync_h2d 1332 9.7 5.472 6.061 5.472 6.061 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.997 5.696 arnoldi_extremal 4 6.8 0.000 0.000 5.268 5.278 arnoldi_normal_ev 4 7.8 0.001 0.005 5.268 5.277 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.490 5.109 build_subspace 16 8.4 0.014 0.021 4.941 4.950 mp_allgather_i34 111 8.7 2.257 4.693 2.257 4.693 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.527 4.657 calculate_norms 2376 9.8 4.178 4.511 4.178 4.511 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.628 3.945 dbcsr_matrix_vector_mult_local 304 10.0 3.204 3.704 3.207 3.706 dbcsr_sort_data 658 11.4 3.054 3.395 3.054 3.395 ls_scf_post 1 4.0 0.000 0.000 3.244 3.248 dbcsr_special_finalize 555 9.7 0.006 0.007 2.789 3.112 dbcsr_merge_single_wm 555 10.7 0.538 0.655 2.781 3.104 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.008 3.057 ls_scf_store_result 1 5.0 0.000 0.000 3.000 3.045 dbcsr_data_release 10477 10.7 1.580 2.443 1.580 2.443 dbcsr_finalize 304 7.8 0.049 0.061 1.809 2.004 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.741000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 4.735513E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.055 91.573 91.573 qs_energies 1 2.0 0.000 0.000 90.688 90.694 ls_scf 1 3.0 0.000 0.000 88.692 88.698 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.312 70.551 ls_scf_main 1 4.0 0.000 0.000 56.014 56.015 multiply_cannon 111 7.7 0.078 0.149 52.263 55.682 multiply_cannon_loop 111 8.7 0.088 0.093 49.720 50.865 density_matrix_trs4 2 5.0 0.002 0.003 49.060 49.153 ls_scf_init_scf 1 4.0 0.000 0.000 29.266 29.268 mp_waitall_1 5436 11.0 24.108 28.648 24.108 28.648 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.034 28.067 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.955 25.966 multiply_cannon_multrec 444 9.7 13.598 16.389 20.680 22.002 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.807 15.403 make_m2s 222 7.7 0.005 0.005 13.355 14.284 make_images 222 8.7 2.039 2.472 13.287 14.213 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.006 13.482 make_images_data 222 9.7 0.003 0.004 8.112 9.566 hybrid_alltoall_any 227 10.6 0.802 3.813 8.036 9.369 multiply_cannon_sync_h2d 444 9.7 6.721 8.152 6.721 8.152 dbcsr_mm_accdrv_process 3003 10.4 0.353 0.415 6.775 7.882 dbcsr_mm_accdrv_process_sort 3003 11.4 6.410 7.486 6.410 7.486 arnoldi_extremal 4 6.8 0.000 0.000 5.825 5.836 arnoldi_normal_ev 4 7.8 0.001 0.004 5.825 5.836 build_subspace 16 8.4 0.015 0.020 5.435 5.444 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.407 4.675 mp_sum_l 887 5.1 2.698 4.409 2.698 4.409 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.200 4.389 dbcsr_matrix_vector_mult_local 304 10.0 3.729 4.195 3.731 4.197 calculate_norms 792 9.8 3.638 3.718 3.638 3.718 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.534 3.701 mp_irecv_dv 1241 11.2 1.518 3.664 1.518 3.664 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.915 3.641 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.515 3.584 mp_allgather_i34 111 8.7 1.119 3.468 1.119 3.468 ls_scf_post 1 4.0 0.000 0.000 3.412 3.418 make_images_sizes 222 9.7 0.000 0.000 0.858 3.268 mp_alltoall_i44 222 10.7 0.857 3.268 0.857 3.268 ls_scf_store_result 1 5.0 0.000 0.000 3.205 3.240 dbcsr_finalize 304 7.8 0.062 0.077 2.200 2.299 dbcsr_data_new 4608 9.7 1.799 2.170 1.799 2.170 dbcsr_merge_all 275 8.9 0.479 0.524 2.059 2.140 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.018 2.019 rebuild_ks_matrix 3 7.3 0.000 0.000 1.986 1.987 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.986 1.987 qs_energies_init_hamiltonians 1 3.0 0.002 0.009 1.979 1.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.573000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3732.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 8.827486E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.071 0.088 104.655 104.655 qs_energies 1 2.0 0.000 0.000 103.340 103.349 ls_scf 1 3.0 0.000 0.000 100.383 100.391 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.083 74.225 ls_scf_main 1 4.0 0.000 0.000 63.190 63.190 density_matrix_trs4 2 5.0 0.002 0.003 54.261 54.320 multiply_cannon 111 7.7 0.176 0.359 48.172 50.193 multiply_cannon_loop 111 8.7 0.100 0.114 45.156 45.725 ls_scf_init_scf 1 4.0 0.000 0.000 33.432 33.433 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.939 31.965 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.240 29.247 mp_waitall_1 4527 11.1 21.262 25.038 21.262 25.038 make_m2s 222 7.7 0.005 0.005 22.313 23.415 make_images 222 8.7 3.577 3.892 22.206 23.306 multiply_cannon_multrec 444 9.7 17.828 18.484 22.468 23.155 hybrid_alltoall_any 227 10.6 1.653 3.621 12.519 15.232 make_images_data 222 9.7 0.003 0.004 12.710 14.846 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.977 10.202 multiply_cannon_sync_h2d 444 9.7 8.778 8.822 8.778 8.822 arnoldi_extremal 4 6.8 0.000 0.000 7.514 7.523 arnoldi_normal_ev 4 7.8 0.002 0.008 7.514 7.523 build_subspace 16 8.4 0.026 0.036 6.970 6.979 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.563 5.739 dbcsr_matrix_vector_mult_local 304 10.0 5.104 5.437 5.107 5.439 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.063 5.159 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.862 5.127 dbcsr_mm_accdrv_process 1814 10.4 0.290 0.357 4.454 4.582 dbcsr_mm_accdrv_process_sort 1814 11.4 4.118 4.251 4.118 4.251 ls_scf_post 1 4.0 0.000 0.000 3.760 3.769 make_images_sizes 222 9.7 0.000 0.000 1.472 3.597 mp_alltoall_i44 222 10.7 1.472 3.597 1.472 3.597 mp_allgather_i34 111 8.7 1.137 3.569 1.137 3.569 ls_scf_store_result 1 5.0 0.000 0.000 3.479 3.514 calculate_norms 792 9.8 3.242 3.292 3.242 3.292 dbcsr_finalize 304 7.8 0.082 0.089 3.077 3.188 dbcsr_merge_all 275 8.9 0.883 0.921 2.862 2.964 qs_energies_init_hamiltonians 1 3.0 0.002 0.004 2.927 2.927 dbcsr_complete_redistribute 5 7.6 1.442 1.503 2.749 2.872 matrix_ls_to_qs 2 6.0 0.000 0.000 2.394 2.521 dbcsr_sort_data 325 11.1 2.439 2.510 2.439 2.510 dbcsr_data_new 6591 9.6 1.823 2.390 1.823 2.390 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.381 2.383 rebuild_ks_matrix 3 7.3 0.000 0.000 2.315 2.317 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.315 2.317 dbcsr_new_transposed 4 7.5 0.243 0.257 2.277 2.288 dbcsr_frobenius_norm 74 6.6 2.057 2.128 2.190 2.223 dbcsr_add_d 103 6.2 0.000 0.000 2.124 2.204 dbcsr_add_anytype 103 7.2 0.858 0.889 2.124 2.204 dbcsr_data_release 12724 10.6 1.972 2.179 1.972 2.179 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=104.655000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7007.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0735bf4f46c35c349a3248eee1d7f7897895517a_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 588.218368E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4646925. 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 0.033 0.083 229.675 229.676 qs_mol_dyn_low 1 2.0 0.005 0.029 228.627 228.681 qs_forces 5 3.8 0.004 0.005 228.512 228.514 qs_energies 5 4.8 0.004 0.062 225.520 225.559 scf_env_do_scf 5 5.8 0.001 0.008 210.997 211.000 scf_env_do_scf_inner_loop 105 6.6 0.003 0.020 184.773 184.789 qs_scf_new_mos 105 7.6 0.000 0.001 145.279 145.519 qs_scf_loop_do_ot 105 8.6 0.001 0.001 145.278 145.518 ot_scf_mini 105 9.6 0.003 0.004 135.298 135.438 dbcsr_multiply_generic 1445 12.2 0.145 0.154 134.352 134.761 multiply_cannon 1445 13.2 0.276 0.288 115.223 117.292 multiply_cannon_loop 1445 14.2 2.725 2.901 113.495 114.847 velocity_verlet 4 3.0 0.003 0.012 107.058 107.059 ot_mini 105 10.6 0.001 0.001 60.778 60.897 multiply_cannon_multrec 69360 15.2 29.986 35.463 39.444 45.419 qs_ot_get_p 112 10.4 0.001 0.001 44.319 44.663 mp_waitall_1 488190 16.1 36.044 44.163 36.044 44.163 qs_ot_get_derivative 55 11.6 0.001 0.001 38.903 39.041 multiply_cannon_metrocomm3 69360 15.2 0.203 0.213 26.620 35.977 multiply_cannon_sync_h2d 69360 15.2 29.508 33.472 29.508 33.472 qs_ot_p2m_diag 40 11.0 0.020 0.030 32.825 32.943 cp_dbcsr_syevd 40 12.0 0.002 0.002 29.705 29.705 rebuild_ks_matrix 110 8.4 0.000 0.000 28.723 28.894 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.015 28.722 28.893 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.340 26.493 init_scf_loop 7 6.6 0.000 0.007 26.194 26.197 cp_fm_syevd 40 13.0 0.000 0.000 24.597 24.727 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.146 23.380 apply_single 62 13.6 0.000 0.000 23.146 23.379 prepare_preconditioner 7 7.6 0.000 0.001 21.303 21.339 make_preconditioner 7 8.6 0.000 0.003 21.303 21.339 ot_new_cg_direction 55 11.6 0.001 0.001 21.114 21.114 cp_fm_redistribute_end 40 14.0 9.931 19.821 9.936 19.822 cp_fm_syevd_base 40 14.0 9.878 19.769 9.878 19.769 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.500 16.957 calculate_rho_elec 110 8.6 0.030 0.033 16.499 16.956 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.993 15.188 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.202 14.310 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.181 14.247 mp_sum_l 4764 12.2 12.385 13.302 12.385 13.302 calculate_dm_sparse 110 9.5 0.000 0.001 11.751 11.918 init_scf_run 5 5.8 0.000 0.001 11.801 11.802 scf_env_initial_rho_setup 5 6.8 0.001 0.003 11.801 11.802 pw_transfer 1645 12.4 0.079 0.101 11.522 11.770 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 11.383 11.634 density_rs2pw 110 9.6 0.006 0.007 10.719 11.112 dbcsr_mm_accdrv_process 154766 15.8 5.779 6.215 9.325 10.428 qs_vxc_create 110 10.4 0.002 0.004 10.373 10.422 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.239 10.311 fft_wrap_pw1pw2_240 915 15.0 1.143 1.250 10.042 10.285 cp_fm_cholesky_invert 7 10.6 9.974 9.982 9.974 9.982 check_diag 80 13.5 8.685 8.934 9.511 9.642 fft3d_pb 915 16.0 2.398 2.700 8.241 8.532 sum_up_and_integrate 60 10.3 0.001 0.002 8.340 8.352 integrate_v_rspace 60 11.3 0.001 0.002 8.323 8.335 transfer_rs2pw 445 10.6 0.007 0.009 7.505 7.914 multiply_cannon_metrocomm1 69360 15.2 0.097 0.105 5.046 7.742 acc_transpose_blocks 69360 15.2 0.330 0.360 7.001 7.729 xc_rho_set_and_dset_create 110 12.4 0.077 0.101 7.276 7.543 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 7.219 7.236 calculate_first_density_matrix 1 7.0 0.000 0.011 7.027 7.044 xc_vxc_pw_create 60 11.3 0.039 0.050 6.943 6.993 make_m2s 2890 13.2 0.078 0.087 6.248 6.927 make_full_single_inverse 7 9.6 0.001 0.005 6.859 6.894 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.836 6.887 make_images 2890 14.2 0.239 0.260 6.141 6.820 xc_pw_derive 510 13.4 0.006 0.007 6.133 6.227 mp_alltoall_z22v 2340 17.7 5.260 5.498 5.260 5.498 mp_waitany 7680 13.5 4.414 5.085 4.414 5.085 acc_transpose_blocks_kernels 69360 16.2 0.801 0.856 4.455 4.968 potential_pw2rs 60 12.3 0.003 0.003 4.587 4.611 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=229.676000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.200000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 0735bf4f46c35c349a3248eee1d7f7897895517a Summary: empty Status: OK