=== This is the CP2K Performance-Test === Updating 185b7b66b..a72b41a0c Fast-forward tools/conventions/conventions.supp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: a72b41a0ce2772320984bdad80bb629625abe44d ################# 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 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 28.08.2023 # # \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/01 job id: 48753922 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/02 job id: 48753923 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/03 job id: 48753924 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/04 job id: 48753925 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/05 job id: 48753926 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/06 job id: 48753927 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/07 job id: 48753928 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/08 job id: 48753929 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/09 job id: 48753930 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/10 job id: 48753931 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/11 job id: 48753932 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/12 job id: 48753933 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/13 job id: 48753934 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/14 job id: 48753935 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/15 job id: 48753936 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/16 job id: 48753937 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/17 job id: 48753938 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/18 job id: 48753939 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/19 job id: 48753940 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/20 job id: 48753941 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/21 job id: 48753942 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/22 job id: 48753944 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/23 job id: 48753945 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/24 job id: 48753946 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/25 job id: 48753947 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/26 job id: 48753948 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/27 job id: 48753949 --- 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/a72b41a0ce2772320984bdad80bb629625abe44d_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 0.035 134.459 134.459 farming_run 1 2.0 133.921 133.922 134.428 134.431 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.482445E+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 0.023 114.730 114.730 qs_energies 1 2.0 0.000 0.000 114.507 114.514 mp2_main 1 3.0 0.001 0.001 112.327 112.335 mp2_gpw_main 1 4.0 0.182 0.336 111.316 111.323 mp2_ri_gpw_compute_in 1 5.0 0.199 0.210 92.069 92.210 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.620 54.747 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 41.000 45.773 get_2c_integrals 1 6.0 0.008 0.010 36.822 37.268 integrate_v_rspace 273 8.0 0.439 0.458 24.567 29.015 pw_transfer 6555 10.6 0.379 0.392 26.736 26.937 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.358 25.526 grid_integrate_task_list 273 9.0 20.484 25.345 20.484 25.345 fft_wrap_pw1pw2_100 2178 12.4 1.080 1.111 22.901 23.055 compute_2c_integrals 1 7.0 0.028 0.045 19.033 19.053 rpa_ri_compute_en 1 5.0 0.026 0.027 18.798 18.899 compute_2c_integrals_loop_lm 1 8.0 0.032 0.052 18.591 18.652 mp2_eri_2c_integrate_gpw 1 9.0 2.377 2.415 18.559 18.648 cp_fm_cholesky_decompose 12 8.2 17.709 18.121 17.709 18.121 cholesky_decomp 1 7.0 0.000 0.000 16.622 17.038 fft3d_s 5443 13.4 16.098 16.282 16.120 16.304 ao_to_mo_and_store_B_mult_1 272 7.0 10.781 15.296 10.781 15.296 calculate_wavefunction 272 8.0 5.430 5.520 12.333 13.045 rpa_num_int 1 6.0 0.001 0.020 10.787 10.797 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.594 10.611 calc_mat_Q 8 8.0 0.000 0.000 9.465 9.557 contract_S_to_Q 8 9.0 0.000 0.000 8.887 8.974 calc_potential_gpw 544 9.5 0.005 0.005 8.232 8.688 parallel_gemm_fm 14 9.1 0.000 0.000 8.472 8.572 parallel_gemm_fm_cosma 14 10.1 8.472 8.572 8.472 8.572 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.050 8.251 potential_pw2rs 545 10.0 0.107 0.109 7.459 8.102 create_integ_mat 1 6.0 0.013 0.028 7.783 7.793 collocate_single_gaussian 272 10.0 0.040 0.042 7.318 7.584 array2fm 1 7.0 0.000 0.000 6.717 7.177 pw_scatter_s 2720 13.7 4.346 4.414 4.346 4.414 pw_gather_s 2722 13.2 3.428 3.788 3.428 3.788 array2fm_buffer_send 1 8.0 2.966 3.165 2.966 3.165 pw_poisson_solve 545 10.5 1.120 1.177 2.201 2.315 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.323824, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2801.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 0.037 424.432 424.434 farming_run 1 2.0 423.122 423.126 424.396 424.398 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.244013E+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 26883829. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.034 217.220 217.221 qs_energies 1 2.0 0.000 0.000 216.933 216.955 scf_env_do_scf 1 3.0 0.000 0.000 114.393 114.394 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.464 113.471 rebuild_ks_matrix 4 6.0 0.000 0.000 113.462 113.469 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.462 113.469 hfx_ks_matrix 4 8.0 0.001 0.001 113.107 113.111 integrate_four_center 4 9.0 0.157 0.646 113.106 113.110 integrate_four_center_main 4 10.0 0.107 0.493 101.864 104.849 integrate_four_center_bin 268 11.0 101.757 104.836 101.757 104.836 mp2_main 1 3.0 0.004 0.025 102.239 102.260 mp2_gpw_main 1 4.0 0.052 0.074 101.384 101.407 init_scf_loop 1 4.0 0.000 0.000 96.652 96.653 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.176 75.424 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.923 55.167 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.162 41.485 46.300 integrate_v_rspace 95 8.0 0.397 0.561 27.966 32.625 pw_transfer 2240 10.6 0.147 0.181 29.500 30.068 mp2_ri_gpw_compute_en 1 5.0 0.064 0.088 27.034 29.184 fft_wrap_pw1pw2 1868 11.4 0.018 0.024 28.509 29.045 ao_to_mo_and_store_B_mult_1 91 7.0 10.757 28.698 10.757 28.698 grid_integrate_task_list 95 9.0 23.374 28.220 23.374 28.220 fft_wrap_pw1pw2_100 730 12.4 1.282 1.501 26.253 26.756 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.882 25.120 25.130 get_2c_integrals 1 6.0 0.000 0.000 20.167 20.194 compute_2c_integrals 1 7.0 0.009 0.028 19.151 19.160 fft3d_s 1823 13.4 18.472 18.905 18.486 18.919 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.597 18.908 mp2_eri_2c_integrate_gpw 1 9.0 1.736 1.869 18.596 18.908 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.739 17.739 calculate_wavefunction 91 8.0 2.012 2.043 9.618 9.864 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.589 8.761 9.343 potential_pw2rs 186 10.0 0.033 0.036 8.438 9.082 local_gemm 172 8.0 8.203 8.793 8.203 8.793 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.142 8.569 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.509 8.135 8.567 calc_potential_gpw 182 9.5 0.002 0.002 7.888 8.189 collocate_single_gaussian 91 10.0 0.017 0.022 7.741 7.969 integrate_four_center_load 4 10.0 0.000 0.000 6.756 6.761 hfx_load_balance 1 11.0 0.000 0.000 6.756 6.761 mp_sendrecv_dm3 2068 8.0 6.174 6.597 6.174 6.597 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.404 6.342 6.404 mp_sync 37 10.5 3.022 5.743 3.022 5.743 pw_gather_s 912 13.2 4.494 5.166 4.494 5.166 pw_scatter_s 910 13.7 3.861 4.345 3.861 4.345 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.387936, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1503.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.247552E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.091 58.539 58.543 qs_mol_dyn_low 1 2.0 0.003 0.004 57.087 57.095 qs_forces 11 3.9 0.008 0.011 57.023 57.024 qs_energies 11 4.9 0.003 0.011 55.384 55.407 scf_env_do_scf 11 5.9 0.001 0.001 48.566 48.567 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 45.675 45.676 dbcsr_multiply_generic 2286 12.5 0.109 0.114 34.925 35.423 qs_scf_new_mos 108 7.5 0.000 0.001 34.712 34.974 qs_scf_loop_do_ot 108 8.5 0.001 0.002 34.711 34.973 ot_scf_mini 108 9.5 0.002 0.003 32.976 33.146 multiply_cannon 2286 13.5 0.187 0.197 26.991 28.581 velocity_verlet 10 3.0 0.001 0.002 28.251 28.252 multiply_cannon_loop 2286 14.5 1.834 1.938 26.199 27.790 ot_mini 108 10.5 0.001 0.001 19.787 20.030 qs_ot_get_derivative 108 11.5 0.001 0.001 16.672 16.827 mp_waitall_1 245248 16.5 9.048 15.100 9.048 15.100 multiply_cannon_metrocomm3 54864 15.5 0.076 0.084 6.164 13.044 multiply_cannon_multrec 54864 15.5 3.638 5.704 7.693 11.075 qs_ot_get_p 119 10.4 0.054 0.432 8.846 9.134 rebuild_ks_matrix 119 8.3 0.000 0.000 8.429 8.567 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.015 8.429 8.567 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.395 7.522 mp_sum_l 7287 12.8 5.418 7.216 5.418 7.216 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.073 6.540 multiply_cannon_sync_h2d 54864 15.5 5.110 6.261 5.110 6.261 dbcsr_mm_accdrv_process 76910 16.1 1.825 2.854 3.968 5.612 init_scf_run 11 5.9 0.000 0.001 5.421 5.422 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.421 5.422 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.309 5.353 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.216 5.299 sum_up_and_integrate 119 10.3 0.001 0.001 4.894 4.901 integrate_v_rspace 119 11.3 0.002 0.002 4.882 4.892 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.681 4.824 calculate_rho_elec 119 8.7 0.011 0.016 4.681 4.824 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.453 4.453 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.195 4.196 cp_fm_redistribute_end 50 14.0 2.142 4.166 2.147 4.169 cp_fm_diag_elpa_base 50 14.0 2.015 4.051 2.019 4.060 calculate_dm_sparse 119 9.5 0.000 0.001 3.475 3.603 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.995 3.199 apply_single 119 13.6 0.000 0.000 2.995 3.199 acc_transpose_blocks 54864 15.5 0.239 0.265 2.593 3.127 calculate_first_density_matrix 1 7.0 0.000 0.004 3.048 3.051 multiply_cannon_metrocomm1 54864 15.5 0.058 0.064 1.872 2.903 init_scf_loop 11 6.9 0.002 0.012 2.867 2.870 ot_diis_step 108 11.5 0.006 0.006 2.845 2.846 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.621 2.684 density_rs2pw 119 9.7 0.004 0.004 2.600 2.681 jit_kernel_multiply 13 15.8 2.080 2.672 2.080 2.672 mp_sum_d 4135 12.0 1.898 2.561 1.898 2.561 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.426 2.429 wfi_extrapolate 11 7.9 0.001 0.001 2.302 2.302 make_m2s 4572 13.5 0.054 0.056 2.197 2.281 make_images 4572 14.5 0.136 0.141 2.114 2.197 potential_pw2rs 119 12.3 0.004 0.004 2.171 2.195 pw_transfer 1439 11.6 0.052 0.057 2.052 2.143 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.064 2.134 grid_integrate_task_list 119 12.3 2.029 2.134 2.029 2.134 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.976 2.070 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.944 1.986 mp_alltoall_d11v 2130 13.8 1.645 1.829 1.645 1.829 fft3d_ps 1201 14.6 0.376 0.482 1.692 1.783 transfer_rs2pw 487 10.6 0.005 0.006 1.651 1.752 fft_wrap_pw1pw2_140 487 13.2 0.139 0.153 1.546 1.642 transfer_pw2rs 487 13.2 0.006 0.006 1.542 1.560 mp_waitany 12084 13.8 1.337 1.448 1.337 1.448 acc_transpose_blocks_sync 164592 16.5 1.199 1.435 1.199 1.435 grid_collocate_task_list 119 9.7 1.345 1.407 1.345 1.407 acc_transpose_blocks_kernels 54864 16.5 0.251 0.386 1.110 1.376 arnoldi_extremal 119 11.4 0.003 0.014 1.177 1.374 arnoldi_normal_ev 119 12.4 0.018 0.087 1.174 1.372 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.805 1.214 prepare_preconditioner 11 7.9 0.000 0.000 1.143 1.181 make_preconditioner 11 8.9 0.000 0.001 1.143 1.181 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=58.543000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.927808E+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 957911. 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 0.008 0.029 41.738 41.739 qs_mol_dyn_low 1 2.0 0.003 0.003 41.269 41.277 qs_forces 11 3.9 0.002 0.003 41.077 41.078 qs_energies 11 4.9 0.002 0.002 39.365 39.370 scf_env_do_scf 11 5.9 0.001 0.001 33.313 33.314 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.673 30.673 dbcsr_multiply_generic 2286 12.5 0.104 0.106 22.930 23.273 qs_scf_new_mos 108 7.5 0.001 0.001 21.536 21.764 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.535 21.764 ot_scf_mini 108 9.5 0.002 0.003 20.579 20.747 velocity_verlet 10 3.0 0.002 0.002 19.306 19.310 multiply_cannon 2286 13.5 0.210 0.217 17.428 18.842 multiply_cannon_loop 2286 14.5 1.197 1.284 16.165 17.659 ot_mini 108 10.5 0.001 0.001 12.733 12.967 mp_waitall_1 200699 16.5 6.151 11.238 6.151 11.238 qs_ot_get_derivative 108 11.5 0.001 0.001 10.329 10.497 multiply_cannon_metrocomm3 27432 15.5 0.075 0.078 4.250 9.755 multiply_cannon_multrec 27432 15.5 1.820 4.040 6.239 9.149 rebuild_ks_matrix 119 8.3 0.000 0.000 7.085 7.222 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.084 7.222 dbcsr_mm_accdrv_process 47894 16.0 3.619 5.769 4.339 6.585 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.231 6.355 qs_ot_get_p 119 10.4 0.001 0.001 4.862 5.094 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.954 4.866 init_scf_run 11 5.9 0.000 0.001 4.476 4.477 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.476 4.476 mp_sum_l 7287 12.8 2.140 4.135 2.140 4.135 sum_up_and_integrate 119 10.3 0.001 0.001 3.965 3.976 integrate_v_rspace 119 11.3 0.002 0.003 3.951 3.961 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.901 3.925 calculate_rho_elec 119 8.7 0.021 0.024 3.901 3.924 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.107 3.782 apply_single 119 13.6 0.000 0.000 3.107 3.782 make_m2s 4572 13.5 0.052 0.054 2.907 3.234 make_images 4572 14.5 0.208 0.246 2.818 3.147 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.061 3.082 calculate_first_density_matrix 1 7.0 0.000 0.001 2.859 2.862 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.637 2.638 init_scf_loop 11 6.9 0.001 0.002 2.620 2.621 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.429 2.513 ot_diis_step 108 11.5 0.011 0.011 2.354 2.355 calculate_dm_sparse 119 9.5 0.000 0.001 2.242 2.321 density_rs2pw 119 9.7 0.004 0.004 2.176 2.261 multiply_cannon_sync_h2d 27432 15.5 1.720 2.258 1.720 2.258 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.256 2.257 cp_fm_redistribute_end 50 14.0 1.145 2.229 1.148 2.232 cp_fm_diag_elpa_base 50 14.0 1.051 2.132 1.079 2.170 pw_transfer 1439 11.6 0.065 0.068 1.959 1.992 acc_transpose_blocks 27432 15.5 0.118 0.123 1.618 1.981 grid_integrate_task_list 119 12.3 1.831 1.942 1.831 1.942 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.930 1.932 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.867 1.904 jit_kernel_multiply 8 16.5 0.663 1.810 0.663 1.810 make_images_data 4572 15.5 0.049 0.056 1.345 1.742 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.702 1.742 prepare_preconditioner 11 7.9 0.000 0.000 1.683 1.708 make_preconditioner 11 8.9 0.000 0.000 1.683 1.708 potential_pw2rs 119 12.3 0.006 0.007 1.684 1.698 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.582 1.642 hybrid_alltoall_any 4725 16.4 0.055 0.117 1.192 1.588 wfi_extrapolate 11 7.9 0.001 0.001 1.554 1.554 fft3d_ps 1201 14.6 0.520 0.576 1.502 1.535 fft_wrap_pw1pw2_140 487 13.2 0.160 0.169 1.439 1.475 mp_alltoall_d11v 2130 13.8 1.338 1.465 1.338 1.465 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.401 1.410 transfer_rs2pw 487 10.6 0.005 0.006 1.289 1.385 grid_collocate_task_list 119 9.7 1.289 1.359 1.289 1.359 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.261 1.307 transfer_pw2rs 487 13.2 0.005 0.006 1.102 1.117 mp_allgather_i34 2286 14.5 0.653 1.114 0.653 1.114 mp_sum_d 4135 12.0 0.550 1.026 0.550 1.026 make_images_sizes 4572 15.5 0.005 0.005 0.683 0.974 mp_alltoall_i44 4572 16.5 0.678 0.969 0.678 0.969 acc_transpose_blocks_sync 82296 16.5 0.814 0.961 0.814 0.961 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.944 0.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.911 0.924 parallel_gemm_fm 81 9.0 0.000 0.000 0.919 0.923 parallel_gemm_fm_cosma 81 10.0 0.919 0.923 0.919 0.923 acc_transpose_blocks_kernels 27432 16.5 0.188 0.279 0.662 0.872 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.739000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.636364, yerr=1.666391 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 521.084928E+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 0.069 0.164 35.277 35.289 qs_mol_dyn_low 1 2.0 0.003 0.003 34.764 34.838 qs_forces 11 3.9 0.013 0.088 34.696 34.696 qs_energies 11 4.9 0.132 0.353 32.951 32.959 scf_env_do_scf 11 5.9 0.001 0.001 27.464 27.465 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 24.930 24.931 dbcsr_multiply_generic 2286 12.5 0.100 0.106 17.882 18.083 qs_scf_new_mos 108 7.5 0.001 0.001 16.901 16.927 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.900 16.927 ot_scf_mini 108 9.5 0.003 0.004 16.121 16.145 velocity_verlet 10 3.0 0.002 0.002 15.529 15.531 multiply_cannon 2286 13.5 0.196 0.199 14.024 14.692 multiply_cannon_loop 2286 14.5 0.860 0.918 13.203 13.928 ot_mini 108 10.5 0.001 0.001 9.782 9.801 qs_ot_get_derivative 108 11.5 0.001 0.001 8.264 8.287 multiply_cannon_multrec 18288 15.5 1.890 2.880 7.136 7.696 rebuild_ks_matrix 119 8.3 0.000 0.000 6.248 6.267 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.019 6.248 6.267 dbcsr_mm_accdrv_process 38222 16.0 5.046 5.884 5.131 5.949 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.462 5.479 qs_ot_get_p 119 10.4 0.001 0.002 4.060 4.094 mp_waitall_1 158411 16.6 2.937 4.035 2.937 4.035 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.062 3.939 init_scf_run 11 5.9 0.000 0.001 3.845 3.845 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.844 3.845 sum_up_and_integrate 119 10.3 0.001 0.002 3.773 3.787 integrate_v_rspace 119 11.3 0.003 0.004 3.760 3.775 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.586 3.613 calculate_rho_elec 119 8.7 0.031 0.032 3.586 3.613 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.296 2.752 apply_single 119 13.6 0.000 0.000 2.296 2.751 calculate_first_density_matrix 1 7.0 0.001 0.003 2.444 2.600 init_scf_loop 11 6.9 0.004 0.017 2.517 2.519 multiply_cannon_metrocomm3 18288 15.5 0.049 0.051 1.528 2.483 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.452 2.464 make_m2s 4572 13.5 0.045 0.047 2.028 2.180 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.138 2.139 density_rs2pw 119 9.7 0.004 0.004 1.991 2.099 make_images 4572 14.5 0.195 0.208 1.942 2.094 calculate_dm_sparse 119 9.5 0.001 0.001 1.895 2.050 mp_sum_l 7287 12.8 1.524 2.041 1.524 2.041 pw_transfer 1439 11.6 0.065 0.068 1.995 2.016 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.902 1.925 grid_integrate_task_list 119 12.3 1.795 1.899 1.795 1.899 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.850 1.860 cp_fm_diag_elpa_base 50 14.0 1.825 1.842 1.848 1.858 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.844 1.847 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.833 1.842 acc_transpose_blocks 18288 15.5 0.082 0.083 1.644 1.767 prepare_preconditioner 11 7.9 0.000 0.001 1.707 1.710 make_preconditioner 11 8.9 0.001 0.003 1.707 1.710 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.662 1.672 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.562 1.647 potential_pw2rs 119 12.3 0.008 0.009 1.556 1.568 fft_wrap_pw1pw2_140 487 13.2 0.211 0.217 1.496 1.517 ot_diis_step 108 11.5 0.011 0.012 1.501 1.502 fft3d_ps 1201 14.6 0.527 0.547 1.471 1.493 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.216 1.374 grid_collocate_task_list 119 9.7 1.234 1.345 1.234 1.345 transfer_rs2pw 487 10.6 0.005 0.005 1.115 1.243 multiply_cannon_sync_h2d 18288 15.5 1.049 1.231 1.049 1.231 wfi_extrapolate 11 7.9 0.001 0.001 1.190 1.190 mp_alltoall_d11v 2130 13.8 0.875 1.071 0.875 1.071 make_images_data 4572 15.5 0.049 0.053 0.877 1.058 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.979 0.999 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 0.990 0.991 multiply_cannon_metrocomm1 18288 15.5 0.031 0.032 0.457 0.978 hybrid_alltoall_any 4725 16.4 0.059 0.117 0.754 0.944 transfer_pw2rs 487 13.2 0.004 0.004 0.936 0.943 arnoldi_extremal 119 11.4 0.002 0.005 0.860 0.888 arnoldi_normal_ev 119 12.4 0.003 0.008 0.858 0.883 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.868 0.870 acc_transpose_blocks_kernels 18288 16.5 0.218 0.226 0.810 0.863 jit_kernel_multiply 4 15.0 0.027 0.863 0.027 0.863 mp_alltoall_z22v 1201 16.6 0.777 0.852 0.777 0.852 acc_transpose_blocks_sync 54864 16.5 0.733 0.823 0.733 0.823 build_core_hamiltonian_matrix_ 11 4.9 0.005 0.013 0.685 0.765 cp_fm_cholesky_invert 11 10.9 0.740 0.744 0.740 0.744 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.289000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.181818, yerr=1.336085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.478464E+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 0.012 0.041 39.943 39.943 qs_mol_dyn_low 1 2.0 0.003 0.004 39.641 39.665 qs_forces 11 3.9 0.003 0.009 39.467 39.469 qs_energies 11 4.9 0.002 0.006 37.689 37.695 scf_env_do_scf 11 5.9 0.001 0.002 31.900 31.902 scf_env_do_scf_inner_loop 108 6.5 0.004 0.012 28.198 28.199 dbcsr_multiply_generic 2286 12.5 0.102 0.104 21.465 21.656 qs_scf_new_mos 108 7.5 0.001 0.001 19.624 19.701 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.623 19.701 velocity_verlet 10 3.0 0.002 0.002 19.555 19.561 ot_scf_mini 108 9.5 0.002 0.003 18.560 18.622 multiply_cannon 2286 13.5 0.220 0.229 17.260 17.703 multiply_cannon_loop 2286 14.5 1.555 1.632 16.212 16.572 ot_mini 108 10.5 0.001 0.001 11.359 11.425 multiply_cannon_multrec 27432 15.5 2.657 3.386 9.530 9.810 qs_ot_get_derivative 108 11.5 0.001 0.001 9.447 9.512 dbcsr_mm_accdrv_process 47916 15.9 6.083 8.253 6.772 8.316 rebuild_ks_matrix 119 8.3 0.000 0.000 6.636 6.701 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.636 6.700 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.878 5.933 init_scf_run 11 5.9 0.000 0.001 4.395 4.395 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.395 4.395 qs_ot_get_p 119 10.4 0.001 0.002 4.284 4.358 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.769 3.815 calculate_rho_elec 119 8.7 0.040 0.046 3.768 3.814 sum_up_and_integrate 119 10.3 0.001 0.001 3.725 3.730 integrate_v_rspace 119 11.3 0.003 0.003 3.713 3.718 init_scf_loop 11 6.9 0.001 0.004 3.680 3.682 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.279 3.671 mp_waitall_1 137007 16.6 2.268 2.902 2.268 2.902 acc_transpose_blocks 27432 15.5 0.123 0.129 2.700 2.808 calculate_first_density_matrix 1 7.0 0.000 0.003 2.795 2.797 prepare_preconditioner 11 7.9 0.000 0.000 2.768 2.775 make_preconditioner 11 8.9 0.000 0.001 2.768 2.775 make_m2s 4572 13.5 0.055 0.057 2.636 2.755 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.366 2.701 qs_ot_p2m_diag 50 11.0 0.016 0.024 2.659 2.670 make_images 4572 14.5 0.276 0.337 2.527 2.645 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.555 2.585 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.330 2.331 calculate_dm_sparse 119 9.5 0.001 0.001 2.197 2.263 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.128 2.260 apply_single 119 13.6 0.000 0.000 2.128 2.260 density_rs2pw 119 9.7 0.004 0.004 2.158 2.259 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.229 2.230 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.143 2.155 pw_transfer 1439 11.6 0.065 0.069 2.114 2.155 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.022 2.066 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.920 1.930 cp_fm_diag_elpa_base 50 14.0 1.883 1.902 1.917 1.927 grid_integrate_task_list 119 12.3 1.831 1.902 1.831 1.902 ot_diis_step 108 11.5 0.012 0.012 1.867 1.868 fft_wrap_pw1pw2_140 487 13.2 0.246 0.260 1.614 1.660 acc_transpose_blocks_sync 82296 16.5 1.472 1.600 1.472 1.600 fft3d_ps 1201 14.6 0.556 0.608 1.542 1.568 jit_kernel_multiply 7 16.0 0.623 1.565 0.623 1.565 mp_sum_l 7287 12.8 1.149 1.546 1.149 1.546 potential_pw2rs 119 12.3 0.009 0.010 1.498 1.502 wfi_extrapolate 11 7.9 0.001 0.001 1.425 1.425 grid_collocate_task_list 119 9.7 1.266 1.422 1.266 1.422 multiply_cannon_metrocomm3 27432 15.5 0.042 0.043 0.927 1.365 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.340 1.354 transfer_rs2pw 487 10.6 0.005 0.005 1.198 1.306 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.270 1.281 cp_fm_upper_to_full 72 14.2 0.826 1.183 0.826 1.183 make_images_data 4572 15.5 0.050 0.054 1.009 1.154 dbcsr_complete_redistribute 329 12.2 0.117 0.142 0.826 1.104 acc_transpose_blocks_kernels 27432 16.5 0.274 0.281 1.077 1.096 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.093 1.095 hybrid_alltoall_any 4725 16.4 0.067 0.156 0.844 1.040 mp_alltoall_d11v 2130 13.8 0.864 0.959 0.864 0.959 cp_fm_cholesky_invert 11 10.9 0.894 0.898 0.894 0.898 mp_alltoall_z22v 1201 16.6 0.868 0.896 0.868 0.896 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.799 0.881 transfer_pw2rs 487 13.2 0.004 0.004 0.863 0.866 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.854 0.860 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.589 0.859 multiply_cannon_metrocomm1 27432 15.5 0.036 0.037 0.239 0.847 jit_kernel_transpose 5 15.6 0.803 0.820 0.803 0.820 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.943000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.181818, yerr=2.166614 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 618.991616E+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 0.021 0.052 31.582 31.589 qs_mol_dyn_low 1 2.0 0.003 0.004 31.377 31.393 qs_forces 11 3.9 0.003 0.004 31.315 31.316 qs_energies 11 4.9 0.005 0.007 29.583 29.585 scf_env_do_scf 11 5.9 0.000 0.001 23.933 23.933 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 21.077 21.078 velocity_verlet 10 3.0 0.002 0.002 15.455 15.458 dbcsr_multiply_generic 2286 12.5 0.096 0.100 14.608 14.745 qs_scf_new_mos 108 7.5 0.001 0.001 13.074 13.101 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.074 13.101 ot_scf_mini 108 9.5 0.002 0.002 12.330 12.355 multiply_cannon 2286 13.5 0.224 0.228 11.615 12.068 multiply_cannon_loop 2286 14.5 0.642 0.682 10.653 10.893 ot_mini 108 10.5 0.001 0.001 7.084 7.113 multiply_cannon_multrec 9144 15.5 1.688 2.039 6.654 7.038 rebuild_ks_matrix 119 8.3 0.000 0.000 6.186 6.232 qs_ks_build_kohn_sham_matrix 119 9.3 0.024 0.040 6.186 6.231 qs_ot_get_derivative 108 11.5 0.001 0.001 5.764 5.789 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.536 5.578 dbcsr_mm_accdrv_process 12550 15.8 3.887 4.889 4.856 4.955 init_scf_run 11 5.9 0.000 0.001 4.174 4.174 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.174 4.174 sum_up_and_integrate 119 10.3 0.001 0.001 3.633 3.637 integrate_v_rspace 119 11.3 0.003 0.003 3.623 3.627 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.512 3.519 calculate_rho_elec 119 8.7 0.060 0.061 3.511 3.519 qs_ot_get_p 119 10.4 0.001 0.001 3.313 3.348 calculate_first_density_matrix 1 7.0 0.000 0.000 2.921 2.922 init_scf_loop 11 6.9 0.001 0.001 2.826 2.827 mp_waitall_1 115863 16.7 1.916 2.462 1.916 2.462 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.215 2.216 make_m2s 4572 13.5 0.034 0.035 2.046 2.197 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.152 2.155 pw_transfer 1439 11.6 0.066 0.068 2.127 2.136 make_images 4572 14.5 0.270 0.301 1.957 2.106 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.033 2.045 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.004 2.015 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.976 1.998 density_rs2pw 119 9.7 0.004 0.004 1.906 1.984 calculate_dm_sparse 119 9.5 0.000 0.000 1.938 1.957 grid_integrate_task_list 119 12.3 1.872 1.928 1.872 1.928 prepare_preconditioner 11 7.9 0.000 0.000 1.891 1.905 make_preconditioner 11 8.9 0.000 0.000 1.891 1.905 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.892 1.893 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.778 1.810 acc_transpose_blocks 9144 15.5 0.042 0.043 1.572 1.647 fft_wrap_pw1pw2_140 487 13.2 0.322 0.331 1.632 1.643 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.592 1.600 cp_fm_diag_elpa_base 50 14.0 1.563 1.582 1.590 1.598 jit_kernel_multiply 6 15.6 0.930 1.584 0.930 1.584 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.479 1.491 fft3d_ps 1201 14.6 0.560 0.571 1.447 1.455 potential_pw2rs 119 12.3 0.010 0.011 1.409 1.415 grid_collocate_task_list 119 9.7 1.297 1.392 1.297 1.392 ot_diis_step 108 11.5 0.013 0.013 1.302 1.302 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.294 1.299 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.234 1.277 apply_single 119 13.6 0.000 0.000 1.234 1.277 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.235 1.236 wfi_extrapolate 11 7.9 0.001 0.001 1.199 1.199 make_images_data 4572 15.5 0.043 0.047 0.890 1.073 hybrid_alltoall_any 4725 16.4 0.066 0.179 0.836 1.061 transfer_rs2pw 487 10.6 0.004 0.004 0.911 0.989 cp_fm_cholesky_invert 11 10.9 0.943 0.945 0.943 0.945 mp_alltoall_d11v 2130 13.8 0.830 0.936 0.830 0.936 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.874 0.922 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.865 0.873 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.800 0.813 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 0.453 0.807 mp_alltoall_z22v 1201 16.6 0.760 0.795 0.760 0.795 transfer_pw2rs 487 13.2 0.003 0.004 0.779 0.782 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.775 0.777 acc_transpose_blocks_sync 27432 16.5 0.715 0.775 0.715 0.775 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.683 0.735 mp_allgather_i34 2286 14.5 0.271 0.723 0.271 0.723 multiply_cannon_metrocomm1 9144 15.5 0.024 0.025 0.478 0.707 jit_kernel_transpose 5 15.6 0.682 0.694 0.682 0.694 dbcsr_complete_redistribute 329 12.2 0.184 0.199 0.608 0.636 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.589000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=586.090909, yerr=5.264884 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 760.651776E+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 0.011 0.030 45.283 45.284 qs_mol_dyn_low 1 2.0 0.003 0.004 44.143 44.150 qs_forces 11 3.9 0.003 0.003 44.078 44.079 qs_energies 11 4.9 0.001 0.002 42.051 42.054 scf_env_do_scf 11 5.9 0.001 0.001 36.136 36.136 scf_env_do_scf_inner_loop 108 6.5 0.004 0.007 27.964 27.965 velocity_verlet 10 3.0 0.002 0.002 24.904 24.910 dbcsr_multiply_generic 2286 12.5 0.103 0.106 19.799 20.044 qs_scf_new_mos 108 7.5 0.001 0.001 18.266 18.359 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.265 18.358 ot_scf_mini 108 9.5 0.002 0.002 17.061 17.161 multiply_cannon 2286 13.5 0.299 0.303 15.431 16.433 multiply_cannon_loop 2286 14.5 0.872 0.885 14.091 15.150 ot_mini 108 10.5 0.001 0.001 10.248 10.367 multiply_cannon_multrec 9144 15.5 3.438 4.816 8.989 9.110 qs_ot_get_derivative 108 11.5 0.001 0.001 8.140 8.240 init_scf_loop 11 6.9 0.001 0.003 8.141 8.143 rebuild_ks_matrix 119 8.3 0.000 0.000 7.277 7.421 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 7.276 7.421 prepare_preconditioner 11 7.9 0.000 0.000 7.093 7.107 make_preconditioner 11 8.9 0.000 0.000 7.093 7.107 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.661 6.985 dbcsr_mm_accdrv_process 12550 15.8 4.684 6.697 5.416 6.751 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.551 6.683 cp_fm_upper_to_full 72 14.2 3.175 4.552 3.175 4.552 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.206 4.210 calculate_rho_elec 119 8.7 0.118 0.121 4.205 4.210 qs_ot_get_p 119 10.4 0.001 0.001 3.831 3.991 sum_up_and_integrate 119 10.3 0.001 0.001 3.914 3.920 integrate_v_rspace 119 11.3 0.004 0.004 3.903 3.910 init_scf_run 11 5.9 0.000 0.001 3.844 3.844 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.844 3.844 mp_waitall_1 94719 16.7 2.579 3.715 2.579 3.715 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.949 3.401 dbcsr_complete_redistribute 329 12.2 0.286 0.295 2.036 2.848 make_m2s 4572 13.5 0.038 0.038 2.608 2.793 pw_transfer 1439 11.6 0.068 0.069 2.731 2.736 make_images 4572 14.5 0.354 0.386 2.488 2.673 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.632 2.638 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.292 2.601 apply_single 119 13.6 0.000 0.000 2.291 2.600 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.699 2.505 calculate_dm_sparse 119 9.5 0.000 0.000 2.479 2.491 multiply_cannon_metrocomm3 9144 15.5 0.022 0.022 1.426 2.447 calculate_first_density_matrix 1 7.0 0.000 0.000 2.295 2.297 qs_ot_p2m_diag 50 11.0 0.043 0.043 2.285 2.287 density_rs2pw 119 9.7 0.004 0.004 2.189 2.230 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.426 2.226 mp_alltoall_i22 627 13.8 1.418 2.220 1.418 2.220 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.165 2.215 fft_wrap_pw1pw2_140 487 13.2 0.575 0.580 2.186 2.195 grid_integrate_task_list 119 12.3 2.110 2.126 2.110 2.126 ot_diis_step 108 11.5 0.014 0.014 2.076 2.077 mp_sum_l 7287 12.8 1.209 2.020 1.209 2.020 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.906 1.906 acc_transpose_blocks 9144 15.5 0.045 0.046 1.829 1.878 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.855 1.855 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.768 1.768 fft3d_ps 1201 14.6 0.597 0.611 1.729 1.734 cp_fm_cholesky_invert 11 10.9 1.642 1.645 1.642 1.645 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.583 1.631 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.579 1.579 cp_fm_diag_elpa_base 50 14.0 1.428 1.482 1.577 1.578 grid_collocate_task_list 119 9.7 1.543 1.564 1.543 1.564 wfi_extrapolate 11 7.9 0.001 0.001 1.480 1.481 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.450 1.456 hybrid_alltoall_any 4725 16.4 0.091 0.151 1.178 1.402 make_images_data 4572 15.5 0.048 0.051 1.156 1.402 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.367 1.391 potential_pw2rs 119 12.3 0.014 0.015 1.382 1.384 mp_alltoall_d11v 2130 13.8 1.246 1.310 1.246 1.310 acc_transpose_blocks_sync 27432 16.5 1.106 1.135 1.106 1.135 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.096 1.111 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.994 1.038 jit_kernel_multiply 6 15.5 0.703 1.034 0.703 1.034 mp_alltoall_z22v 1201 16.6 0.995 1.020 0.995 1.020 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.939 0.952 qs_create_task_list 11 7.9 0.000 0.001 0.932 0.944 generate_qs_task_list 11 8.9 0.367 0.388 0.931 0.943 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=45.284000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=716.636364, yerr=12.643883 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 499.326976E+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 310679. 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 0.018 0.034 85.540 85.541 qs_mol_dyn_low 1 2.0 0.003 0.003 85.232 85.242 qs_forces 11 3.9 0.003 0.003 85.156 85.157 qs_energies 11 4.9 0.003 0.016 82.279 82.295 scf_env_do_scf 11 5.9 0.000 0.001 73.019 73.022 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 67.351 67.351 dbcsr_multiply_generic 2055 12.4 0.110 0.114 53.156 53.447 qs_scf_new_mos 99 7.5 0.000 0.001 49.881 49.979 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.880 49.978 ot_scf_mini 99 9.5 0.002 0.002 47.397 47.502 multiply_cannon 2055 13.4 0.184 0.189 43.861 44.661 velocity_verlet 10 3.0 0.001 0.003 44.561 44.562 multiply_cannon_loop 2055 14.4 1.806 1.864 42.786 43.615 ot_mini 99 10.5 0.001 0.001 27.723 27.808 qs_ot_get_derivative 99 11.5 0.001 0.001 20.874 21.000 multiply_cannon_multrec 49320 15.4 11.309 11.950 17.296 17.885 rebuild_ks_matrix 110 8.3 0.000 0.000 14.710 14.823 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.710 14.823 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.912 13.023 mp_waitall_1 220248 16.4 11.963 12.825 11.963 12.825 qs_ot_get_p 110 10.4 0.001 0.001 10.784 10.895 multiply_cannon_sync_h2d 49320 15.4 9.483 9.981 9.483 9.981 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.127 8.716 multiply_cannon_metrocomm3 49320 15.4 0.085 0.089 7.210 8.135 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.272 7.984 apply_single 110 13.6 0.000 0.001 7.272 7.983 qs_ot_p2m_diag 48 11.0 0.013 0.020 7.400 7.453 sum_up_and_integrate 110 10.3 0.001 0.003 7.159 7.170 init_scf_run 11 5.9 0.000 0.001 7.159 7.159 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.159 7.159 integrate_v_rspace 110 11.3 0.003 0.003 7.133 7.151 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.575 6.731 calculate_rho_elec 110 8.6 0.021 0.024 6.575 6.731 ot_diis_step 99 11.5 0.006 0.006 6.614 6.615 cp_dbcsr_syevd 48 12.0 0.003 0.005 6.305 6.306 dbcsr_mm_accdrv_process 87628 16.1 3.017 3.128 5.858 6.155 mp_sum_l 6594 12.7 4.728 5.848 4.728 5.848 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.622 5.650 cp_fm_diag_elpa_base 48 14.0 5.606 5.636 5.619 5.647 init_scf_loop 11 6.9 0.000 0.001 5.639 5.640 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.586 5.635 make_m2s 4110 13.4 0.061 0.066 4.102 4.240 make_images 4110 14.4 0.180 0.192 4.006 4.147 multiply_cannon_metrocomm1 49320 15.4 0.067 0.069 2.797 4.100 wfi_extrapolate 11 7.9 0.001 0.001 4.078 4.078 calculate_dm_sparse 110 9.5 0.001 0.001 3.876 4.001 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.837 3.842 density_rs2pw 110 9.6 0.004 0.005 3.547 3.726 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.585 3.628 prepare_preconditioner 11 7.9 0.000 0.000 3.442 3.463 make_preconditioner 11 8.9 0.000 0.000 3.441 3.463 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.417 3.461 grid_integrate_task_list 110 12.3 3.261 3.422 3.261 3.422 pw_transfer 1331 11.6 0.056 0.063 3.283 3.367 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.194 3.281 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.215 3.265 acc_transpose_blocks 49320 15.4 0.221 0.230 2.863 3.132 calculate_first_density_matrix 1 7.0 0.000 0.000 2.974 2.982 fft_wrap_pw1pw2_140 451 13.1 0.388 0.426 2.665 2.753 potential_pw2rs 110 12.3 0.006 0.006 2.725 2.748 jit_kernel_multiply 13 15.9 2.563 2.589 2.563 2.589 mp_alltoall_d11v 2046 13.8 2.191 2.578 2.191 2.578 fft3d_ps 1111 14.6 0.796 0.889 2.490 2.553 grid_collocate_task_list 110 9.6 2.154 2.312 2.154 2.312 transfer_rs2pw 451 10.6 0.005 0.006 1.982 2.160 mp_waitany 14300 13.8 1.808 2.100 1.808 2.100 make_images_data 4110 15.4 0.045 0.048 1.818 1.996 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.929 1.946 cp_fm_cholesky_invert 11 10.9 1.887 1.891 1.887 1.891 hybrid_alltoall_any 4261 16.3 0.086 0.487 1.573 1.848 mp_sum_d 3889 11.9 1.397 1.846 1.397 1.846 transfer_pw2rs 451 13.1 0.006 0.007 1.817 1.832 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.684 1.714 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.541000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.272727, yerr=1.813631 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 597.159936E+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 2766485. 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 0.032 0.153 71.077 71.080 qs_mol_dyn_low 1 2.0 0.003 0.004 70.558 70.633 qs_forces 11 3.9 0.014 0.048 70.362 70.363 qs_energies 11 4.9 0.010 0.030 66.855 66.870 scf_env_do_scf 11 5.9 0.001 0.001 58.020 58.024 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 50.253 50.256 dbcsr_multiply_generic 2055 12.4 0.118 0.122 38.581 38.762 velocity_verlet 10 3.0 0.008 0.012 36.624 36.632 qs_scf_new_mos 99 7.5 0.001 0.001 34.133 34.307 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.133 34.306 multiply_cannon 2055 13.4 0.224 0.244 31.712 32.691 ot_scf_mini 99 9.5 0.003 0.003 32.455 32.611 multiply_cannon_loop 2055 14.4 1.173 1.197 30.403 31.311 ot_mini 99 10.5 0.001 0.001 18.868 19.038 multiply_cannon_multrec 24660 15.4 6.987 9.138 14.027 15.942 rebuild_ks_matrix 110 8.3 0.000 0.000 13.807 13.935 qs_ks_build_kohn_sham_matrix 110 9.3 0.017 0.030 13.806 13.935 qs_ot_get_derivative 99 11.5 0.001 0.001 13.080 13.234 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.064 12.178 mp_waitall_1 176588 16.5 7.906 10.544 7.906 10.544 multiply_cannon_metrocomm3 24660 15.4 0.075 0.077 5.368 7.779 init_scf_loop 11 6.9 0.002 0.006 7.731 7.735 multiply_cannon_sync_h2d 24660 15.4 6.427 7.353 6.427 7.353 dbcsr_mm_accdrv_process 52282 16.1 5.458 6.312 6.870 7.189 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.505 7.147 apply_single 110 13.6 0.000 0.001 6.504 7.147 qs_ot_get_p 110 10.4 0.001 0.002 6.876 7.071 sum_up_and_integrate 110 10.3 0.002 0.003 6.569 6.592 integrate_v_rspace 110 11.3 0.003 0.004 6.542 6.564 init_scf_run 11 5.9 0.000 0.001 6.305 6.306 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.305 6.306 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.047 6.054 calculate_rho_elec 110 8.6 0.039 0.047 6.046 6.054 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.054 5.790 ot_diis_step 99 11.5 0.010 0.010 5.739 5.740 prepare_preconditioner 11 7.9 0.000 0.001 5.666 5.698 make_preconditioner 11 8.9 0.001 0.002 5.666 5.698 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.256 5.415 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.891 4.913 make_m2s 4110 13.4 0.058 0.061 4.388 4.816 make_images 4110 14.4 0.411 0.468 4.279 4.701 cp_dbcsr_syevd 48 12.0 0.003 0.004 4.418 4.419 pw_transfer 1331 11.6 0.066 0.072 3.712 3.859 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.809 3.824 cp_fm_diag_elpa_base 48 14.0 3.759 3.775 3.806 3.821 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.605 3.755 wfi_extrapolate 11 7.9 0.001 0.001 3.559 3.559 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.363 3.448 density_rs2pw 110 9.6 0.004 0.005 3.269 3.420 grid_integrate_task_list 110 12.3 3.171 3.346 3.171 3.346 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.328 3.330 fft_wrap_pw1pw2_140 451 13.1 0.459 0.472 3.052 3.210 calculate_dm_sparse 110 9.5 0.001 0.001 3.003 3.030 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.980 3.029 fft3d_ps 1111 14.6 1.110 1.334 2.702 2.859 hybrid_alltoall_any 4261 16.3 0.108 0.455 2.067 2.857 make_images_data 4110 15.4 0.050 0.054 2.387 2.840 calculate_first_density_matrix 1 7.0 0.001 0.003 2.642 2.645 cp_fm_cholesky_invert 11 10.9 2.626 2.633 2.626 2.633 mp_sum_l 6594 12.7 1.851 2.632 1.851 2.632 potential_pw2rs 110 12.3 0.009 0.009 2.432 2.452 acc_transpose_blocks 24660 15.4 0.118 0.121 2.039 2.312 grid_collocate_task_list 110 9.6 2.172 2.287 2.172 2.287 jit_kernel_multiply 11 16.1 1.049 2.098 1.049 2.098 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.996 2.016 mp_alltoall_d11v 2046 13.8 1.795 1.995 1.795 1.995 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.940 1.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.901 1.917 transfer_rs2pw 451 10.6 0.006 0.007 1.572 1.732 mp_allgather_i34 2055 14.4 0.600 1.669 0.600 1.669 multiply_cannon_metrocomm4 22605 15.4 0.079 0.084 0.769 1.606 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.566 1.577 build_core_hamiltonian_matrix_ 11 4.9 0.004 0.012 1.392 1.500 mp_irecv_dv 57340 16.2 0.640 1.485 0.640 1.485 dbcsr_complete_redistribute 325 12.2 0.242 0.304 1.179 1.447 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.080000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=563.272727, yerr=7.978276 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 666.804224E+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 0.013 0.045 62.531 62.532 qs_mol_dyn_low 1 2.0 0.003 0.003 62.174 62.184 qs_forces 11 3.9 0.011 0.032 61.811 61.812 qs_energies 11 4.9 0.002 0.007 58.596 58.607 scf_env_do_scf 11 5.9 0.000 0.001 50.153 50.153 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.285 41.286 velocity_verlet 10 3.0 0.002 0.002 33.595 33.606 dbcsr_multiply_generic 2055 12.4 0.110 0.115 29.242 29.497 qs_scf_new_mos 99 7.5 0.001 0.001 26.409 26.513 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.408 26.512 ot_scf_mini 99 9.5 0.002 0.003 25.136 25.252 multiply_cannon 2055 13.4 0.215 0.222 22.686 23.772 multiply_cannon_loop 2055 14.4 0.817 0.876 21.427 22.659 ot_mini 99 10.5 0.001 0.001 14.232 14.349 rebuild_ks_matrix 110 8.3 0.000 0.000 12.308 12.436 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.308 12.436 multiply_cannon_multrec 16440 15.4 3.725 5.059 9.893 11.185 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.836 10.953 mp_waitall_1 139946 16.5 7.041 9.958 7.041 9.958 qs_ot_get_derivative 99 11.5 0.001 0.001 9.735 9.849 init_scf_loop 11 6.9 0.001 0.005 8.824 8.826 multiply_cannon_metrocomm3 16440 15.4 0.047 0.049 4.317 7.305 prepare_preconditioner 11 7.9 0.000 0.001 7.043 7.067 make_preconditioner 11 8.9 0.000 0.002 7.043 7.067 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.371 6.714 sum_up_and_integrate 110 10.3 0.002 0.003 6.441 6.455 integrate_v_rspace 110 11.3 0.003 0.004 6.415 6.429 qs_ot_get_p 110 10.4 0.001 0.001 6.021 6.160 dbcsr_mm_accdrv_process 34862 16.1 5.303 5.679 6.014 6.128 init_scf_run 11 5.9 0.000 0.001 5.967 5.968 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.967 5.968 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.866 5.877 calculate_rho_elec 110 8.6 0.058 0.059 5.866 5.877 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.008 5.446 apply_single 110 13.6 0.000 0.000 5.008 5.446 make_m2s 4110 13.4 0.050 0.052 4.320 4.729 make_images 4110 14.4 0.400 0.522 4.205 4.612 ot_diis_step 99 11.5 0.011 0.011 4.464 4.465 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.286 4.291 multiply_cannon_sync_h2d 16440 15.4 3.282 4.049 3.282 4.049 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.334 3.990 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.892 3.893 pw_transfer 1331 11.6 0.066 0.073 3.648 3.657 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.541 3.552 grid_integrate_task_list 110 12.3 3.201 3.413 3.201 3.413 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.289 3.300 cp_fm_diag_elpa_base 48 14.0 3.220 3.252 3.287 3.298 density_rs2pw 110 9.6 0.004 0.005 3.096 3.247 wfi_extrapolate 11 7.9 0.001 0.001 3.031 3.032 fft_wrap_pw1pw2_140 451 13.1 0.578 0.585 2.998 3.013 make_images_data 4110 15.4 0.047 0.052 2.381 2.886 calculate_first_density_matrix 1 7.0 0.002 0.018 2.838 2.840 cp_fm_cholesky_invert 11 10.9 2.821 2.827 2.821 2.827 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.825 2.827 hybrid_alltoall_any 4261 16.3 0.110 0.382 2.155 2.762 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.623 2.691 calculate_dm_sparse 110 9.5 0.001 0.001 2.546 2.589 fft3d_ps 1111 14.6 1.090 1.097 2.484 2.490 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.434 2.483 multiply_cannon_metrocomm4 14385 15.4 0.049 0.053 0.879 2.437 grid_collocate_task_list 110 9.6 2.221 2.354 2.221 2.354 mp_irecv_dv 48980 15.7 0.803 2.298 0.803 2.298 potential_pw2rs 110 12.3 0.011 0.012 2.266 2.275 mp_sum_l 6594 12.7 1.621 2.239 1.621 2.239 mp_alltoall_d11v 2046 13.8 1.887 2.086 1.887 2.086 qs_energies_init_hamiltonians 11 5.9 0.012 0.027 2.013 2.021 dbcsr_complete_redistribute 325 12.2 0.335 0.383 1.561 2.020 cp_fm_upper_to_full 70 14.2 1.382 1.751 1.382 1.751 acc_transpose_blocks 16440 15.4 0.078 0.080 1.592 1.737 cp_fm_cholesky_decompose 22 10.9 1.691 1.712 1.691 1.712 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.669 1.683 mp_allgather_i34 2055 14.4 0.568 1.590 0.568 1.590 transfer_rs2pw 451 10.6 0.005 0.006 1.388 1.541 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.043 1.486 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.376 1.476 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.460 1.474 mp_waitany 17072 13.8 1.192 1.350 1.192 1.350 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.331 1.344 transfer_pw2rs 451 13.1 0.005 0.005 1.275 1.281 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.532000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.454545, yerr=7.139692 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 729.190400E+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 0.020 0.092 69.288 69.290 qs_mol_dyn_low 1 2.0 0.003 0.004 68.893 68.905 qs_forces 11 3.9 0.003 0.005 68.794 68.794 qs_energies 11 4.9 0.011 0.078 65.323 65.327 scf_env_do_scf 11 5.9 0.001 0.001 56.345 56.348 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.217 44.218 velocity_verlet 10 3.0 0.006 0.013 38.514 38.517 dbcsr_multiply_generic 2055 12.4 0.117 0.124 31.819 32.010 qs_scf_new_mos 99 7.5 0.001 0.001 29.249 29.346 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.248 29.346 ot_scf_mini 99 9.5 0.003 0.003 27.538 27.628 multiply_cannon 2055 13.4 0.238 0.257 24.270 25.455 multiply_cannon_loop 2055 14.4 1.437 1.503 22.741 23.356 ot_mini 99 10.5 0.001 0.001 15.584 15.697 multiply_cannon_multrec 24660 15.4 4.192 6.805 13.141 14.522 rebuild_ks_matrix 110 8.3 0.000 0.000 12.176 12.296 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.176 12.296 init_scf_loop 11 6.9 0.001 0.003 12.085 12.086 qs_ot_get_derivative 99 11.5 0.001 0.001 11.367 11.461 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.738 10.843 prepare_preconditioner 11 7.9 0.000 0.000 10.287 10.301 make_preconditioner 11 8.9 0.000 0.001 10.287 10.301 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.488 9.959 dbcsr_mm_accdrv_process 52304 16.0 7.633 9.093 8.791 9.739 qs_ot_get_p 110 10.4 0.001 0.001 6.718 6.851 mp_waitall_1 121746 16.5 4.887 6.696 4.887 6.696 sum_up_and_integrate 110 10.3 0.001 0.002 6.393 6.405 integrate_v_rspace 110 11.3 0.003 0.006 6.367 6.380 make_m2s 4110 13.4 0.060 0.062 5.765 6.130 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.084 6.091 init_scf_run 11 5.9 0.000 0.001 6.091 6.091 calculate_rho_elec 110 8.6 0.078 0.081 6.083 6.091 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.090 6.091 make_images 4110 14.4 0.580 0.700 5.622 5.983 cp_fm_upper_to_full 70 14.2 3.358 4.879 3.358 4.879 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.692 4.709 ot_diis_step 99 11.5 0.011 0.011 4.173 4.174 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.081 4.152 apply_single 110 13.6 0.000 0.000 4.080 4.151 cp_dbcsr_syevd 48 12.0 0.003 0.004 4.097 4.097 dbcsr_complete_redistribute 325 12.2 0.424 0.496 2.811 3.944 pw_transfer 1331 11.6 0.065 0.074 3.803 3.838 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.696 3.734 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.640 3.691 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.533 3.585 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.488 3.497 cp_fm_diag_elpa_base 48 14.0 3.320 3.389 3.485 3.495 grid_integrate_task_list 110 12.3 3.277 3.419 3.277 3.419 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.249 3.366 density_rs2pw 110 9.6 0.004 0.004 3.166 3.357 multiply_cannon_metrocomm3 24660 15.4 0.039 0.040 1.623 3.352 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.252 3.255 make_images_data 4110 15.4 0.051 0.055 2.838 3.195 hybrid_alltoall_any 4261 16.3 0.125 0.463 2.361 3.190 fft_wrap_pw1pw2_140 451 13.1 0.610 0.630 3.089 3.129 wfi_extrapolate 11 7.9 0.001 0.001 3.122 3.122 calculate_dm_sparse 110 9.5 0.001 0.001 3.013 3.040 cp_fm_cholesky_invert 11 10.9 2.956 2.966 2.956 2.966 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.790 2.898 calculate_first_density_matrix 1 7.0 0.001 0.006 2.871 2.874 mp_alltoall_i22 605 13.7 1.698 2.873 1.698 2.873 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.807 2.842 fft3d_ps 1111 14.6 1.082 1.112 2.578 2.594 multiply_cannon_sync_h2d 24660 15.4 2.360 2.541 2.360 2.541 acc_transpose_blocks 24660 15.4 0.117 0.120 2.451 2.541 grid_collocate_task_list 110 9.6 2.267 2.481 2.267 2.481 qs_energies_init_hamiltonians 11 5.9 0.011 0.021 2.289 2.289 potential_pw2rs 110 12.3 0.013 0.014 2.206 2.211 mp_alltoall_d11v 2046 13.8 1.893 2.176 1.893 2.176 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.876 1.915 cp_fm_cholesky_decompose 22 10.9 1.817 1.865 1.817 1.865 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.614 1.716 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.684 1.697 mp_sum_l 6594 12.7 1.122 1.684 1.122 1.684 multiply_cannon_metrocomm4 20550 15.4 0.064 0.066 0.838 1.600 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.553 1.570 transfer_rs2pw 451 10.6 0.005 0.006 1.371 1.570 mp_allgather_i34 2055 14.4 0.611 1.543 0.611 1.543 mp_irecv_dv 62702 16.1 0.732 1.516 0.732 1.516 acc_transpose_blocks_sync 73980 16.4 1.431 1.511 1.431 1.511 jit_kernel_multiply 8 16.0 0.811 1.504 0.811 1.504 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=69.290000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=691.636364, yerr=7.214540 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 856.764416E+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 0.030 57.113 57.114 qs_mol_dyn_low 1 2.0 0.003 0.003 56.866 56.877 qs_forces 11 3.9 0.003 0.003 56.799 56.800 qs_energies 11 4.9 0.001 0.002 53.119 53.124 scf_env_do_scf 11 5.9 0.000 0.001 43.763 43.764 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.765 35.766 velocity_verlet 10 3.0 0.002 0.002 31.652 31.655 dbcsr_multiply_generic 2055 12.4 0.108 0.112 24.653 24.781 qs_scf_new_mos 99 7.5 0.001 0.001 21.215 21.274 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.215 21.273 multiply_cannon 2055 13.4 0.237 0.245 18.883 20.205 ot_scf_mini 99 9.5 0.002 0.003 19.948 19.986 multiply_cannon_loop 2055 14.4 0.606 0.629 17.574 17.848 rebuild_ks_matrix 110 8.3 0.000 0.000 11.626 11.662 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.626 11.661 ot_mini 99 10.5 0.001 0.001 11.089 11.117 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.341 10.374 multiply_cannon_multrec 8220 15.4 3.182 4.407 8.217 9.183 mp_waitall_1 103326 16.6 6.037 8.157 6.037 8.157 init_scf_loop 11 6.9 0.001 0.001 7.951 7.953 qs_ot_get_derivative 99 11.5 0.001 0.001 7.301 7.335 prepare_preconditioner 11 7.9 0.000 0.000 6.254 6.260 make_preconditioner 11 8.9 0.000 0.000 6.254 6.260 sum_up_and_integrate 110 10.3 0.001 0.002 6.241 6.256 integrate_v_rspace 110 11.3 0.003 0.004 6.214 6.229 init_scf_run 11 5.9 0.000 0.001 6.204 6.204 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.204 6.204 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.005 6.022 calculate_rho_elec 110 8.6 0.114 0.114 6.005 6.022 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.825 5.909 dbcsr_mm_accdrv_process 17442 15.9 3.147 4.111 4.895 5.867 qs_ot_get_p 110 10.4 0.001 0.001 4.894 4.932 make_m2s 4110 13.4 0.038 0.039 4.292 4.505 multiply_cannon_metrocomm3 8220 15.4 0.020 0.021 3.016 4.459 make_images 4110 14.4 0.650 0.708 4.162 4.373 pw_transfer 1331 11.6 0.066 0.070 3.932 3.944 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.803 3.848 apply_single 110 13.6 0.000 0.000 3.803 3.848 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.824 3.837 ot_diis_step 99 11.5 0.012 0.012 3.759 3.760 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.544 3.545 grid_integrate_task_list 110 12.3 3.386 3.484 3.386 3.484 qs_ot_p2m_diag 48 11.0 0.082 0.086 3.450 3.455 calculate_first_density_matrix 1 7.0 0.000 0.000 3.379 3.380 fft_wrap_pw1pw2_140 451 13.1 0.778 0.791 3.286 3.313 density_rs2pw 110 9.6 0.004 0.004 3.012 3.193 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.171 3.183 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.093 3.094 cp_fm_cholesky_invert 11 10.9 3.017 3.021 3.017 3.021 wfi_extrapolate 11 7.9 0.001 0.001 2.728 2.728 hybrid_alltoall_any 4261 16.3 0.202 0.855 2.234 2.692 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.673 2.674 make_images_data 4110 15.4 0.042 0.048 2.257 2.602 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.574 2.582 cp_fm_diag_elpa_base 48 14.0 2.519 2.540 2.573 2.581 calculate_dm_sparse 110 9.5 0.001 0.001 2.528 2.568 fft3d_ps 1111 14.6 1.139 1.197 2.489 2.508 grid_collocate_task_list 110 9.6 2.361 2.507 2.361 2.507 multiply_cannon_sync_h2d 8220 15.4 2.381 2.490 2.381 2.490 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.172 2.202 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.789 2.021 potential_pw2rs 110 12.3 0.015 0.016 2.016 2.018 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.995 2.012 mp_alltoall_d11v 2046 13.8 1.712 1.882 1.712 1.882 multiply_cannon_metrocomm1 8220 15.4 0.023 0.023 0.940 1.819 cp_fm_cholesky_decompose 22 10.9 1.775 1.801 1.775 1.801 acc_transpose_blocks 8220 15.4 0.040 0.042 1.728 1.760 jit_kernel_multiply 7 15.3 1.431 1.739 1.431 1.739 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.620 1.623 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.499 1.617 dbcsr_complete_redistribute 325 12.2 0.556 0.584 1.477 1.578 mp_allgather_i34 2055 14.4 0.455 1.499 0.455 1.499 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.468 1.481 transfer_rs2pw 451 10.6 0.005 0.005 1.168 1.359 qs_create_task_list 11 7.9 0.001 0.001 1.213 1.311 generate_qs_task_list 11 8.9 0.373 0.442 1.212 1.310 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.472 1.303 mp_waitany 9240 13.8 1.083 1.283 1.083 1.283 mp_irecv_dv 24056 15.7 0.445 1.258 0.445 1.258 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.195 1.221 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.114000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=806.818182, yerr=11.830763 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 1.389113E+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 0.016 0.035 95.788 95.790 qs_mol_dyn_low 1 2.0 0.003 0.003 95.467 95.478 qs_forces 11 3.9 0.003 0.004 95.088 95.088 qs_energies 11 4.9 0.002 0.002 90.754 90.756 scf_env_do_scf 11 5.9 0.001 0.001 79.857 79.857 velocity_verlet 10 3.0 0.315 0.317 60.723 60.729 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 49.385 49.387 dbcsr_multiply_generic 2055 12.4 0.122 0.126 31.747 31.842 init_scf_loop 11 6.9 0.001 0.001 30.393 30.399 qs_scf_new_mos 99 7.5 0.001 0.001 30.228 30.265 qs_scf_loop_do_ot 99 8.5 0.001 0.001 30.227 30.264 ot_scf_mini 99 9.5 0.002 0.002 28.363 28.398 prepare_preconditioner 11 7.9 0.000 0.000 28.188 28.199 make_preconditioner 11 8.9 0.000 0.000 28.188 28.199 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.467 27.631 multiply_cannon 2055 13.4 0.331 0.346 23.121 24.090 multiply_cannon_loop 2055 14.4 0.837 0.857 21.159 21.456 cp_fm_upper_to_full 70 14.2 12.654 18.105 12.654 18.105 ot_mini 99 10.5 0.001 0.001 15.610 15.647 rebuild_ks_matrix 110 8.3 0.000 0.001 14.911 14.953 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.910 14.953 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.471 13.510 dbcsr_complete_redistribute 325 12.2 1.017 1.052 7.519 10.809 qs_ot_get_derivative 99 11.5 0.001 0.001 10.714 10.751 mp_waitall_1 84994 16.7 8.997 10.004 8.997 10.004 multiply_cannon_multrec 8220 15.4 4.062 4.235 9.837 9.935 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.387 9.673 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.705 8.951 mp_alltoall_i22 605 13.7 5.339 8.647 5.339 8.647 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.089 8.121 calculate_rho_elec 110 8.6 0.224 0.225 8.088 8.120 sum_up_and_integrate 110 10.3 0.002 0.002 7.676 7.691 integrate_v_rspace 110 11.3 0.003 0.003 7.648 7.663 qs_ot_get_p 110 10.4 0.001 0.001 7.196 7.254 make_m2s 4110 13.4 0.043 0.044 6.642 7.182 make_images 4110 14.4 0.884 0.931 6.451 6.991 cp_fm_cholesky_invert 11 10.9 6.615 6.621 6.615 6.621 init_scf_run 11 5.9 0.000 0.001 6.488 6.488 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.487 6.488 pw_transfer 1331 11.6 0.075 0.075 5.878 5.885 dbcsr_mm_accdrv_process 11614 15.7 4.023 5.273 5.626 5.824 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.761 5.769 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.977 5.454 apply_single 110 13.6 0.000 0.000 4.976 5.454 multiply_cannon_metrocomm3 8220 15.4 0.020 0.020 5.041 5.429 qs_ot_p2m_diag 48 11.0 0.151 0.157 5.301 5.308 fft_wrap_pw1pw2_140 451 13.1 1.277 1.285 4.871 4.876 ot_diis_step 99 11.5 0.015 0.015 4.862 4.862 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.723 4.724 make_images_data 4110 15.4 0.046 0.050 3.685 4.608 hybrid_alltoall_any 4261 16.3 0.264 0.564 3.530 4.469 density_rs2pw 110 9.6 0.004 0.004 4.375 4.390 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.992 3.992 cp_fm_diag_elpa_base 48 14.0 3.408 3.652 3.989 3.989 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.385 3.838 fft3d_ps 1111 14.6 1.302 1.311 3.815 3.828 wfi_extrapolate 11 7.9 0.001 0.001 3.765 3.765 grid_integrate_task_list 110 12.3 3.694 3.758 3.694 3.758 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.700 3.701 calculate_dm_sparse 110 9.5 0.001 0.001 3.362 3.388 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.208 3.212 multiply_cannon_sync_h2d 8220 15.4 3.114 3.132 3.114 3.132 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.069 3.093 potential_pw2rs 110 12.3 0.022 0.022 2.960 2.969 mp_alltoall_d11v 2046 13.8 2.696 2.755 2.696 2.755 cp_fm_cholesky_decompose 22 10.9 2.694 2.719 2.694 2.719 grid_collocate_task_list 110 9.6 2.682 2.700 2.682 2.700 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.619 2.640 calculate_first_density_matrix 1 7.0 0.000 0.000 2.575 2.576 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.221 2.273 mp_alltoall_z22v 1111 16.6 2.260 2.270 2.260 2.270 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.086 2.178 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.047 2.050 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.919 1.964 qs_create_task_list 11 7.9 0.000 0.001 1.900 1.944 generate_qs_task_list 11 8.9 0.731 0.783 1.899 1.944 acc_transpose_blocks 8220 15.4 0.042 0.042 1.919 1.941 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=95.790000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1239.818182, yerr=60.551733 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 1.103326E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 634.859520E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881094E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148065288 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57365. MP_Allreduce 11154 793. MP_Sync 87 MP_Alltoall 2242 2530001. MP_SendRecv 24510 18752. MP_ISendRecv 24510 18752. MP_Wait 42802 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.057 225.769 225.772 qs_mol_dyn_low 1 2.0 0.003 0.004 224.313 224.327 qs_forces 11 3.9 0.005 0.006 224.224 224.226 qs_energies 11 4.9 0.001 0.002 218.430 218.450 scf_env_do_scf 11 5.9 0.001 0.001 200.599 200.605 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 176.448 176.452 velocity_verlet 10 3.0 0.001 0.002 133.969 133.972 qs_scf_new_mos 118 7.6 0.001 0.001 133.550 133.885 qs_scf_loop_do_ot 118 8.6 0.001 0.001 133.549 133.885 dbcsr_multiply_generic 2527 12.6 0.184 0.187 130.031 130.582 ot_scf_mini 118 9.6 0.003 0.003 126.660 127.022 multiply_cannon 2527 13.6 0.244 0.254 103.770 105.657 multiply_cannon_loop 2527 14.6 2.462 2.503 101.207 103.066 ot_mini 118 10.6 0.001 0.001 69.040 69.395 qs_ot_get_derivative 118 11.6 0.001 0.001 44.058 44.406 multiply_cannon_multrec 60648 15.6 31.772 33.627 42.198 43.797 rebuild_ks_matrix 129 8.3 0.001 0.001 35.555 35.900 qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.017 35.554 35.899 qs_ot_get_p 129 10.4 0.001 0.001 34.915 35.231 mp_waitall_1 269254 16.5 31.784 34.805 31.784 34.805 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.988 32.312 multiply_cannon_sync_h2d 60648 15.6 26.164 28.035 26.164 28.035 qs_ot_p2m_diag 83 11.4 0.079 0.091 27.697 27.733 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.489 25.177 apply_single 129 13.6 0.001 0.001 24.488 25.176 ot_diis_step 118 11.6 0.008 0.008 24.733 24.735 cp_dbcsr_syevd 83 12.4 0.005 0.005 24.654 24.657 init_scf_loop 11 6.9 0.000 0.001 24.070 24.072 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 21.237 21.475 cp_fm_diag_elpa 83 13.4 0.000 0.000 21.050 21.083 cp_fm_diag_elpa_base 83 14.4 20.930 20.970 21.045 21.078 prepare_preconditioner 11 7.9 0.000 0.000 19.315 19.354 make_preconditioner 11 8.9 0.000 0.000 19.315 19.354 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.509 18.717 multiply_cannon_metrocomm3 60648 15.6 0.120 0.127 16.357 18.432 make_m2s 5054 13.6 0.105 0.113 15.331 15.778 sum_up_and_integrate 129 10.3 0.002 0.004 15.670 15.684 integrate_v_rspace 129 11.3 0.004 0.004 15.610 15.628 make_images 5054 14.6 0.406 0.425 15.147 15.603 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.100 15.219 calculate_rho_elec 129 8.7 0.045 0.064 15.099 15.219 init_scf_run 11 5.9 0.000 0.001 13.539 13.540 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.539 13.540 cp_fm_cholesky_invert 11 10.9 11.334 11.343 11.334 11.343 mp_sum_l 8010 12.9 9.662 10.865 9.662 10.865 dbcsr_mm_accdrv_process 125468 16.2 4.775 4.917 9.999 10.511 density_rs2pw 129 9.7 0.006 0.007 8.650 9.625 wfi_extrapolate 11 7.9 0.001 0.001 9.620 9.620 pw_transfer 1559 11.6 0.076 0.099 8.670 8.942 calculate_dm_sparse 129 9.5 0.001 0.001 8.725 8.845 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.590 8.785 fft_wrap_pw1pw2 1301 12.7 0.010 0.013 8.465 8.732 multiply_cannon_metrocomm1 60648 15.6 0.098 0.102 7.191 8.707 make_images_data 5054 15.6 0.069 0.073 7.471 8.503 qs_ot_get_orbitals 118 10.6 0.001 0.001 8.361 8.461 hybrid_alltoall_any 5240 16.5 0.298 2.281 6.447 7.672 grid_integrate_task_list 129 12.3 7.070 7.578 7.070 7.578 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.350 7.361 fft_wrap_pw1pw2_140 527 13.2 1.118 1.184 6.834 7.084 fft3d_ps 1301 14.7 2.208 2.868 6.471 6.900 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.431 6.511 mp_alltoall_d11v 2423 14.1 4.763 6.136 4.763 6.136 potential_pw2rs 129 12.3 0.009 0.010 5.986 6.068 cp_fm_cholesky_decompose 22 10.9 5.719 5.732 5.719 5.732 transfer_rs2pw 527 10.6 0.008 0.009 4.373 5.273 grid_collocate_task_list 129 9.7 4.870 5.217 4.870 5.217 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=225.772000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=599.727273, yerr=7.110695 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/16/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 2.183246E+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 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 849.084416E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+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 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 5618855. 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 0.046 0.292 190.845 190.846 qs_mol_dyn_low 1 2.0 0.003 0.003 190.194 190.207 qs_forces 11 3.9 0.026 0.180 190.073 190.075 qs_energies 11 4.9 0.003 0.010 183.181 183.192 scf_env_do_scf 11 5.9 0.001 0.001 166.427 166.438 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.326 133.330 velocity_verlet 10 3.0 0.001 0.002 119.612 119.615 dbcsr_multiply_generic 2507 12.6 0.191 0.196 97.585 98.891 qs_scf_new_mos 117 7.6 0.001 0.001 94.662 95.104 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.661 95.103 ot_scf_mini 117 9.6 0.004 0.004 89.843 90.362 multiply_cannon 2507 13.6 0.503 0.558 77.529 81.659 multiply_cannon_loop 2507 14.6 1.583 1.643 74.088 76.726 ot_mini 117 10.6 0.001 0.001 50.306 50.785 mp_waitall_1 214728 16.6 23.797 38.330 23.797 38.330 multiply_cannon_multrec 30084 15.6 21.151 25.985 31.827 36.916 rebuild_ks_matrix 128 8.3 0.001 0.001 32.327 33.026 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.327 33.025 init_scf_loop 11 6.9 0.001 0.001 33.009 33.010 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.087 29.728 qs_ot_get_derivative 117 11.6 0.001 0.002 28.339 28.867 prepare_preconditioner 11 7.9 0.000 0.000 28.686 28.748 make_preconditioner 11 8.9 0.000 0.000 28.686 28.748 multiply_cannon_metrocomm3 30084 15.6 0.100 0.104 15.483 28.310 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.372 27.892 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.091 23.302 apply_single 128 13.6 0.001 0.001 22.091 23.302 qs_ot_get_p 128 10.4 0.001 0.001 21.579 22.192 ot_diis_step 117 11.6 0.014 0.015 21.787 21.789 multiply_cannon_sync_h2d 30084 15.6 18.086 20.522 18.086 20.522 cp_fm_cholesky_invert 11 10.9 16.731 16.745 16.731 16.745 qs_ot_p2m_diag 83 11.4 0.188 0.218 16.636 16.669 make_m2s 5014 13.6 0.090 0.097 14.114 15.822 make_images 5014 14.6 1.181 1.379 13.903 15.610 cp_dbcsr_syevd 83 12.4 0.006 0.007 15.422 15.424 sum_up_and_integrate 128 10.3 0.002 0.004 14.073 14.101 integrate_v_rspace 128 11.3 0.003 0.005 14.013 14.043 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.450 13.485 calculate_rho_elec 128 8.7 0.087 0.104 13.450 13.484 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.204 12.242 cp_fm_diag_elpa_base 83 14.4 11.943 12.042 12.198 12.232 init_scf_run 11 5.9 0.000 0.001 11.945 11.946 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.945 11.946 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.265 11.633 multiply_cannon_metrocomm4 27577 15.6 0.106 0.121 3.801 10.797 dbcsr_mm_accdrv_process 62242 16.2 5.426 6.264 10.127 10.707 mp_irecv_dv 69486 16.3 3.595 10.387 3.595 10.387 make_images_data 5014 15.6 0.069 0.078 8.219 10.207 hybrid_alltoall_any 5200 16.5 0.356 1.615 7.025 9.465 pw_transfer 1547 11.6 0.085 0.099 8.608 8.665 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.385 8.448 wfi_extrapolate 11 7.9 0.001 0.001 8.412 8.412 grid_integrate_task_list 128 12.3 7.174 7.516 7.174 7.516 density_rs2pw 128 9.7 0.007 0.007 7.155 7.511 fft_wrap_pw1pw2_140 523 13.2 1.213 1.234 7.402 7.492 cp_fm_cholesky_decompose 22 10.9 7.085 7.172 7.085 7.172 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.301 7.093 calculate_dm_sparse 128 9.5 0.001 0.002 6.478 6.612 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.314 6.324 mp_sum_l 7950 12.9 4.277 6.234 4.277 6.234 fft3d_ps 1291 14.7 2.841 3.020 5.948 6.009 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.408 5.591 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.363 5.434 grid_collocate_task_list 128 9.7 4.998 5.362 4.998 5.362 mp_allgather_i34 2507 14.6 1.954 4.729 1.954 4.729 mp_alltoall_d11v 2415 14.1 4.184 4.673 4.184 4.673 potential_pw2rs 128 12.3 0.016 0.019 4.532 4.543 dbcsr_complete_redistribute 395 12.7 0.772 0.858 3.129 3.972 mp_sum_d 4465 12.1 2.606 3.954 2.606 3.954 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.846000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=803.636364, yerr=4.248481 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 964.157440E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+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 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937891119088 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4045 57601. MP_Allreduce 11189 995. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.118 178.209 178.219 qs_mol_dyn_low 1 2.0 0.003 0.004 177.578 177.611 qs_forces 11 3.9 0.012 0.071 177.474 177.484 qs_energies 11 4.9 0.003 0.015 170.558 170.573 scf_env_do_scf 11 5.9 0.001 0.003 154.796 154.805 scf_env_do_scf_inner_loop 118 6.6 0.005 0.011 118.889 118.896 velocity_verlet 10 3.0 0.002 0.002 113.869 113.877 dbcsr_multiply_generic 2529 12.6 0.184 0.190 82.812 84.012 qs_scf_new_mos 118 7.6 0.001 0.001 81.747 82.075 qs_scf_loop_do_ot 118 8.6 0.001 0.002 81.747 82.074 ot_scf_mini 118 9.6 0.004 0.005 77.462 77.829 multiply_cannon 2529 13.6 0.515 0.553 63.040 67.235 multiply_cannon_loop 2529 14.6 1.143 1.220 59.838 62.802 ot_mini 118 10.6 0.001 0.001 43.264 43.631 init_scf_loop 11 6.9 0.046 0.367 35.811 35.814 mp_waitall_1 172006 16.6 24.650 34.769 24.650 34.769 prepare_preconditioner 11 7.9 0.000 0.000 31.376 31.430 make_preconditioner 11 8.9 0.000 0.002 31.376 31.430 rebuild_ks_matrix 129 8.3 0.001 0.001 30.271 30.748 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 30.270 30.748 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.957 30.379 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.300 27.738 multiply_cannon_multrec 20232 15.6 13.255 16.546 22.933 26.240 multiply_cannon_metrocomm3 20232 15.6 0.065 0.069 15.374 24.745 qs_ot_get_derivative 118 11.6 0.002 0.002 23.299 23.669 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.963 21.144 apply_single 129 13.6 0.001 0.001 19.962 21.144 qs_ot_get_p 129 10.4 0.001 0.001 19.438 19.862 ot_diis_step 118 11.6 0.018 0.019 19.846 19.847 make_m2s 5058 13.6 0.081 0.086 14.709 16.011 make_images 5058 14.6 1.169 1.261 14.474 15.777 multiply_cannon_sync_h2d 20232 15.6 13.705 15.171 13.705 15.171 qs_ot_p2m_diag 84 11.4 0.336 0.551 15.160 15.170 cp_fm_cholesky_invert 11 10.9 14.699 14.708 14.699 14.708 cp_dbcsr_syevd 84 12.4 0.006 0.010 14.016 14.085 sum_up_and_integrate 129 10.3 0.002 0.004 13.982 14.009 integrate_v_rspace 129 11.3 0.004 0.005 13.922 13.947 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.566 13.605 calculate_rho_elec 129 8.7 0.131 0.146 13.566 13.604 init_scf_run 11 5.9 0.000 0.001 10.576 10.577 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.576 10.577 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.552 10.573 cp_fm_diag_elpa_base 84 14.4 10.135 10.271 10.549 10.570 make_images_data 5058 15.6 0.065 0.075 8.742 10.416 hybrid_alltoall_any 5245 16.5 0.454 2.058 7.558 9.848 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.126 9.388 multiply_cannon_metrocomm4 17703 15.6 0.068 0.077 3.488 9.334 dbcsr_mm_accdrv_process 41846 16.2 5.814 6.239 9.135 9.321 mp_irecv_dv 50659 16.2 3.356 9.076 3.356 9.076 pw_transfer 1559 11.6 0.086 0.103 8.601 8.712 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.375 8.492 grid_integrate_task_list 129 12.3 7.320 7.868 7.320 7.868 fft_wrap_pw1pw2_140 527 13.2 1.310 1.337 7.418 7.547 cp_fm_cholesky_decompose 22 10.9 7.481 7.517 7.481 7.517 wfi_extrapolate 11 7.9 0.001 0.001 7.484 7.484 density_rs2pw 129 9.7 0.006 0.006 6.896 7.302 cp_fm_upper_to_full 106 14.8 5.698 7.268 5.698 7.268 dbcsr_complete_redistribute 397 12.7 1.183 1.219 4.981 6.762 calculate_dm_sparse 129 9.5 0.001 0.002 5.897 5.995 fft3d_ps 1301 14.7 2.784 3.012 5.734 5.837 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.802 5.584 grid_collocate_task_list 129 9.7 5.190 5.541 5.190 5.541 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.503 5.511 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.642 5.255 mp_alltoall_d11v 2429 14.1 4.310 5.021 4.310 5.021 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.579 4.711 mp_allgather_i34 2529 14.6 1.663 4.698 1.663 4.698 mp_sum_l 8016 12.9 3.268 4.651 3.268 4.651 potential_pw2rs 129 12.3 0.021 0.023 4.381 4.392 mp_alltoall_i22 720 14.1 2.294 4.198 2.294 4.198 transfer_fm_to_dbcsr 11 9.9 0.019 0.026 2.400 4.124 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.992 4.022 qs_energies_init_hamiltonians 11 5.9 0.007 0.036 3.877 3.880 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.219000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=915.181818, yerr=15.236429 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/18/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 4.353788E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.155043E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+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 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379345520 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.101 214.804 214.816 qs_mol_dyn_low 1 2.0 0.003 0.004 213.378 213.391 qs_forces 11 3.9 0.004 0.005 213.262 213.265 qs_energies 11 4.9 0.003 0.007 205.977 205.986 scf_env_do_scf 11 5.9 0.001 0.001 187.796 187.805 velocity_verlet 10 3.0 0.002 0.002 140.158 140.161 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.357 133.359 qs_scf_new_mos 117 7.6 0.001 0.001 94.289 94.615 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.288 94.614 ot_scf_mini 117 9.6 0.003 0.004 89.618 89.966 dbcsr_multiply_generic 2507 12.6 0.191 0.197 84.883 85.573 multiply_cannon 2507 13.6 0.547 0.580 57.112 60.485 multiply_cannon_loop 2507 14.6 1.865 1.948 53.030 54.825 init_scf_loop 11 6.9 0.002 0.007 54.281 54.284 prepare_preconditioner 11 7.9 0.000 0.001 49.939 49.964 make_preconditioner 11 8.9 0.000 0.001 49.939 49.964 make_full_inverse_cholesky 11 9.9 0.012 0.023 43.400 48.478 ot_mini 117 10.6 0.001 0.001 46.159 46.521 multiply_cannon_multrec 30084 15.6 13.636 18.727 26.672 31.413 rebuild_ks_matrix 128 8.3 0.001 0.001 30.921 31.171 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 30.921 31.170 qs_ot_get_p 128 10.4 0.001 0.001 29.036 29.398 mp_waitall_1 147882 16.7 19.824 28.553 19.824 28.553 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.971 28.188 qs_ot_get_derivative 117 11.6 0.002 0.002 26.315 26.664 qs_ot_p2m_diag 83 11.4 0.343 0.390 24.049 24.118 make_m2s 5014 13.6 0.097 0.103 22.570 23.483 make_images 5014 14.6 1.962 2.318 22.262 23.173 cp_dbcsr_syevd 83 12.4 0.005 0.006 22.428 22.430 cp_fm_cholesky_invert 11 10.9 21.360 21.374 21.360 21.374 ot_diis_step 117 11.6 0.018 0.019 19.690 19.693 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.158 19.642 apply_single 128 13.6 0.001 0.001 19.157 19.642 cp_fm_diag_elpa 83 13.4 0.000 0.001 18.521 18.529 cp_fm_diag_elpa_base 83 14.4 17.427 17.781 18.513 18.522 cp_fm_upper_to_full 105 14.8 11.740 17.256 11.740 17.256 multiply_cannon_metrocomm3 30084 15.6 0.051 0.054 6.523 15.445 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.281 15.321 calculate_rho_elec 128 8.7 0.173 0.188 15.281 15.320 sum_up_and_integrate 128 10.3 0.002 0.003 15.278 15.303 integrate_v_rspace 128 11.3 0.003 0.004 15.218 15.246 make_images_data 5014 15.6 0.068 0.074 12.422 14.246 dbcsr_complete_redistribute 395 12.7 1.516 1.621 9.636 13.497 dbcsr_mm_accdrv_process 62264 16.2 8.507 9.406 12.608 13.091 hybrid_alltoall_any 5200 16.5 0.530 2.179 10.836 12.950 init_scf_run 11 5.9 0.000 0.001 12.053 12.055 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.053 12.055 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.998 11.855 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.359 11.607 multiply_cannon_sync_h2d 30084 15.6 10.382 11.166 10.382 11.166 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.517 10.292 pw_transfer 1547 11.6 0.086 0.100 9.890 9.987 cp_fm_cholesky_decompose 22 10.9 9.726 9.819 9.726 9.819 mp_alltoall_i22 716 14.1 5.759 9.770 5.759 9.770 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.663 9.764 fft_wrap_pw1pw2_140 523 13.2 1.444 1.474 8.339 8.454 density_rs2pw 128 9.7 0.006 0.006 8.140 8.423 wfi_extrapolate 11 7.9 0.001 0.001 8.418 8.419 grid_integrate_task_list 128 12.3 7.555 8.036 7.555 8.036 fft3d_ps 1291 14.7 2.842 2.921 6.841 6.896 multiply_cannon_metrocomm4 25070 15.6 0.086 0.097 2.814 6.824 mp_irecv_dv 76098 16.2 2.659 6.554 2.659 6.554 calculate_dm_sparse 128 9.5 0.001 0.001 6.380 6.492 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.068 6.146 mp_alltoall_d11v 2415 14.1 5.663 6.146 5.663 6.146 grid_collocate_task_list 128 9.7 5.303 5.604 5.303 5.604 potential_pw2rs 128 12.3 0.023 0.024 5.359 5.397 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.924 5.037 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.795 4.885 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.575 4.629 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.515 4.517 mp_sum_l 7950 12.9 3.294 4.511 3.294 4.511 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=214.816000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1082.000000, yerr=17.601653 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 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 1.576403E+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 716108638608 ------------------------------------------------------------------------------- - - - 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 0.016 0.035 195.717 195.718 qs_mol_dyn_low 1 2.0 0.003 0.003 195.290 195.303 qs_forces 11 3.9 0.005 0.008 194.730 194.735 qs_energies 11 4.9 0.002 0.002 187.124 187.134 scf_env_do_scf 11 5.9 0.001 0.001 167.128 167.139 velocity_verlet 10 3.0 0.089 0.467 126.250 126.254 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 124.635 124.636 qs_scf_new_mos 116 7.6 0.001 0.001 85.930 86.037 qs_scf_loop_do_ot 116 8.6 0.001 0.001 85.929 86.037 ot_scf_mini 116 9.6 0.003 0.004 81.279 81.339 dbcsr_multiply_generic 2485 12.5 0.183 0.193 77.421 77.995 multiply_cannon 2485 13.5 0.557 0.578 56.870 60.446 multiply_cannon_loop 2485 14.5 0.810 0.848 53.197 54.558 init_scf_loop 11 6.9 0.001 0.001 42.317 42.319 ot_mini 116 10.6 0.001 0.001 40.598 40.680 prepare_preconditioner 11 7.9 0.000 0.000 38.276 38.302 make_preconditioner 11 8.9 0.000 0.000 38.276 38.302 make_full_inverse_cholesky 11 9.9 0.013 0.025 35.989 36.371 mp_waitall_1 124680 16.7 27.046 34.783 27.046 34.783 rebuild_ks_matrix 127 8.3 0.001 0.001 30.101 30.245 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 30.100 30.245 qs_ot_get_p 127 10.4 0.001 0.001 27.660 27.757 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.427 27.559 qs_ot_get_derivative 116 11.6 0.001 0.002 23.495 23.553 qs_ot_p2m_diag 82 11.4 0.489 0.495 23.163 23.181 multiply_cannon_multrec 9940 15.5 10.424 14.696 19.517 22.680 cp_fm_cholesky_invert 11 10.9 22.458 22.469 22.458 22.469 cp_dbcsr_syevd 82 12.4 0.005 0.006 21.721 21.723 multiply_cannon_metrocomm3 9940 15.5 0.026 0.028 12.525 20.571 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.027 18.036 cp_fm_diag_elpa_base 82 14.4 17.716 17.853 18.022 18.032 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.065 17.322 apply_single 127 13.6 0.001 0.001 17.065 17.322 make_m2s 4970 13.5 0.065 0.068 16.048 17.214 ot_diis_step 116 11.6 0.020 0.021 16.995 16.996 make_images 4970 14.5 2.154 2.590 15.746 16.908 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.245 15.280 calculate_rho_elec 127 8.7 0.254 0.265 15.244 15.279 sum_up_and_integrate 127 10.3 0.002 0.002 15.169 15.222 integrate_v_rspace 127 11.3 0.004 0.004 15.110 15.164 init_scf_run 11 5.9 0.000 0.001 12.917 12.917 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.916 12.917 multiply_cannon_sync_h2d 9940 15.5 10.752 11.180 10.752 11.180 make_images_data 4970 15.5 0.056 0.065 9.223 11.000 hybrid_alltoall_any 5155 16.4 0.838 3.750 8.883 10.460 pw_transfer 1535 11.6 0.085 0.092 10.003 10.037 cp_fm_cholesky_decompose 22 10.9 9.871 9.990 9.871 9.990 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.782 9.821 dbcsr_mm_accdrv_process 20590 16.1 3.565 4.873 8.747 9.499 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.432 9.464 multiply_cannon_metrocomm1 9940 15.5 0.030 0.031 5.492 8.538 fft_wrap_pw1pw2_140 519 13.2 1.790 1.822 8.422 8.464 density_rs2pw 127 9.7 0.006 0.006 7.754 8.180 grid_integrate_task_list 127 12.3 7.686 8.035 7.686 8.035 wfi_extrapolate 11 7.9 0.001 0.001 8.004 8.004 calculate_dm_sparse 127 9.5 0.001 0.001 7.106 7.180 fft3d_ps 1281 14.7 2.755 2.832 6.534 6.568 dbcsr_complete_redistribute 393 12.7 2.087 2.142 5.840 6.341 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.328 6.338 mp_alltoall_d11v 2401 14.1 5.539 6.124 5.539 6.124 grid_collocate_task_list 127 9.7 5.527 5.933 5.527 5.933 mp_allgather_i34 2485 14.5 1.865 5.396 1.865 5.396 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.338 5.343 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.117 5.186 potential_pw2rs 127 12.3 0.026 0.028 5.178 5.186 calculate_first_density_matrix 1 7.0 0.000 0.000 4.644 4.646 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.193 4.266 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.754 4.196 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.948 4.028 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.804 3.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=195.718000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1486.363636, yerr=15.179368 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1379369834496 0.0% 0.0% 100.0% flops 32 x 32 x 32 1879048192000 0.0% 0.0% 100.0% flops 22 x 9 x 32 1915308527616 0.0% 0.0% 100.0% flops 9 x 22 x 32 1920862715904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2655609651200 0.0% 0.0% 100.0% flops 32 x 32 x 9 4261681299456 0.0% 0.0% 100.0% flops 32 x 32 x 22 5208721588224 0.0% 0.0% 100.0% flops 9 x 32 x 32 5250698182656 0.0% 0.0% 100.0% flops 22 x 32 x 32 6417520001024 0.0% 0.0% 100.0% flops 9 x 32 x 9 11192142200832 0.0% 0.0% 100.0% flops 22 x 32 x 9 14689248583680 0.0% 0.0% 100.0% flops 9 x 32 x 22 14689248583680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19195467382784 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 90.654927E+12 0.0% 0.0% 100.0% flops max/rank 11.338555E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6554378240 0.0% 0.0% 100.0% number of processed stacks 1901296 0.0% 0.0% 100.0% average stack size 0.0 0.0 3447.3 marketing flops 140.305844E+12 ------------------------------------------------------------------------------- # multiplications 2425 max memory usage/rank 3.093389E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 97000 MPI messages size (bytes): total size 1.101303E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.353643E+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 43688 33915142144 4194304 < size <= 16777216 42880 367001600000 16777216 < size 9816 700384063488 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3976 59506. MP_Allreduce 11018 1507. MP_Sync 85 MP_Alltoall 1664 36893272. MP_SendRecv 1736 218624. MP_ISendRecv 1736 218624. MP_Wait 9506 MP_ISend 6216 1080958. MP_IRecv 6216 1080958. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.064 0.377 317.655 317.950 qs_mol_dyn_low 1 2.0 0.003 0.004 316.953 316.965 qs_forces 11 3.9 0.014 0.015 316.847 316.852 qs_energies 11 4.9 0.458 0.458 307.612 307.620 scf_env_do_scf 11 5.9 0.001 0.001 282.502 282.515 velocity_verlet 10 3.0 0.010 0.011 225.468 225.476 scf_env_do_scf_inner_loop 113 6.6 0.004 0.009 147.289 147.291 init_scf_loop 11 6.9 0.016 0.026 134.917 134.920 prepare_preconditioner 11 7.9 0.000 0.000 129.792 129.827 make_preconditioner 11 8.9 0.000 0.000 129.792 129.827 make_full_inverse_cholesky 11 9.9 0.038 0.039 105.386 126.711 qs_scf_new_mos 113 7.6 0.001 0.001 101.619 101.665 qs_scf_loop_do_ot 113 8.6 0.001 0.001 101.618 101.664 ot_scf_mini 113 9.6 0.004 0.004 96.626 96.725 dbcsr_multiply_generic 2425 12.5 0.209 0.221 87.220 87.798 cp_fm_upper_to_full 103 14.7 53.273 76.488 53.273 76.488 multiply_cannon 2425 13.5 0.665 0.701 61.716 63.646 multiply_cannon_loop 2425 14.5 1.029 1.044 57.280 58.877 ot_mini 113 10.6 0.001 0.001 48.004 48.134 dbcsr_complete_redistribute 391 12.7 4.011 4.065 30.973 44.508 copy_fm_to_dbcsr 207 11.6 0.001 0.002 27.171 40.711 cp_fm_cholesky_invert 11 10.9 39.869 39.876 39.869 39.876 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.363 37.825 mp_waitall_1 100290 16.8 31.932 37.349 31.932 37.349 mp_alltoall_i22 704 14.0 22.046 35.554 22.046 35.554 rebuild_ks_matrix 124 8.3 0.001 0.001 35.374 35.431 qs_ks_build_kohn_sham_matrix 124 9.3 0.017 0.018 35.374 35.430 qs_ot_get_p 124 10.4 0.001 0.001 33.030 33.267 qs_ks_update_qs_env 124 7.6 0.001 0.001 32.625 32.688 qs_ot_p2m_diag 81 11.4 0.858 0.864 28.350 28.395 qs_ot_get_derivative 113 11.6 0.002 0.002 28.062 28.157 cp_dbcsr_syevd 81 12.4 0.006 0.006 26.277 26.279 multiply_cannon_metrocomm3 9700 15.5 0.025 0.026 21.293 22.910 cp_fm_diag_elpa 81 13.4 0.000 0.000 22.485 22.487 cp_fm_diag_elpa_base 81 14.4 17.951 19.598 22.480 22.481 make_m2s 4850 13.5 0.075 0.078 19.875 21.579 make_images 4850 14.5 2.972 3.161 19.408 21.114 ot_diis_step 113 11.6 0.021 0.021 19.886 19.887 apply_preconditioner_dbcsr 124 12.6 0.000 0.000 19.576 19.792 apply_single 124 13.6 0.001 0.001 19.575 19.792 multiply_cannon_multrec 9700 15.5 10.057 11.812 18.507 18.926 qs_rho_update_rho_low 124 7.7 0.001 0.001 17.976 18.001 calculate_rho_elec 124 8.7 0.465 0.466 17.975 18.001 sum_up_and_integrate 124 10.3 0.002 0.002 17.344 17.435 integrate_v_rspace 124 11.3 0.004 0.004 17.284 17.374 make_images_data 4850 15.5 0.063 0.069 11.499 14.107 init_scf_run 11 5.9 0.000 0.001 14.035 14.036 scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.035 14.036 hybrid_alltoall_any 5034 16.4 1.275 2.953 11.439 14.007 multiply_cannon_sync_h2d 9700 15.5 13.870 13.889 13.870 13.889 pw_transfer 1499 11.6 0.092 0.094 13.041 13.049 fft_wrap_pw1pw2 1251 12.7 0.011 0.011 12.809 12.817 cp_fm_cholesky_decompose 22 10.9 12.085 12.111 12.085 12.111 qs_ot_get_derivative_diag 75 12.3 0.002 0.002 11.202 11.277 fft_wrap_pw1pw2_140 507 13.2 2.957 3.020 11.184 11.199 dbcsr_mm_accdrv_process 20098 16.0 4.102 6.023 8.206 10.017 wfi_extrapolate 11 7.9 0.001 0.001 9.983 9.983 density_rs2pw 124 9.7 0.005 0.005 8.810 8.866 mp_alltoall_d11v 2371 14.1 8.591 8.711 8.591 8.711 grid_integrate_task_list 124 12.3 8.334 8.521 8.334 8.521 fft3d_ps 1251 14.7 2.775 2.811 8.197 8.263 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.258 8.259 calculate_dm_sparse 124 9.5 0.001 0.001 7.549 7.649 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.926 6.990 copy_dbcsr_to_fm 184 11.7 0.004 0.004 6.574 6.709 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=317.950000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2754.909091, yerr=165.238920 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 1.259770E+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 5030995. 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 0.016 0.039 85.573 85.575 qs_energies 1 2.0 0.000 0.000 84.555 84.568 ls_scf 1 3.0 0.000 0.000 83.665 83.678 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.376 72.526 multiply_cannon 111 7.7 0.017 0.020 55.842 56.922 multiply_cannon_loop 111 8.7 0.231 0.241 52.436 53.747 ls_scf_main 1 4.0 0.000 0.000 52.396 52.397 density_matrix_trs4 2 5.0 0.002 0.003 46.971 47.040 ls_scf_init_scf 1 4.0 0.000 0.000 28.314 28.315 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.193 27.232 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.121 25.138 mp_waitall_1 11031 10.9 21.520 24.019 21.520 24.019 multiply_cannon_multrec 2664 9.7 8.203 8.815 15.712 17.319 multiply_cannon_sync_h2d 2664 9.7 14.005 16.003 14.005 16.003 make_m2s 222 7.7 0.009 0.011 13.003 13.511 make_images 222 8.7 0.099 0.112 12.980 13.492 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.002 11.193 dbcsr_mm_accdrv_process 4760 10.4 0.592 0.712 7.125 8.138 make_images_data 222 9.7 0.004 0.005 7.540 8.050 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.299 7.715 hybrid_alltoall_any 227 10.6 0.216 1.839 6.499 7.652 dbcsr_mm_accdrv_process_sort 4760 11.4 6.322 7.241 6.322 7.241 calculate_norms 4752 9.8 5.610 6.151 5.610 6.151 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.791 4.883 mp_sum_l 887 5.1 3.005 4.220 3.005 4.220 arnoldi_extremal 4 6.8 0.000 0.000 3.479 3.498 arnoldi_normal_ev 4 7.8 0.001 0.003 3.479 3.498 build_subspace 16 8.4 0.009 0.012 3.387 3.391 make_images_sizes 222 9.7 0.000 0.000 0.734 3.390 mp_alltoall_i44 222 10.7 0.733 3.389 0.733 3.389 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.039 3.221 mp_irecv_dv 6231 10.9 2.022 3.195 2.022 3.195 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.252 3.187 ls_scf_post 1 4.0 0.000 0.000 2.955 2.968 dbcsr_special_finalize 555 9.7 0.005 0.006 2.378 2.863 dbcsr_merge_single_wm 555 10.7 0.462 0.594 2.369 2.854 ls_scf_store_result 1 5.0 0.000 0.000 2.775 2.820 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.400 2.625 make_images_pack 222 9.7 2.203 2.611 2.205 2.612 dbcsr_sort_data 658 11.4 2.165 2.571 2.165 2.571 dbcsr_matrix_vector_mult_local 304 10.0 2.059 2.451 2.062 2.453 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.336 2.395 buffer_matrices_ensure_size 222 8.7 1.745 2.047 1.745 2.047 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.788 1.791 rebuild_ks_matrix 3 7.3 0.000 0.000 1.778 1.782 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.778 1.782 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.575000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_performance_tests/22/result.log ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 2.893222E+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 0.025 0.043 92.097 92.098 qs_energies 1 2.0 0.000 0.000 91.507 91.511 ls_scf 1 3.0 0.000 0.000 90.072 90.078 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.253 74.631 ls_scf_main 1 4.0 0.000 0.000 55.799 55.803 multiply_cannon 111 7.7 0.033 0.126 51.659 55.309 multiply_cannon_loop 111 8.7 0.116 0.129 48.901 53.117 density_matrix_trs4 2 5.0 0.002 0.003 49.918 50.090 mp_waitall_1 7281 11.0 22.951 33.323 22.951 33.323 ls_scf_init_scf 1 4.0 0.000 0.000 30.307 30.310 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.005 29.104 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.618 26.632 multiply_cannon_multrec 888 9.7 12.733 15.762 21.406 25.043 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.501 23.034 make_m2s 222 7.7 0.006 0.007 16.000 16.750 make_images 222 8.7 1.584 1.852 15.962 16.711 make_images_data 222 9.7 0.004 0.005 9.343 10.422 hybrid_alltoall_any 227 10.6 0.640 2.935 9.006 10.026 dbcsr_mm_accdrv_process 3754 10.4 0.314 0.529 8.213 9.514 dbcsr_mm_accdrv_process_sort 3754 11.4 7.769 8.985 7.769 8.985 mp_sum_l 887 5.1 4.890 8.247 4.890 8.247 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.391 7.333 mp_irecv_dv 2335 11.1 2.375 7.264 2.375 7.264 multiply_cannon_sync_h2d 888 9.7 6.010 7.086 6.010 7.086 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.749 7.080 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.750 6.354 arnoldi_extremal 4 6.8 0.000 0.000 5.143 5.157 arnoldi_normal_ev 4 7.8 0.001 0.005 5.143 5.157 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.692 4.890 calculate_norms 1584 9.8 4.379 4.866 4.379 4.866 build_subspace 16 8.4 0.014 0.020 4.837 4.843 ls_scf_post 1 4.0 0.000 0.000 3.966 3.969 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.493 3.810 dbcsr_matrix_vector_mult_local 304 10.0 3.061 3.635 3.064 3.637 mp_allgather_i34 111 8.7 0.864 3.631 0.864 3.631 ls_scf_store_result 1 5.0 0.000 0.000 3.436 3.517 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.869 3.002 dbcsr_data_new 4116 9.9 2.112 2.453 2.112 2.453 dbcsr_sort_data 325 11.1 1.904 2.119 1.904 2.119 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.979 1.981 rebuild_ks_matrix 3 7.3 0.000 0.000 1.961 1.963 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.961 1.963 dbcsr_finalize 304 7.8 0.026 0.032 1.612 1.891 make_images_pack 222 9.7 1.623 1.880 1.626 1.883 make_images_sizes 222 9.7 0.000 0.000 0.800 1.850 mp_alltoall_i44 222 10.7 0.800 1.849 0.800 1.849 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.098000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2238.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 3.351691E+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 0.061 0.175 99.618 99.633 qs_energies 1 2.0 0.000 0.000 98.189 98.199 ls_scf 1 3.0 0.000 0.005 96.302 96.314 dbcsr_multiply_generic 111 6.7 0.028 0.108 79.557 79.815 ls_scf_main 1 4.0 0.027 0.227 59.336 59.394 multiply_cannon 111 7.7 0.046 0.111 51.968 56.071 density_matrix_trs4 2 5.0 0.003 0.029 53.144 53.271 multiply_cannon_loop 111 8.7 0.154 0.167 46.953 49.697 ls_scf_init_scf 1 4.0 0.002 0.013 33.691 33.713 ls_scf_init_matrix_S 1 5.0 0.002 0.013 32.320 32.410 mp_waitall_1 6369 11.0 23.326 30.045 23.326 30.045 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.309 29.322 multiply_cannon_multrec 1332 9.7 14.186 17.274 22.187 24.764 make_m2s 222 7.7 0.007 0.010 21.845 23.227 make_images 222 8.7 3.135 3.612 21.795 23.179 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.396 16.956 make_images_data 222 9.7 0.004 0.005 12.186 14.112 hybrid_alltoall_any 227 10.6 0.803 3.773 11.609 13.634 dbcsr_mm_accdrv_process 3641 10.4 0.278 0.474 7.643 9.156 dbcsr_mm_accdrv_process_sort 3641 11.4 7.203 8.660 7.203 8.660 mp_sum_l 887 5.1 4.177 7.517 4.177 7.517 multiply_cannon_sync_h2d 1332 9.7 5.426 6.066 5.426 6.066 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.080 6.039 mp_irecv_dv 3229 10.9 2.056 5.963 2.056 5.963 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.048 5.719 arnoldi_extremal 4 6.8 0.000 0.000 5.364 5.379 arnoldi_normal_ev 4 7.8 0.006 0.024 5.364 5.379 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.969 5.111 build_subspace 16 8.4 0.014 0.021 5.013 5.024 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.576 4.890 calculate_norms 2376 9.8 4.176 4.539 4.176 4.539 mp_allgather_i34 111 8.7 2.116 4.287 2.116 4.287 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 3.642 3.944 dbcsr_matrix_vector_mult_local 304 10.0 3.244 3.739 3.246 3.741 dbcsr_sort_data 658 11.4 3.036 3.323 3.036 3.323 ls_scf_post 1 4.0 0.001 0.004 3.276 3.284 dbcsr_special_finalize 555 9.7 0.006 0.007 2.785 3.173 dbcsr_merge_single_wm 555 10.7 0.532 0.655 2.777 3.165 ls_scf_store_result 1 5.0 0.000 0.000 3.001 3.068 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.009 3.054 dbcsr_data_release 10477 10.7 1.598 2.433 1.598 2.433 make_images_pack 222 9.7 1.784 2.302 1.787 2.305 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.034 2.055 make_images_sizes 222 9.7 0.000 0.000 0.837 2.036 mp_alltoall_i44 222 10.7 0.837 2.035 0.837 2.035 rebuild_ks_matrix 3 7.3 0.000 0.000 2.011 2.032 qs_ks_build_kohn_sham_matrix 3 8.3 0.058 0.077 2.011 2.032 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.633000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2756.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 4.760076E+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 0.045 0.068 92.497 92.498 qs_energies 1 2.0 0.000 0.000 91.724 91.728 ls_scf 1 3.0 0.000 0.000 89.599 89.602 dbcsr_multiply_generic 111 6.7 0.018 0.018 70.697 70.871 ls_scf_main 1 4.0 0.000 0.000 56.600 56.607 multiply_cannon 111 7.7 0.090 0.156 52.788 56.307 multiply_cannon_loop 111 8.7 0.088 0.097 50.209 51.644 density_matrix_trs4 2 5.0 0.002 0.003 49.702 49.754 ls_scf_init_scf 1 4.0 0.000 0.000 29.604 29.608 mp_waitall_1 5436 11.0 24.453 28.314 24.453 28.314 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.118 28.147 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.009 26.018 multiply_cannon_multrec 444 9.7 13.577 16.455 20.758 22.066 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.439 15.423 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.647 14.800 make_m2s 222 7.7 0.005 0.005 13.456 14.424 make_images 222 8.7 2.042 2.486 13.388 14.353 hybrid_alltoall_any 227 10.6 0.802 3.801 8.128 9.711 make_images_data 222 9.7 0.003 0.004 8.186 9.637 dbcsr_mm_accdrv_process 3003 10.4 0.341 0.413 6.864 8.020 multiply_cannon_sync_h2d 444 9.7 6.735 7.852 6.735 7.852 dbcsr_mm_accdrv_process_sort 3003 11.4 6.497 7.619 6.497 7.619 arnoldi_extremal 4 6.8 0.000 0.000 6.058 6.065 arnoldi_normal_ev 4 7.8 0.008 0.020 6.057 6.065 build_subspace 16 8.4 0.015 0.019 5.639 5.657 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.357 4.515 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.261 4.480 dbcsr_matrix_vector_mult_local 304 10.0 3.770 4.262 3.772 4.264 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.607 3.801 mp_irecv_dv 1241 11.2 1.590 3.751 1.590 3.751 calculate_norms 792 9.8 3.629 3.722 3.629 3.722 mp_allgather_i34 111 8.7 1.159 3.709 1.159 3.709 mp_sum_l 887 5.1 2.460 3.658 2.460 3.658 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.500 3.555 ls_scf_post 1 4.0 0.000 0.000 3.395 3.399 ls_scf_store_result 1 5.0 0.000 0.000 3.185 3.222 make_images_sizes 222 9.7 0.000 0.000 0.882 3.183 mp_alltoall_i44 222 10.7 0.882 3.183 0.882 3.183 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.687 2.933 dbcsr_finalize 304 7.8 0.062 0.077 2.196 2.283 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.213 2.216 dbcsr_data_new 4608 9.7 1.786 2.215 1.786 2.215 rebuild_ks_matrix 3 7.3 0.000 0.000 2.180 2.184 qs_ks_build_kohn_sham_matrix 3 8.3 0.008 0.010 2.180 2.184 dbcsr_merge_all 275 8.9 0.479 0.528 2.054 2.130 qs_energies_init_hamiltonians 1 3.0 0.177 0.238 2.108 2.108 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.498000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3757.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 8.823083E+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 0.097 0.171 106.686 106.714 qs_energies 1 2.0 0.000 0.000 105.243 105.246 ls_scf 1 3.0 0.000 0.000 102.226 102.229 dbcsr_multiply_generic 111 6.7 0.024 0.026 75.470 75.609 ls_scf_main 1 4.0 0.000 0.000 64.043 64.044 density_matrix_trs4 2 5.0 0.002 0.003 55.081 55.147 multiply_cannon 111 7.7 0.162 0.338 48.975 51.243 multiply_cannon_loop 111 8.7 0.098 0.099 45.856 46.659 ls_scf_init_scf 1 4.0 0.000 0.000 34.036 34.037 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.475 32.497 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.349 29.359 mp_waitall_1 4527 11.1 22.179 25.819 22.179 25.819 make_m2s 222 7.7 0.005 0.005 22.677 23.863 make_images 222 8.7 3.574 3.864 22.569 23.754 multiply_cannon_multrec 444 9.7 17.874 18.763 22.579 23.263 hybrid_alltoall_any 227 10.6 1.656 3.635 12.786 15.678 make_images_data 222 9.7 0.003 0.004 13.039 15.299 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.530 10.806 multiply_cannon_sync_h2d 444 9.7 8.794 8.842 8.794 8.842 arnoldi_extremal 4 6.8 0.000 0.000 7.476 7.489 arnoldi_normal_ev 4 7.8 0.003 0.009 7.476 7.489 build_subspace 16 8.4 0.026 0.036 6.927 6.939 dbcsr_matrix_vector_mult 304 9.0 0.018 0.034 5.587 5.733 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.288 5.532 dbcsr_matrix_vector_mult_local 304 10.0 5.139 5.454 5.142 5.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.061 5.154 dbcsr_mm_accdrv_process 1814 10.4 0.252 0.399 4.524 4.653 dbcsr_mm_accdrv_process_sort 1814 11.4 4.179 4.311 4.179 4.311 ls_scf_post 1 4.0 0.000 0.000 4.147 4.151 mp_allgather_i34 111 8.7 1.214 3.902 1.214 3.902 make_images_sizes 222 9.7 0.000 0.000 1.497 3.700 mp_alltoall_i44 222 10.7 1.497 3.700 1.497 3.700 ls_scf_store_result 1 5.0 0.000 0.000 3.480 3.516 calculate_norms 792 9.8 3.228 3.268 3.228 3.268 dbcsr_finalize 304 7.8 0.082 0.089 3.079 3.169 qs_energies_init_hamiltonians 1 3.0 0.027 0.081 2.987 2.987 dbcsr_merge_all 275 8.9 0.882 0.913 2.863 2.944 dbcsr_complete_redistribute 5 7.6 1.431 1.472 2.741 2.854 dbcsr_sort_data 325 11.1 2.442 2.501 2.442 2.501 matrix_ls_to_qs 2 6.0 0.000 0.000 2.377 2.500 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.444 2.446 rebuild_ks_matrix 3 7.3 0.000 0.000 2.378 2.380 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.003 2.378 2.380 dbcsr_new_transposed 4 7.5 0.241 0.251 2.280 2.291 dbcsr_data_new 6591 9.6 1.829 2.266 1.829 2.266 dbcsr_frobenius_norm 74 6.6 2.056 2.136 2.205 2.237 mp_sum_l 887 5.1 1.442 2.203 1.442 2.203 dbcsr_add_d 103 6.2 0.000 0.000 2.123 2.203 dbcsr_add_anytype 103 7.2 0.858 0.891 2.123 2.202 dbcsr_data_release 12724 10.6 1.973 2.160 1.973 2.160 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.714000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7026.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a72b41a0ce2772320984bdad80bb629625abe44d_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 592.797696E+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 1036393151. 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 0.022 0.059 268.416 268.418 qs_mol_dyn_low 1 2.0 0.004 0.029 267.334 267.356 qs_forces 5 3.8 0.008 0.022 267.198 267.202 qs_energies 5 4.8 0.002 0.016 263.951 263.986 scf_env_do_scf 5 5.8 0.002 0.091 246.769 246.773 scf_env_do_scf_inner_loop 105 6.6 0.003 0.056 214.149 214.202 qs_scf_new_mos 105 7.6 0.000 0.001 166.874 167.101 qs_scf_loop_do_ot 105 8.6 0.001 0.001 166.873 167.101 ot_scf_mini 105 9.6 0.003 0.004 156.802 156.999 dbcsr_multiply_generic 1445 12.2 0.129 0.136 139.314 139.899 multiply_cannon 1445 13.2 0.277 0.289 117.841 121.004 multiply_cannon_loop 1445 14.2 2.865 3.025 115.492 117.429 velocity_verlet 4 3.0 0.004 0.016 115.897 115.898 qs_ot_get_p 112 10.4 0.001 0.001 63.373 63.850 ot_mini 105 10.6 0.004 0.236 62.582 62.858 qs_ot_p2m_diag 40 11.0 0.020 0.030 51.506 51.666 cp_dbcsr_syevd 40 12.0 0.002 0.003 48.006 48.008 mp_waitall_1 488190 16.1 38.767 46.201 38.767 46.201 multiply_cannon_multrec 69360 15.2 29.552 35.194 40.020 45.387 cp_fm_syevd 40 13.0 0.000 0.000 42.294 42.436 qs_ot_get_derivative 55 11.6 0.001 0.045 40.752 40.883 cp_fm_redistribute_end 40 14.0 18.553 37.003 18.562 37.009 cp_fm_syevd_base 40 14.0 18.428 36.878 18.428 36.878 multiply_cannon_metrocomm3 69360 15.2 0.208 0.220 26.536 34.750 multiply_cannon_sync_h2d 69360 15.2 29.047 32.970 29.047 32.970 init_scf_loop 7 6.6 0.000 0.001 32.577 32.581 rebuild_ks_matrix 110 8.4 0.000 0.000 32.030 32.219 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.027 32.030 32.219 qs_ks_update_qs_env 112 7.6 0.001 0.001 29.473 29.639 prepare_preconditioner 7 7.6 0.000 0.000 26.947 26.987 make_preconditioner 7 8.6 0.000 0.000 26.947 26.987 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.211 23.454 apply_single 62 13.6 0.000 0.000 23.211 23.454 qs_rho_update_rho_low 110 7.6 0.004 0.224 21.776 22.103 calculate_rho_elec 110 8.6 0.030 0.034 21.772 22.102 ot_new_cg_direction 55 11.6 0.001 0.002 21.149 21.151 make_full_inverse_cholesky 7 9.6 0.000 0.000 18.662 18.720 density_rs2pw 110 9.6 0.005 0.007 15.788 16.200 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.297 15.505 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.778 14.887 init_scf_run 5 5.8 0.000 0.001 14.410 14.411 scf_env_initial_rho_setup 5 6.8 0.002 0.012 14.410 14.411 mp_sum_l 4764 12.2 13.058 14.049 13.058 14.049 pw_transfer 1645 12.4 0.080 0.101 12.770 13.070 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.631 12.929 cp_fm_cholesky_invert 7 10.6 12.626 12.636 12.626 12.636 transfer_rs2pw 445 10.6 0.007 0.008 12.026 12.487 calculate_dm_sparse 110 9.5 0.000 0.001 11.790 11.964 dbcsr_mm_accdrv_process 154766 15.8 6.144 6.347 10.336 11.458 fft_wrap_pw1pw2_240 915 15.0 1.140 1.227 10.946 11.255 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.995 11.045 sum_up_and_integrate 60 10.3 0.001 0.002 10.978 10.990 integrate_v_rspace 60 11.3 0.002 0.002 10.961 10.974 qs_vxc_create 110 10.4 0.002 0.004 10.880 10.922 check_diag 80 13.5 8.685 8.935 10.420 10.559 acc_transpose_blocks 69360 15.2 0.363 0.379 8.577 9.702 multiply_cannon_metrocomm1 69360 15.2 0.098 0.105 5.335 9.452 fft3d_pb 915 16.0 2.386 2.596 9.151 9.428 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 9.319 9.336 calculate_first_density_matrix 1 7.0 0.000 0.014 8.981 9.000 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 8.681 8.747 make_m2s 2890 13.2 0.079 0.086 7.968 8.539 make_images 2890 14.2 0.241 0.261 7.862 8.432 make_full_single_inverse 7 9.6 0.001 0.001 7.967 8.007 xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.595 7.833 xc_vxc_pw_create 60 11.3 0.039 0.049 7.335 7.377 potential_pw2rs 60 12.3 0.003 0.003 7.012 7.071 acc_transpose_blocks_kernels 69360 16.2 0.852 0.897 5.814 6.937 transfer_rs2pw_30 110 11.6 1.278 1.339 5.801 6.754 xc_pw_derive 510 13.4 0.006 0.007 6.601 6.656 mp_alltoall_z22v 2340 17.7 6.230 6.637 6.230 6.637 mp_sendrecv_dv 168740 12.6 6.059 6.236 6.059 6.236 jit_kernel_transpose 5 15.0 4.963 6.093 4.963 6.093 transfer_pw2rs 245 13.2 0.003 0.004 5.829 5.886 cp_fm_cholesky_decompose 14 10.2 5.440 5.453 5.440 5.453 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=268.418000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.400000, yerr=2.154066 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a72b41a0ce2772320984bdad80bb629625abe44d Summary: empty Status: OK