=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 1e070e574e92b071248faedeb93e25aa28b92159 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/01 job id: 49903541 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/02 job id: 49903542 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/03 job id: 49903543 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/04 job id: 49903544 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/05 job id: 49903545 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/06 job id: 49903546 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/07 job id: 49903547 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/08 job id: 49903548 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/09 job id: 49903549 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/10 job id: 49903550 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/11 job id: 49903551 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/12 job id: 49903553 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/13 job id: 49903554 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/14 job id: 49903555 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/15 job id: 49903556 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/16 job id: 49903558 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/17 job id: 49903559 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/18 job id: 49903560 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/19 job id: 49903561 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/20 job id: 49903562 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/21 job id: 49903563 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/22 job id: 49903564 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/23 job id: 49903566 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/24 job id: 49903568 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/25 job id: 49903570 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/26 job id: 49903571 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/27 job id: 49903572 --- 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/1e070e574e92b071248faedeb93e25aa28b92159_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 0.020 0.045 134.649 134.649 farming_run 1 2.0 134.142 134.143 134.608 134.611 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.491112E+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 0.006 0.023 115.636 115.637 qs_energies 1 2.0 0.000 0.000 115.443 115.446 mp2_main 1 3.0 0.000 0.000 113.181 113.184 mp2_gpw_main 1 4.0 0.027 0.033 112.095 112.099 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.963 93.405 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.745 55.188 mp2_eri_3c_integrate_gpw 272 7.0 0.150 0.163 41.152 46.295 get_2c_integrals 1 6.0 0.008 0.009 37.439 38.046 integrate_v_rspace 273 8.0 0.441 0.456 24.676 29.622 pw_transfer 6555 10.6 0.377 0.410 27.094 27.551 fft_wrap_pw1pw2 5465 11.4 0.044 0.048 25.651 26.010 grid_integrate_task_list 273 9.0 20.552 25.985 20.552 25.985 fft_wrap_pw1pw2_100 2178 12.4 1.202 1.410 23.213 23.557 compute_2c_integrals 1 7.0 0.002 0.002 19.591 19.592 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.846 19.323 mp2_eri_2c_integrate_gpw 1 9.0 2.341 2.412 18.844 19.323 rpa_ri_compute_en 1 5.0 0.042 0.047 19.029 19.262 cp_fm_cholesky_decompose 12 8.2 17.834 18.457 17.834 18.457 cholesky_decomp 1 7.0 0.000 0.000 16.689 17.316 fft3d_s 5443 13.4 16.238 16.515 16.260 16.537 ao_to_mo_and_store_B_mult_1 272 7.0 10.764 15.312 10.764 15.312 calculate_wavefunction 272 8.0 5.411 5.560 12.369 13.021 rpa_num_int 1 6.0 0.000 0.001 10.728 10.729 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.691 10.719 calc_mat_Q 8 8.0 0.000 0.000 9.498 9.602 contract_S_to_Q 8 9.0 0.000 0.000 8.920 9.024 calc_potential_gpw 544 9.5 0.005 0.006 8.321 8.821 parallel_gemm_fm 14 9.1 0.000 0.000 8.503 8.616 parallel_gemm_fm_cosma 14 10.1 8.503 8.615 8.503 8.615 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.237 8.545 potential_pw2rs 545 10.0 0.107 0.108 7.604 8.218 create_integ_mat 1 6.0 0.022 0.028 7.738 7.739 collocate_single_gaussian 272 10.0 0.039 0.042 7.460 7.720 array2fm 1 7.0 0.000 0.000 6.658 7.174 pw_scatter_s 2720 13.7 4.323 4.486 4.323 4.486 pw_gather_s 2722 13.2 3.485 3.839 3.485 3.839 array2fm_buffer_send 1 8.0 2.912 3.060 2.912 3.060 pw_poisson_solve 545 10.5 1.120 1.189 2.270 2.524 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.098471, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 0.023 0.037 420.982 420.983 farming_run 1 2.0 420.234 420.246 420.940 420.943 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.244889E+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 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.031 216.957 216.958 qs_energies 1 2.0 0.000 0.000 216.732 216.744 scf_env_do_scf 1 3.0 0.000 0.000 114.849 114.849 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.919 113.926 rebuild_ks_matrix 4 6.0 0.000 0.000 113.918 113.925 qs_ks_build_kohn_sham_matrix 4 7.0 0.053 0.061 113.918 113.925 hfx_ks_matrix 4 8.0 0.001 0.001 113.576 113.581 integrate_four_center 4 9.0 0.152 0.464 113.575 113.580 integrate_four_center_main 4 10.0 0.117 0.666 101.898 105.035 integrate_four_center_bin 263 11.0 101.781 104.622 101.781 104.622 mp2_main 1 3.0 0.000 0.000 101.583 101.595 mp2_gpw_main 1 4.0 0.054 0.091 100.743 100.756 init_scf_loop 1 4.0 0.000 0.000 96.609 96.609 mp2_ri_gpw_compute_in 1 5.0 0.069 0.086 73.891 74.908 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.782 54.791 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.160 41.179 46.504 integrate_v_rspace 95 8.0 0.398 0.569 27.645 32.819 pw_transfer 2240 10.6 0.143 0.175 29.541 29.925 fft_wrap_pw1pw2 1868 11.4 0.017 0.022 28.539 28.972 grid_integrate_task_list 95 9.0 23.064 28.441 23.064 28.441 mp2_ri_gpw_compute_en 1 5.0 0.061 0.075 26.699 28.346 fft_wrap_pw1pw2_100 730 12.4 1.315 1.470 26.288 26.696 ao_to_mo_and_store_B_mult_1 91 7.0 10.926 26.180 10.926 26.180 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.893 25.014 25.024 get_2c_integrals 1 6.0 0.000 0.000 20.012 20.051 compute_2c_integrals 1 7.0 0.002 0.003 19.004 19.018 fft3d_s 1823 13.4 18.494 18.981 18.508 18.995 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.702 18.883 mp2_eri_2c_integrate_gpw 1 9.0 1.730 1.885 18.701 18.883 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.239 18.239 calculate_wavefunction 91 8.0 2.014 2.047 9.622 9.852 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.590 8.853 9.392 potential_pw2rs 186 10.0 0.033 0.035 8.434 9.048 local_gemm 172 8.0 8.296 8.803 8.296 8.803 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.198 8.549 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.519 7.938 8.474 calc_potential_gpw 182 9.5 0.002 0.002 7.935 8.117 collocate_single_gaussian 91 10.0 0.017 0.023 7.790 7.957 mp_sync 37 10.5 3.679 6.897 3.679 6.897 integrate_four_center_load 4 10.0 0.000 0.000 6.738 6.742 hfx_load_balance 1 11.0 0.000 0.000 6.738 6.742 mp_sendrecv_dm3 2068 8.0 5.965 6.487 5.965 6.487 mp2_ri_gpw_compute_en_ener 172 7.0 6.340 6.427 6.340 6.427 pw_gather_s 912 13.2 4.464 5.121 4.464 5.121 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.750076, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1502.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 452.104192E+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 0.010 0.030 55.407 55.410 qs_mol_dyn_low 1 2.0 0.003 0.004 55.199 55.208 qs_forces 11 3.9 0.002 0.002 55.106 55.107 qs_energies 11 4.9 0.003 0.003 53.597 53.610 scf_env_do_scf 11 5.9 0.000 0.001 47.601 47.601 scf_env_do_scf_inner_loop 108 6.5 0.002 0.009 45.385 45.385 qs_scf_new_mos 108 7.5 0.000 0.001 34.950 35.236 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.949 35.236 dbcsr_multiply_generic 2286 12.5 0.093 0.097 34.216 34.736 ot_scf_mini 108 9.5 0.002 0.002 33.237 33.426 velocity_verlet 10 3.0 0.002 0.002 28.339 28.340 multiply_cannon 2286 13.5 0.197 0.209 26.557 28.062 multiply_cannon_loop 2286 14.5 1.829 1.942 25.831 27.348 ot_mini 108 10.5 0.001 0.001 20.098 20.353 qs_ot_get_derivative 108 11.5 0.001 0.001 16.960 17.153 mp_waitall_1 245248 16.5 8.907 14.933 8.907 14.933 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 6.271 13.142 multiply_cannon_multrec 54864 15.5 3.624 5.673 7.654 11.106 qs_ot_get_p 119 10.4 0.001 0.001 8.341 8.612 rebuild_ks_matrix 119 8.3 0.000 0.000 8.068 8.208 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 8.068 8.208 mp_sum_l 7287 12.8 5.482 7.318 5.482 7.318 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.124 7.248 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.485 6.904 multiply_cannon_sync_h2d 54864 15.5 5.089 6.764 5.089 6.764 dbcsr_mm_accdrv_process 76910 16.1 1.822 2.888 3.942 5.658 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.315 5.352 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.957 5.071 init_scf_run 11 5.9 0.000 0.001 4.697 4.697 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.696 4.697 sum_up_and_integrate 119 10.3 0.001 0.002 4.630 4.637 integrate_v_rspace 119 11.3 0.002 0.002 4.619 4.628 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.573 4.573 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.384 4.531 calculate_rho_elec 119 8.7 0.011 0.016 4.383 4.531 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.333 4.334 cp_fm_redistribute_end 50 14.0 2.210 4.300 2.219 4.304 cp_fm_diag_elpa_base 50 14.0 2.078 4.184 2.082 4.195 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.990 3.196 apply_single 119 13.6 0.000 0.000 2.990 3.196 calculate_dm_sparse 119 9.5 0.000 0.000 2.969 3.115 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.848 2.991 ot_diis_step 108 11.5 0.006 0.006 2.832 2.832 acc_transpose_blocks 54864 15.5 0.229 0.258 2.215 2.750 jit_kernel_multiply 13 15.8 2.058 2.713 2.058 2.713 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.544 2.589 density_rs2pw 119 9.7 0.004 0.004 2.351 2.453 calculate_first_density_matrix 1 7.0 0.000 0.001 2.419 2.424 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.215 2.217 wfi_extrapolate 11 7.9 0.001 0.001 2.205 2.205 init_scf_loop 11 6.9 0.000 0.000 2.193 2.193 grid_integrate_task_list 119 12.3 2.020 2.122 2.020 2.122 mp_sum_d 4135 12.0 1.482 2.089 1.482 2.089 potential_pw2rs 119 12.3 0.004 0.004 1.974 1.988 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.912 1.968 make_m2s 4572 13.5 0.053 0.055 1.865 1.923 pw_transfer 1439 11.6 0.052 0.057 1.829 1.907 make_images 4572 14.5 0.134 0.140 1.784 1.840 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.754 1.832 mp_alltoall_d11v 2130 13.8 1.475 1.686 1.475 1.686 fft3d_ps 1201 14.6 0.370 0.478 1.470 1.550 transfer_rs2pw 487 10.6 0.005 0.006 1.472 1.545 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.427 1.460 acc_transpose_blocks_sync 164592 16.5 1.206 1.449 1.206 1.449 transfer_pw2rs 487 13.2 0.006 0.007 1.433 1.446 fft_wrap_pw1pw2_140 487 13.2 0.140 0.152 1.350 1.428 mp_waitany 12084 13.8 1.257 1.421 1.257 1.421 grid_collocate_task_list 119 9.7 1.352 1.400 1.352 1.400 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.839 1.229 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.410000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.398848E+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 219243. 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 0.011 0.028 40.192 40.193 qs_mol_dyn_low 1 2.0 0.004 0.005 39.955 39.964 qs_forces 11 3.9 0.008 0.045 39.824 39.857 qs_energies 11 4.9 0.004 0.016 38.130 38.141 scf_env_do_scf 11 5.9 0.001 0.003 32.745 32.746 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 30.187 30.187 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.749 23.135 qs_scf_new_mos 108 7.5 0.001 0.001 21.325 21.555 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.324 21.554 ot_scf_mini 108 9.5 0.003 0.003 20.401 20.563 velocity_verlet 10 3.0 0.003 0.013 18.900 18.902 multiply_cannon 2286 13.5 0.213 0.219 17.351 18.855 multiply_cannon_loop 2286 14.5 1.200 1.262 16.126 17.850 ot_mini 108 10.5 0.001 0.001 12.560 12.791 mp_waitall_1 200699 16.5 5.770 11.006 5.770 11.006 qs_ot_get_derivative 108 11.5 0.001 0.002 10.155 10.318 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.134 9.683 multiply_cannon_multrec 27432 15.5 1.845 4.083 6.309 9.264 rebuild_ks_matrix 119 8.3 0.000 0.000 6.919 7.070 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.918 7.070 dbcsr_mm_accdrv_process 47894 16.0 3.608 5.853 4.382 6.506 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.102 6.241 qs_ot_get_p 119 10.4 0.001 0.001 4.858 5.078 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.831 4.728 mp_sum_l 7287 12.8 2.206 4.198 2.206 4.198 init_scf_run 11 5.9 0.000 0.001 4.131 4.131 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.130 4.131 sum_up_and_integrate 119 10.3 0.001 0.002 3.810 3.815 integrate_v_rspace 119 11.3 0.002 0.003 3.796 3.801 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.743 3.770 calculate_rho_elec 119 8.7 0.021 0.027 3.743 3.769 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.079 3.734 apply_single 119 13.6 0.000 0.000 3.079 3.734 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.156 3.176 make_m2s 4572 13.5 0.052 0.053 2.739 3.064 make_images 4572 14.5 0.206 0.246 2.652 2.979 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.749 2.749 calculate_first_density_matrix 1 7.0 0.000 0.002 2.606 2.607 init_scf_loop 11 6.9 0.001 0.004 2.530 2.531 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.412 2.500 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.397 2.398 cp_fm_redistribute_end 50 14.0 1.213 2.368 1.218 2.371 ot_diis_step 108 11.5 0.011 0.014 2.351 2.352 cp_fm_diag_elpa_base 50 14.0 1.120 2.275 1.149 2.312 calculate_dm_sparse 119 9.5 0.000 0.001 2.170 2.247 multiply_cannon_sync_h2d 27432 15.5 1.694 2.240 1.694 2.240 acc_transpose_blocks 27432 15.5 0.115 0.120 1.734 2.115 density_rs2pw 119 9.7 0.004 0.004 2.034 2.106 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.068 2.070 pw_transfer 1439 11.6 0.065 0.069 1.921 1.961 grid_integrate_task_list 119 12.3 1.843 1.947 1.843 1.947 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.869 1.907 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.830 1.871 jit_kernel_multiply 9 16.4 0.716 1.767 0.716 1.767 make_images_data 4572 15.5 0.047 0.054 1.276 1.653 prepare_preconditioner 11 7.9 0.000 0.000 1.609 1.635 make_preconditioner 11 8.9 0.000 0.002 1.609 1.635 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.508 1.568 potential_pw2rs 119 12.3 0.006 0.006 1.544 1.555 hybrid_alltoall_any 4725 16.4 0.054 0.114 1.145 1.517 fft3d_ps 1201 14.6 0.520 0.574 1.465 1.502 wfi_extrapolate 11 7.9 0.001 0.002 1.462 1.462 fft_wrap_pw1pw2_140 487 13.2 0.160 0.168 1.419 1.458 mp_alltoall_d11v 2130 13.8 1.270 1.420 1.270 1.420 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.360 1.368 grid_collocate_task_list 119 9.7 1.287 1.343 1.287 1.343 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.241 1.287 transfer_rs2pw 487 10.6 0.005 0.005 1.188 1.271 mp_sum_d 4135 12.0 0.603 1.089 0.603 1.089 mp_allgather_i34 2286 14.5 0.643 1.053 0.643 1.053 acc_transpose_blocks_kernels 27432 16.5 0.187 0.278 0.769 1.009 transfer_pw2rs 487 13.2 0.004 0.005 0.973 0.982 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.968 0.968 acc_transpose_blocks_sync 82296 16.5 0.824 0.957 0.824 0.957 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.876 0.888 make_images_sizes 4572 15.5 0.005 0.005 0.594 0.843 mp_alltoall_i44 4572 16.5 0.589 0.838 0.589 0.838 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.193000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.909091, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.617984E+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 0.009 0.027 33.432 33.433 qs_mol_dyn_low 1 2.0 0.006 0.007 33.117 33.127 qs_forces 11 3.9 0.007 0.009 33.055 33.058 qs_energies 11 4.9 0.003 0.007 31.478 31.487 scf_env_do_scf 11 5.9 0.001 0.001 26.585 26.585 scf_env_do_scf_inner_loop 108 6.5 0.010 0.068 24.095 24.096 dbcsr_multiply_generic 2286 12.5 0.094 0.098 17.403 17.492 qs_scf_new_mos 108 7.5 0.001 0.001 16.054 16.073 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.053 16.072 velocity_verlet 10 3.0 0.001 0.002 15.601 15.603 ot_scf_mini 108 9.5 0.002 0.003 15.288 15.306 multiply_cannon 2286 13.5 0.195 0.198 13.919 14.652 multiply_cannon_loop 2286 14.5 0.858 0.893 13.095 13.885 ot_mini 108 10.5 0.001 0.001 9.414 9.432 qs_ot_get_derivative 108 11.5 0.001 0.001 7.903 7.919 multiply_cannon_multrec 18288 15.5 1.917 3.028 7.029 7.381 rebuild_ks_matrix 119 8.3 0.000 0.000 6.149 6.165 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.149 6.164 dbcsr_mm_accdrv_process 38222 16.0 4.938 5.880 5.017 5.945 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.424 5.437 mp_waitall_1 158411 16.6 2.869 4.062 2.869 4.062 sum_up_and_integrate 119 10.3 0.001 0.001 3.702 3.707 integrate_v_rspace 119 11.3 0.003 0.003 3.689 3.696 init_scf_run 11 5.9 0.001 0.008 3.647 3.647 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.645 3.647 qs_ot_get_p 119 10.4 0.001 0.001 3.594 3.619 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.936 3.519 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.486 3.497 calculate_rho_elec 119 8.7 0.031 0.031 3.485 3.497 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.484 2.539 init_scf_loop 11 6.9 0.000 0.002 2.469 2.470 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.406 2.416 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.004 2.376 apply_single 119 13.6 0.000 0.000 2.004 2.376 calculate_first_density_matrix 1 7.0 0.000 0.003 2.364 2.366 make_m2s 4572 13.5 0.043 0.044 1.985 2.146 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.097 2.098 make_images 4572 14.5 0.192 0.204 1.901 2.060 density_rs2pw 119 9.7 0.004 0.004 1.983 2.060 pw_transfer 1439 11.6 0.065 0.068 1.926 1.937 grid_integrate_task_list 119 12.3 1.813 1.895 1.813 1.895 calculate_dm_sparse 119 9.5 0.000 0.001 1.848 1.856 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.833 1.847 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.816 1.830 cp_fm_diag_elpa_base 50 14.0 1.791 1.806 1.814 1.828 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.808 1.810 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.795 1.805 acc_transpose_blocks 18288 15.5 0.080 0.082 1.681 1.770 prepare_preconditioner 11 7.9 0.000 0.000 1.700 1.702 make_preconditioner 11 8.9 0.000 0.001 1.700 1.702 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.636 1.642 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.559 1.641 mp_sum_l 7287 12.8 1.121 1.510 1.121 1.510 potential_pw2rs 119 12.3 0.007 0.008 1.490 1.499 ot_diis_step 108 11.5 0.011 0.011 1.493 1.494 fft_wrap_pw1pw2_140 487 13.2 0.211 0.217 1.437 1.451 fft3d_ps 1201 14.6 0.529 0.547 1.402 1.414 grid_collocate_task_list 119 9.7 1.235 1.318 1.235 1.318 multiply_cannon_sync_h2d 18288 15.5 1.060 1.225 1.060 1.225 wfi_extrapolate 11 7.9 0.001 0.001 1.223 1.223 transfer_rs2pw 487 10.6 0.005 0.005 1.113 1.200 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.182 1.185 make_images_data 4572 15.5 0.048 0.052 0.844 1.036 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 0.997 1.005 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.968 0.985 transfer_pw2rs 487 13.2 0.004 0.004 0.927 0.937 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.728 0.923 mp_alltoall_d11v 2130 13.8 0.770 0.918 0.770 0.918 acc_transpose_blocks_kernels 18288 16.5 0.217 0.224 0.840 0.892 acc_transpose_blocks_sync 54864 16.5 0.742 0.824 0.742 0.824 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.799 0.800 mp_alltoall_z22v 1201 16.6 0.709 0.778 0.709 0.778 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.676 0.749 cp_fm_cholesky_invert 11 10.9 0.723 0.726 0.723 0.726 multiply_cannon_metrocomm1 18288 15.5 0.029 0.031 0.461 0.680 jit_kernel_multiply 3 17.0 0.021 0.677 0.021 0.677 jit_kernel_transpose 5 15.6 0.623 0.669 0.623 0.669 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.433000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.272727, yerr=1.212879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 560.709632E+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 0.032 36.193 36.195 qs_mol_dyn_low 1 2.0 0.003 0.004 36.001 36.009 qs_forces 11 3.9 0.002 0.003 35.845 35.846 qs_energies 11 4.9 0.001 0.002 34.147 34.154 scf_env_do_scf 11 5.9 0.000 0.001 28.926 28.928 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.613 25.614 dbcsr_multiply_generic 2286 12.5 0.098 0.101 19.837 19.994 velocity_verlet 10 3.0 0.002 0.002 18.298 18.304 qs_scf_new_mos 108 7.5 0.001 0.001 17.664 17.726 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.663 17.725 ot_scf_mini 108 9.5 0.002 0.003 16.641 16.700 multiply_cannon 2286 13.5 0.218 0.227 16.138 16.639 multiply_cannon_loop 2286 14.5 1.521 1.615 15.196 15.620 ot_mini 108 10.5 0.001 0.001 10.287 10.353 multiply_cannon_multrec 27432 15.5 2.480 3.127 9.059 9.304 qs_ot_get_derivative 108 11.5 0.001 0.001 8.435 8.495 dbcsr_mm_accdrv_process 47916 15.9 6.069 7.558 6.477 7.770 rebuild_ks_matrix 119 8.3 0.000 0.000 6.233 6.277 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.232 6.277 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.517 5.556 init_scf_run 11 5.9 0.000 0.001 3.893 3.893 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.893 3.893 qs_ot_get_p 119 10.4 0.001 0.001 3.516 3.602 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.994 3.495 sum_up_and_integrate 119 10.3 0.001 0.001 3.431 3.439 integrate_v_rspace 119 11.3 0.003 0.003 3.419 3.428 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.305 3.345 calculate_rho_elec 119 8.7 0.040 0.046 3.304 3.344 init_scf_loop 11 6.9 0.000 0.000 3.294 3.294 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.195 2.647 apply_single 119 13.6 0.000 0.000 2.194 2.647 calculate_first_density_matrix 1 7.0 0.000 0.000 2.511 2.513 acc_transpose_blocks 27432 15.5 0.120 0.123 2.384 2.508 prepare_preconditioner 11 7.9 0.000 0.000 2.477 2.486 make_preconditioner 11 8.9 0.000 0.000 2.477 2.486 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.093 2.412 make_m2s 4572 13.5 0.054 0.056 2.210 2.339 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.304 2.335 make_images 4572 14.5 0.273 0.335 2.103 2.231 mp_waitall_1 137007 16.6 1.719 2.208 1.719 2.208 calculate_dm_sparse 119 9.5 0.000 0.000 2.151 2.202 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.144 2.157 pw_transfer 1439 11.6 0.065 0.069 1.894 1.929 grid_integrate_task_list 119 12.3 1.830 1.912 1.830 1.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.900 1.900 density_rs2pw 119 9.7 0.004 0.004 1.754 1.851 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.802 1.840 ot_diis_step 108 11.5 0.012 0.012 1.811 1.811 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.746 1.746 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.719 1.730 mp_sum_l 7287 12.8 1.063 1.607 1.063 1.607 fft_wrap_pw1pw2_140 487 13.2 0.245 0.256 1.498 1.537 acc_transpose_blocks_sync 82296 16.5 1.413 1.536 1.413 1.536 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.509 1.519 cp_fm_diag_elpa_base 50 14.0 1.476 1.492 1.507 1.518 fft3d_ps 1201 14.6 0.554 0.605 1.322 1.348 grid_collocate_task_list 119 9.7 1.248 1.337 1.248 1.337 wfi_extrapolate 11 7.9 0.001 0.001 1.330 1.330 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.750 1.306 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.275 1.294 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.255 1.264 potential_pw2rs 119 12.3 0.009 0.009 1.241 1.243 cp_fm_upper_to_full 72 14.2 0.805 1.141 0.805 1.141 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.070 1.071 dbcsr_complete_redistribute 329 12.2 0.130 0.158 0.756 1.023 transfer_rs2pw 487 10.6 0.004 0.005 0.870 0.982 make_images_data 4572 15.5 0.048 0.052 0.817 0.944 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.696 0.894 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.875 mp_alltoall_d11v 2130 13.8 0.717 0.867 0.717 0.867 acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 0.823 0.834 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.560 0.821 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.804 0.809 jit_kernel_multiply 4 15.9 0.343 0.791 0.343 0.791 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.195000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.454545, yerr=3.822508 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 625.737728E+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 0.008 0.030 28.935 28.937 qs_mol_dyn_low 1 2.0 0.003 0.004 28.764 28.774 qs_forces 11 3.9 0.002 0.003 28.706 28.706 qs_energies 11 4.9 0.002 0.002 27.015 27.017 scf_env_do_scf 11 5.9 0.000 0.001 22.281 22.281 scf_env_do_scf_inner_loop 108 6.5 0.007 0.012 19.829 19.830 velocity_verlet 10 3.0 0.001 0.002 14.630 14.633 dbcsr_multiply_generic 2286 12.5 0.091 0.096 13.520 13.582 qs_scf_new_mos 108 7.5 0.001 0.001 12.202 12.229 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.202 12.228 ot_scf_mini 108 9.5 0.002 0.002 11.492 11.518 multiply_cannon 2286 13.5 0.224 0.230 10.843 11.296 multiply_cannon_loop 2286 14.5 0.640 0.658 9.921 10.116 ot_mini 108 10.5 0.001 0.001 6.773 6.802 multiply_cannon_multrec 9144 15.5 1.867 2.067 6.298 6.515 rebuild_ks_matrix 119 8.3 0.000 0.000 5.735 5.759 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 5.734 5.758 qs_ot_get_derivative 108 11.5 0.001 0.001 5.482 5.508 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.107 5.128 dbcsr_mm_accdrv_process 12550 15.8 3.855 4.405 4.316 4.446 sum_up_and_integrate 119 10.3 0.001 0.001 3.413 3.418 integrate_v_rspace 119 11.3 0.003 0.003 3.403 3.407 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.344 3.349 calculate_rho_elec 119 8.7 0.060 0.061 3.344 3.349 init_scf_run 11 5.9 0.000 0.001 3.303 3.303 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.303 3.303 qs_ot_get_p 119 10.4 0.001 0.001 2.845 2.876 init_scf_loop 11 6.9 0.000 0.000 2.431 2.433 calculate_first_density_matrix 1 7.0 0.000 0.000 2.155 2.157 pw_transfer 1439 11.6 0.066 0.067 1.968 1.978 make_m2s 4572 13.5 0.033 0.034 1.800 1.962 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.854 1.942 grid_integrate_task_list 119 12.3 1.871 1.937 1.871 1.937 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.874 1.887 make_images 4572 14.5 0.269 0.300 1.713 1.872 mp_waitall_1 115863 16.7 1.463 1.854 1.463 1.854 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.844 1.846 calculate_dm_sparse 119 9.5 0.000 0.000 1.803 1.822 density_rs2pw 119 9.7 0.003 0.004 1.717 1.814 prepare_preconditioner 11 7.9 0.000 0.000 1.707 1.712 make_preconditioner 11 8.9 0.000 0.000 1.707 1.712 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.596 1.628 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.602 1.603 fft_wrap_pw1pw2_140 487 13.2 0.322 0.329 1.544 1.555 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.547 1.548 acc_transpose_blocks 9144 15.5 0.041 0.042 1.426 1.447 grid_collocate_task_list 119 9.7 1.296 1.392 1.296 1.392 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.379 1.386 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.360 1.375 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.286 1.374 apply_single 119 13.6 0.000 0.000 1.286 1.373 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.317 1.325 cp_fm_diag_elpa_base 50 14.0 1.290 1.307 1.316 1.324 fft3d_ps 1201 14.6 0.559 0.571 1.289 1.300 ot_diis_step 108 11.5 0.013 0.013 1.276 1.276 potential_pw2rs 119 12.3 0.010 0.011 1.227 1.229 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.217 1.217 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.193 jit_kernel_multiply 6 15.3 0.422 1.156 0.422 1.156 wfi_extrapolate 11 7.9 0.001 0.001 1.097 1.097 hybrid_alltoall_any 4725 16.4 0.065 0.174 0.779 1.023 make_images_data 4572 15.5 0.042 0.045 0.782 0.972 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.925 mp_alltoall_d11v 2130 13.8 0.793 0.881 0.793 0.881 transfer_rs2pw 487 10.6 0.004 0.004 0.789 0.872 cp_fm_cholesky_invert 11 10.9 0.842 0.845 0.842 0.845 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.816 0.824 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.748 0.751 acc_transpose_blocks_sync 27432 16.5 0.719 0.740 0.719 0.740 qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.663 0.711 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.381 0.672 mp_allgather_i34 2286 14.5 0.238 0.671 0.238 0.671 mp_sum_l 7287 12.8 0.431 0.670 0.431 0.670 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.651 0.662 transfer_pw2rs 487 13.2 0.003 0.004 0.660 0.662 mp_alltoall_z22v 1201 16.6 0.604 0.637 0.604 0.637 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.937000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=593.272727, yerr=5.593680 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 772.837376E+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 0.015 0.050 42.854 42.855 qs_mol_dyn_low 1 2.0 0.003 0.004 42.621 42.630 qs_forces 11 3.9 0.002 0.002 42.560 42.561 qs_energies 11 4.9 0.002 0.002 40.522 40.525 scf_env_do_scf 11 5.9 0.001 0.001 34.904 34.904 scf_env_do_scf_inner_loop 108 6.5 0.052 0.095 26.969 26.970 velocity_verlet 10 3.0 0.002 0.002 24.135 24.140 dbcsr_multiply_generic 2286 12.5 0.099 0.101 19.220 19.525 qs_scf_new_mos 108 7.5 0.001 0.001 17.545 17.685 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.545 17.684 ot_scf_mini 108 9.5 0.002 0.002 16.368 16.513 multiply_cannon 2286 13.5 0.297 0.303 15.227 16.144 multiply_cannon_loop 2286 14.5 0.861 0.881 13.967 14.926 ot_mini 108 10.5 0.001 0.001 10.075 10.240 multiply_cannon_multrec 9144 15.5 3.386 4.693 8.873 9.043 qs_ot_get_derivative 108 11.5 0.001 0.001 8.017 8.162 init_scf_loop 11 6.9 0.000 0.000 7.907 7.908 rebuild_ks_matrix 119 8.3 0.000 0.000 7.109 7.252 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.109 7.252 prepare_preconditioner 11 7.9 0.000 0.000 6.866 6.879 make_preconditioner 11 8.9 0.000 0.000 6.866 6.879 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.397 6.760 dbcsr_mm_accdrv_process 12550 15.8 4.570 6.708 5.348 6.740 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.392 6.523 cp_fm_upper_to_full 72 14.2 3.182 4.598 3.182 4.598 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.023 4.031 calculate_rho_elec 119 8.7 0.118 0.120 4.022 4.030 sum_up_and_integrate 119 10.3 0.001 0.001 3.793 3.799 integrate_v_rspace 119 11.3 0.003 0.004 3.783 3.788 qs_ot_get_p 119 10.4 0.001 0.001 3.447 3.585 init_scf_run 11 5.9 0.000 0.001 3.549 3.549 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.549 3.549 mp_waitall_1 94719 16.7 2.399 3.464 2.399 3.464 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.077 3.462 dbcsr_complete_redistribute 329 12.2 0.284 0.287 2.010 2.876 pw_transfer 1439 11.6 0.069 0.070 2.583 2.589 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.704 2.554 make_m2s 4572 13.5 0.037 0.037 2.371 2.526 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.485 2.491 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.180 2.481 apply_single 119 13.6 0.000 0.000 2.180 2.481 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.449 2.444 make_images 4572 14.5 0.353 0.386 2.251 2.406 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.464 2.307 mp_alltoall_i22 627 13.8 1.441 2.294 1.441 2.294 calculate_dm_sparse 119 9.5 0.000 0.000 2.269 2.287 grid_integrate_task_list 119 12.3 2.081 2.157 2.081 2.157 fft_wrap_pw1pw2_140 487 13.2 0.575 0.578 2.100 2.108 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.045 2.096 calculate_first_density_matrix 1 7.0 0.000 0.000 2.075 2.076 density_rs2pw 119 9.7 0.004 0.004 2.036 2.068 ot_diis_step 108 11.5 0.014 0.014 2.030 2.030 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.978 1.980 mp_sum_l 7287 12.8 1.105 1.897 1.105 1.897 acc_transpose_blocks 9144 15.5 0.044 0.044 1.811 1.847 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.810 1.811 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.779 1.780 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.622 1.622 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.556 1.598 fft3d_ps 1201 14.6 0.594 0.605 1.582 1.587 grid_collocate_task_list 119 9.7 1.523 1.570 1.523 1.570 cp_fm_cholesky_invert 11 10.9 1.443 1.446 1.443 1.446 wfi_extrapolate 11 7.9 0.001 0.001 1.410 1.410 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.333 1.333 cp_fm_diag_elpa_base 50 14.0 1.187 1.241 1.331 1.331 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.308 1.329 potential_pw2rs 119 12.3 0.014 0.014 1.267 1.269 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.078 1.268 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.259 1.266 mp_alltoall_d11v 2130 13.8 1.227 1.264 1.227 1.264 make_images_data 4572 15.5 0.046 0.050 1.010 1.209 acc_transpose_blocks_sync 27432 16.5 1.103 1.140 1.103 1.140 qs_env_update_s_mstruct 11 6.9 0.005 0.022 1.091 1.103 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.007 1.060 jit_kernel_multiply 6 15.5 0.749 1.046 0.749 1.046 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.928 0.941 qs_create_task_list 11 7.9 0.001 0.001 0.928 0.939 generate_qs_task_list 11 8.9 0.367 0.387 0.927 0.939 mp_alltoall_z22v 1201 16.6 0.851 0.870 0.851 0.870 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.855000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=721.272727, yerr=15.719651 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 502.059008E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.081 81.840 81.841 qs_mol_dyn_low 1 2.0 0.004 0.009 81.413 81.481 qs_forces 11 3.9 0.003 0.005 81.274 81.275 qs_energies 11 4.9 0.003 0.008 78.382 78.396 scf_env_do_scf 11 5.9 0.001 0.002 69.386 69.388 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 63.848 63.848 dbcsr_multiply_generic 2055 12.4 0.106 0.108 50.646 50.932 qs_scf_new_mos 99 7.5 0.000 0.001 46.778 46.912 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.777 46.912 ot_scf_mini 99 9.5 0.002 0.003 44.395 44.475 multiply_cannon 2055 13.4 0.185 0.190 42.445 43.415 velocity_verlet 10 3.0 0.001 0.003 43.134 43.136 multiply_cannon_loop 2055 14.4 1.797 1.842 41.456 42.436 ot_mini 99 10.5 0.001 0.001 26.321 26.417 qs_ot_get_derivative 99 11.5 0.002 0.010 19.524 19.622 multiply_cannon_multrec 49320 15.4 11.425 12.102 17.525 18.143 rebuild_ks_matrix 110 8.3 0.000 0.000 14.536 14.635 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.536 14.634 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.723 12.805 mp_waitall_1 220248 16.4 10.478 11.345 10.478 11.345 multiply_cannon_sync_h2d 49320 15.4 9.647 10.231 9.647 10.231 qs_ot_get_p 110 10.4 0.001 0.001 9.666 9.787 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.550 8.076 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.231 7.798 apply_single 110 13.6 0.000 0.000 7.230 7.798 multiply_cannon_metrocomm3 49320 15.4 0.084 0.088 6.303 7.432 sum_up_and_integrate 110 10.3 0.002 0.003 7.022 7.038 integrate_v_rspace 110 11.3 0.003 0.003 6.997 7.018 init_scf_run 11 5.9 0.000 0.001 6.899 6.899 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.899 6.899 ot_diis_step 99 11.5 0.006 0.008 6.569 6.570 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.513 6.533 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.386 6.532 calculate_rho_elec 110 8.6 0.021 0.025 6.386 6.531 dbcsr_mm_accdrv_process 87628 16.1 3.036 3.144 5.968 6.272 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.682 5.682 init_scf_loop 11 6.9 0.001 0.004 5.508 5.509 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.243 5.291 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.114 5.137 cp_fm_diag_elpa_base 48 14.0 5.101 5.126 5.112 5.135 mp_sum_l 6594 12.7 3.869 4.720 3.869 4.720 wfi_extrapolate 11 7.9 0.001 0.001 4.057 4.058 make_m2s 4110 13.4 0.060 0.065 3.915 4.028 calculate_dm_sparse 110 9.5 0.001 0.001 3.884 3.973 make_images 4110 14.4 0.178 0.190 3.820 3.936 density_rs2pw 110 9.6 0.004 0.005 3.418 3.640 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.540 3.544 grid_integrate_task_list 110 12.3 3.265 3.417 3.265 3.417 prepare_preconditioner 11 7.9 0.000 0.000 3.327 3.349 make_preconditioner 11 8.9 0.000 0.002 3.327 3.349 multiply_cannon_metrocomm1 49320 15.4 0.066 0.069 2.301 3.234 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.192 3.228 pw_transfer 1331 11.6 0.055 0.065 3.100 3.183 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.108 3.171 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.104 3.155 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.012 3.096 calculate_first_density_matrix 1 7.0 0.000 0.002 2.739 2.747 jit_kernel_multiply 13 15.9 2.655 2.707 2.655 2.707 fft_wrap_pw1pw2_140 451 13.1 0.390 0.428 2.567 2.658 potential_pw2rs 110 12.3 0.005 0.006 2.615 2.637 acc_transpose_blocks 49320 15.4 0.215 0.222 2.564 2.637 mp_alltoall_d11v 2046 13.8 2.074 2.578 2.074 2.578 fft3d_ps 1111 14.6 0.793 0.881 2.308 2.376 grid_collocate_task_list 110 9.6 2.156 2.242 2.156 2.242 transfer_rs2pw 451 10.6 0.005 0.006 1.971 2.169 mp_waitany 14300 13.8 1.832 2.079 1.832 2.079 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.944 1.963 make_images_data 4110 15.4 0.043 0.047 1.766 1.892 mp_sum_d 3889 11.9 1.351 1.881 1.351 1.881 cp_fm_cholesky_invert 11 10.9 1.810 1.814 1.810 1.814 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.785 1.811 transfer_pw2rs 451 13.1 0.006 0.007 1.777 1.791 hybrid_alltoall_any 4261 16.3 0.085 0.486 1.526 1.775 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.841000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.454545, yerr=2.807899 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 595.058688E+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 2862360. 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 0.007 0.029 68.918 68.919 qs_mol_dyn_low 1 2.0 0.003 0.004 68.710 68.721 qs_forces 11 3.9 0.003 0.004 68.615 68.615 qs_energies 11 4.9 0.001 0.002 65.308 65.311 scf_env_do_scf 11 5.9 0.000 0.001 56.859 56.863 scf_env_do_scf_inner_loop 99 6.5 0.019 0.071 49.254 49.255 dbcsr_multiply_generic 2055 12.4 0.115 0.119 38.244 38.462 velocity_verlet 10 3.0 0.001 0.002 36.036 36.037 qs_scf_new_mos 99 7.5 0.001 0.001 33.425 33.567 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.424 33.566 multiply_cannon 2055 13.4 0.225 0.245 31.624 32.622 ot_scf_mini 99 9.5 0.003 0.003 31.759 31.900 multiply_cannon_loop 2055 14.4 1.170 1.195 30.359 31.479 ot_mini 99 10.5 0.001 0.001 18.761 18.911 multiply_cannon_multrec 24660 15.4 6.988 8.746 14.120 15.602 rebuild_ks_matrix 110 8.3 0.000 0.000 13.512 13.649 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.511 13.648 qs_ot_get_derivative 99 11.5 0.001 0.001 12.932 13.081 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.888 12.007 mp_waitall_1 176588 16.5 7.683 10.338 7.683 10.338 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.330 8.182 init_scf_loop 11 6.9 0.000 0.000 7.571 7.571 dbcsr_mm_accdrv_process 52282 16.1 5.384 6.525 6.961 7.393 multiply_cannon_sync_h2d 24660 15.4 6.398 7.345 6.398 7.345 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.581 7.256 apply_single 110 13.6 0.000 0.001 6.581 7.255 qs_ot_get_p 110 10.4 0.001 0.001 6.404 6.579 sum_up_and_integrate 110 10.3 0.001 0.003 6.358 6.370 integrate_v_rspace 110 11.3 0.003 0.003 6.331 6.346 init_scf_run 11 5.9 0.000 0.001 6.083 6.084 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.083 6.084 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.859 5.867 calculate_rho_elec 110 8.6 0.039 0.047 5.858 5.867 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.027 5.835 ot_diis_step 99 11.5 0.010 0.010 5.782 5.782 prepare_preconditioner 11 7.9 0.000 0.000 5.503 5.520 make_preconditioner 11 8.9 0.000 0.000 5.503 5.520 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.069 5.220 make_m2s 4110 13.4 0.057 0.060 4.150 4.615 make_images 4110 14.4 0.407 0.465 4.041 4.502 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.467 4.488 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.008 4.008 pw_transfer 1331 11.6 0.066 0.072 3.519 3.657 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.412 3.553 wfi_extrapolate 11 7.9 0.001 0.001 3.513 3.513 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.448 3.461 cp_fm_diag_elpa_base 48 14.0 3.403 3.417 3.446 3.458 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.252 3.327 grid_integrate_task_list 110 12.3 3.169 3.312 3.169 3.312 density_rs2pw 110 9.6 0.004 0.005 3.109 3.294 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.213 3.214 fft_wrap_pw1pw2_140 451 13.1 0.460 0.476 2.924 3.065 calculate_dm_sparse 110 9.5 0.001 0.001 3.003 3.033 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.874 2.933 hybrid_alltoall_any 4261 16.3 0.107 0.453 1.992 2.806 make_images_data 4110 15.4 0.049 0.053 2.264 2.753 fft3d_ps 1111 14.6 1.114 1.344 2.507 2.655 mp_sum_l 6594 12.7 1.836 2.636 1.836 2.636 cp_fm_cholesky_invert 11 10.9 2.550 2.557 2.550 2.557 calculate_first_density_matrix 1 7.0 0.000 0.000 2.475 2.477 jit_kernel_multiply 11 16.2 1.213 2.317 1.213 2.317 grid_collocate_task_list 110 9.6 2.166 2.285 2.166 2.285 potential_pw2rs 110 12.3 0.008 0.009 2.239 2.255 acc_transpose_blocks 24660 15.4 0.116 0.120 1.982 2.040 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.970 1.995 mp_alltoall_d11v 2046 13.8 1.759 1.951 1.759 1.951 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.857 1.858 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.780 1.795 multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.780 1.621 transfer_rs2pw 451 10.6 0.007 0.008 1.423 1.593 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.572 1.582 mp_allgather_i34 2055 14.4 0.572 1.565 0.572 1.565 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.386 1.487 dbcsr_complete_redistribute 325 12.2 0.240 0.301 1.140 1.405 mp_irecv_dv 57340 16.2 0.652 1.402 0.652 1.402 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.919000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.636364, yerr=6.732185 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 665.370624E+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 0.008 0.028 60.060 60.061 qs_mol_dyn_low 1 2.0 0.004 0.005 59.749 59.818 qs_forces 11 3.9 0.003 0.003 59.411 59.414 qs_energies 11 4.9 0.002 0.002 56.262 56.268 scf_env_do_scf 11 5.9 0.000 0.001 48.406 48.406 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.836 39.836 velocity_verlet 10 3.0 0.001 0.002 32.694 32.704 dbcsr_multiply_generic 2055 12.4 0.107 0.113 29.048 29.273 qs_scf_new_mos 99 7.5 0.001 0.001 25.339 25.430 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.339 25.429 ot_scf_mini 99 9.5 0.002 0.003 24.092 24.204 multiply_cannon 2055 13.4 0.215 0.223 22.966 24.115 multiply_cannon_loop 2055 14.4 0.817 0.843 21.785 22.857 ot_mini 99 10.5 0.001 0.001 14.050 14.161 rebuild_ks_matrix 110 8.3 0.000 0.000 12.063 12.183 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.063 12.183 multiply_cannon_multrec 16440 15.4 3.652 4.819 9.906 11.026 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.617 10.729 mp_waitall_1 139946 16.5 7.229 10.383 7.229 10.383 qs_ot_get_derivative 99 11.5 0.001 0.001 9.566 9.678 init_scf_loop 11 6.9 0.000 0.000 8.535 8.536 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.692 7.634 prepare_preconditioner 11 7.9 0.000 0.000 6.781 6.799 make_preconditioner 11 8.9 0.000 0.000 6.780 6.799 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.087 6.450 dbcsr_mm_accdrv_process 34862 16.1 5.378 5.806 6.098 6.319 sum_up_and_integrate 110 10.3 0.001 0.002 6.217 6.232 integrate_v_rspace 110 11.3 0.003 0.003 6.191 6.207 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.665 5.675 calculate_rho_elec 110 8.6 0.059 0.059 5.665 5.674 init_scf_run 11 5.9 0.000 0.001 5.467 5.467 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.466 5.466 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.959 5.443 apply_single 110 13.6 0.000 0.000 4.959 5.442 qs_ot_get_p 110 10.4 0.001 0.001 5.220 5.356 make_m2s 4110 13.4 0.049 0.051 4.106 4.509 ot_diis_step 99 11.5 0.011 0.011 4.452 4.453 make_images 4110 14.4 0.398 0.520 3.992 4.395 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.585 4.197 multiply_cannon_sync_h2d 16440 15.4 3.242 3.972 3.242 3.972 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.631 3.634 pw_transfer 1331 11.6 0.066 0.073 3.516 3.525 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.409 3.420 grid_integrate_task_list 110 12.3 3.205 3.387 3.205 3.387 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.266 3.266 density_rs2pw 110 9.6 0.004 0.005 2.903 3.105 fft_wrap_pw1pw2_140 451 13.1 0.578 0.586 2.957 2.971 wfi_extrapolate 11 7.9 0.001 0.001 2.967 2.968 make_images_data 4110 15.4 0.046 0.050 2.323 2.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.762 2.763 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.744 2.756 cp_fm_diag_elpa_base 48 14.0 2.679 2.714 2.742 2.754 hybrid_alltoall_any 4261 16.3 0.110 0.387 2.066 2.728 cp_fm_cholesky_invert 11 10.9 2.658 2.664 2.658 2.664 calculate_dm_sparse 110 9.5 0.001 0.001 2.540 2.563 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.443 2.490 multiply_cannon_metrocomm4 14385 15.4 0.049 0.053 0.892 2.479 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.388 2.448 calculate_first_density_matrix 1 7.0 0.000 0.000 2.409 2.410 fft3d_ps 1111 14.6 1.091 1.104 2.351 2.366 grid_collocate_task_list 110 9.6 2.224 2.350 2.224 2.350 mp_irecv_dv 48980 15.7 0.816 2.342 0.816 2.342 potential_pw2rs 110 12.3 0.011 0.012 2.069 2.074 mp_alltoall_d11v 2046 13.8 1.766 2.019 1.766 2.019 mp_sum_l 6594 12.7 1.351 1.963 1.351 1.963 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.958 1.962 dbcsr_complete_redistribute 325 12.2 0.331 0.365 1.440 1.912 acc_transpose_blocks 16440 15.4 0.077 0.078 1.602 1.812 cp_fm_upper_to_full 70 14.2 1.399 1.768 1.399 1.768 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.637 1.652 cp_fm_cholesky_decompose 22 10.9 1.569 1.589 1.569 1.589 mp_allgather_i34 2055 14.4 0.491 1.547 0.491 1.547 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.478 1.491 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.371 1.456 transfer_rs2pw 451 10.6 0.005 0.006 1.238 1.436 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.981 1.430 multiply_cannon_metrocomm1 16440 15.4 0.029 0.030 0.337 1.354 mp_waitany 17072 13.8 1.119 1.328 1.119 1.328 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.279 1.288 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.061000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=629.818182, yerr=9.123578 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 731.508736E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.028 65.743 65.744 qs_mol_dyn_low 1 2.0 0.003 0.004 65.528 65.538 qs_forces 11 3.9 0.003 0.003 65.449 65.451 qs_energies 11 4.9 0.002 0.003 62.071 62.075 scf_env_do_scf 11 5.9 0.000 0.001 53.740 53.743 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.971 41.972 velocity_verlet 10 3.0 0.011 0.020 37.192 37.195 dbcsr_multiply_generic 2055 12.4 0.114 0.120 30.593 30.789 qs_scf_new_mos 99 7.5 0.001 0.001 27.470 27.576 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.470 27.576 ot_scf_mini 99 9.5 0.002 0.003 25.780 25.894 multiply_cannon 2055 13.4 0.239 0.256 23.540 24.758 multiply_cannon_loop 2055 14.4 1.408 1.463 22.188 22.825 ot_mini 99 10.5 0.001 0.001 14.778 14.918 multiply_cannon_multrec 24660 15.4 4.073 6.771 13.088 14.142 rebuild_ks_matrix 110 8.3 0.000 0.000 12.040 12.154 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.020 12.040 12.153 init_scf_loop 11 6.9 0.000 0.000 11.727 11.728 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.658 10.760 qs_ot_get_derivative 99 11.5 0.001 0.002 10.581 10.701 prepare_preconditioner 11 7.9 0.000 0.000 9.840 9.854 make_preconditioner 11 8.9 0.000 0.000 9.840 9.854 dbcsr_mm_accdrv_process 52304 16.0 7.876 9.264 8.857 9.782 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.084 9.534 sum_up_and_integrate 110 10.3 0.001 0.002 6.224 6.248 integrate_v_rspace 110 11.3 0.003 0.003 6.198 6.220 mp_waitall_1 121746 16.5 4.162 6.143 4.162 6.143 qs_ot_get_p 110 10.4 0.001 0.001 5.895 6.058 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.796 5.807 calculate_rho_elec 110 8.6 0.078 0.081 5.796 5.806 make_m2s 4110 13.4 0.059 0.062 5.402 5.669 init_scf_run 11 5.9 0.000 0.001 5.598 5.598 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.598 5.598 make_images 4110 14.4 0.577 0.696 5.261 5.523 cp_fm_upper_to_full 70 14.2 3.347 4.846 3.347 4.846 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.067 4.172 apply_single 110 13.6 0.000 0.000 4.067 4.172 ot_diis_step 99 11.5 0.011 0.011 4.156 4.156 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.034 4.050 dbcsr_complete_redistribute 325 12.2 0.414 0.456 2.619 3.756 pw_transfer 1331 11.6 0.066 0.075 3.655 3.699 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.548 3.596 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.518 3.583 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.470 3.470 grid_integrate_task_list 110 12.3 3.288 3.458 3.288 3.458 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.341 3.399 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.108 3.224 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.422 3.158 calculate_dm_sparse 110 9.5 0.001 0.001 3.112 3.150 fft_wrap_pw1pw2_140 451 13.1 0.609 0.630 3.049 3.099 density_rs2pw 110 9.6 0.004 0.004 2.918 3.086 wfi_extrapolate 11 7.9 0.001 0.001 2.983 2.983 make_images_data 4110 15.4 0.049 0.053 2.651 2.945 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.922 2.934 cp_fm_diag_elpa_base 48 14.0 2.776 2.829 2.920 2.932 hybrid_alltoall_any 4261 16.3 0.123 0.457 2.286 2.886 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.746 2.839 mp_alltoall_i22 605 13.7 1.655 2.839 1.655 2.839 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.788 2.790 cp_fm_cholesky_invert 11 10.9 2.679 2.688 2.679 2.688 multiply_cannon_sync_h2d 24660 15.4 2.366 2.556 2.366 2.556 calculate_first_density_matrix 1 7.0 0.000 0.001 2.515 2.518 acc_transpose_blocks 24660 15.4 0.114 0.116 2.398 2.497 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.432 2.476 grid_collocate_task_list 110 9.6 2.263 2.465 2.263 2.465 fft3d_ps 1111 14.6 1.085 1.112 2.432 2.460 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.229 2.230 potential_pw2rs 110 12.3 0.012 0.013 2.041 2.054 mp_alltoall_d11v 2046 13.8 1.774 1.984 1.774 1.984 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.809 1.847 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.712 cp_fm_cholesky_decompose 22 10.9 1.652 1.701 1.652 1.701 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.667 1.685 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.625 1.634 mp_sum_l 6594 12.7 0.962 1.617 0.962 1.617 mp_allgather_i34 2055 14.4 0.438 1.529 0.438 1.529 acc_transpose_blocks_sync 73980 16.4 1.391 1.483 1.391 1.483 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.865 1.434 transfer_rs2pw 451 10.6 0.005 0.006 1.176 1.367 mp_irecv_dv 62702 16.1 0.760 1.354 0.760 1.354 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.744000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.000000, yerr=7.804428 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 860.758016E+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 0.081 0.129 56.959 56.967 qs_mol_dyn_low 1 2.0 0.003 0.004 55.939 55.949 qs_forces 11 3.9 0.003 0.003 55.808 55.808 qs_energies 11 4.9 0.002 0.002 52.158 52.160 scf_env_do_scf 11 5.9 0.000 0.001 43.837 43.837 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.013 36.014 velocity_verlet 10 3.0 0.058 0.071 31.663 31.666 dbcsr_multiply_generic 2055 12.4 0.106 0.111 23.609 23.715 qs_scf_new_mos 99 7.5 0.001 0.001 21.433 21.487 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.433 21.486 ot_scf_mini 99 9.5 0.002 0.003 20.171 20.219 multiply_cannon 2055 13.4 0.240 0.248 17.815 19.082 multiply_cannon_loop 2055 14.4 0.603 0.629 16.509 16.730 rebuild_ks_matrix 110 8.3 0.000 0.000 11.661 11.697 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.661 11.697 ot_mini 99 10.5 0.001 0.001 11.054 11.096 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.372 10.403 multiply_cannon_multrec 8220 15.4 3.172 4.532 7.555 8.590 mp_waitall_1 103326 16.6 6.109 7.875 6.109 7.875 init_scf_loop 11 6.9 0.000 0.000 7.776 7.777 qs_ot_get_derivative 99 11.5 0.001 0.001 7.286 7.335 sum_up_and_integrate 110 10.3 0.001 0.002 6.237 6.250 integrate_v_rspace 110 11.3 0.003 0.003 6.211 6.224 prepare_preconditioner 11 7.9 0.000 0.000 6.102 6.106 make_preconditioner 11 8.9 0.000 0.000 6.101 6.105 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.003 6.014 calculate_rho_elec 110 8.6 0.113 0.114 6.002 6.013 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.669 5.737 qs_ot_get_p 110 10.4 0.001 0.001 5.095 5.161 dbcsr_mm_accdrv_process 17442 15.9 3.069 4.122 4.242 5.154 init_scf_run 11 5.9 0.000 0.001 5.149 5.149 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.149 5.149 make_m2s 4110 13.4 0.038 0.039 4.357 4.592 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.151 4.498 make_images 4110 14.4 0.648 0.707 4.228 4.460 pw_transfer 1331 11.6 0.066 0.069 3.889 3.898 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.786 3.817 apply_single 110 13.6 0.000 0.000 3.785 3.816 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.781 3.793 ot_diis_step 99 11.5 0.012 0.012 3.741 3.741 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.658 3.662 grid_integrate_task_list 110 12.3 3.395 3.506 3.395 3.506 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.306 3.307 fft_wrap_pw1pw2_140 451 13.1 0.777 0.789 3.246 3.258 density_rs2pw 110 9.6 0.004 0.004 2.971 3.145 cp_fm_cholesky_invert 11 10.9 2.951 2.954 2.951 2.954 wfi_extrapolate 11 7.9 0.001 0.001 2.798 2.798 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.712 2.720 cp_fm_diag_elpa_base 48 14.0 2.655 2.682 2.711 2.718 hybrid_alltoall_any 4261 16.3 0.200 0.849 2.311 2.697 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.683 2.683 make_images_data 4110 15.4 0.041 0.046 2.309 2.654 calculate_dm_sparse 110 9.5 0.001 0.001 2.492 2.531 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.528 2.529 grid_collocate_task_list 110 9.6 2.369 2.490 2.369 2.490 multiply_cannon_sync_h2d 8220 15.4 2.353 2.477 2.353 2.477 fft3d_ps 1111 14.6 1.132 1.154 2.447 2.461 calculate_first_density_matrix 1 7.0 0.000 0.000 2.252 2.254 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.143 2.156 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.086 2.124 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.025 2.051 potential_pw2rs 110 12.3 0.015 0.015 2.007 2.012 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 1.990 mp_alltoall_d11v 2046 13.8 1.820 1.945 1.820 1.945 cp_fm_cholesky_decompose 22 10.9 1.689 1.717 1.689 1.717 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.620 1.626 qs_env_update_s_mstruct 11 6.9 0.012 0.018 1.509 1.615 mp_allgather_i34 2055 14.4 0.474 1.592 0.474 1.592 dbcsr_complete_redistribute 325 12.2 0.556 0.573 1.496 1.584 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.437 1.449 acc_transpose_blocks 8220 15.4 0.039 0.040 1.362 1.400 transfer_rs2pw 451 10.6 0.005 0.005 1.145 1.313 qs_create_task_list 11 7.9 0.001 0.001 1.214 1.310 generate_qs_task_list 11 8.9 0.373 0.442 1.213 1.310 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.255 1.280 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.469 1.261 mp_waitany 9240 13.8 1.056 1.235 1.056 1.235 mp_irecv_dv 24056 15.7 0.444 1.216 0.444 1.216 jit_kernel_multiply 7 15.5 0.861 1.203 0.861 1.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.967000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=810.090909, yerr=13.714323 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 1.419780E+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 0.025 0.047 87.551 87.555 qs_mol_dyn_low 1 2.0 0.003 0.003 87.194 87.225 qs_forces 11 3.9 0.003 0.003 87.125 87.126 qs_energies 11 4.9 0.024 0.033 83.030 83.032 scf_env_do_scf 11 5.9 0.000 0.001 72.882 72.882 velocity_verlet 10 3.0 0.002 0.002 55.821 55.827 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.605 44.606 dbcsr_multiply_generic 2055 12.4 0.120 0.126 29.961 30.111 init_scf_loop 11 6.9 0.000 0.000 28.204 28.208 qs_scf_new_mos 99 7.5 0.001 0.001 27.341 27.440 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.340 27.439 prepare_preconditioner 11 7.9 0.000 0.000 26.200 26.213 make_preconditioner 11 8.9 0.000 0.000 26.200 26.213 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.572 25.670 ot_scf_mini 99 9.5 0.002 0.002 25.533 25.617 multiply_cannon 2055 13.4 0.332 0.360 22.690 23.347 multiply_cannon_loop 2055 14.4 0.830 0.855 20.830 21.220 cp_fm_upper_to_full 70 14.2 12.657 18.003 12.657 18.003 ot_mini 99 10.5 0.001 0.001 14.468 14.550 rebuild_ks_matrix 110 8.3 0.000 0.001 13.578 13.675 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.578 13.675 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.311 12.398 dbcsr_complete_redistribute 325 12.2 1.024 1.050 7.224 10.277 multiply_cannon_multrec 8220 15.4 4.132 4.320 9.804 9.885 qs_ot_get_derivative 99 11.5 0.001 0.001 9.681 9.768 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.195 9.245 mp_waitall_1 84994 16.7 7.685 8.720 7.685 8.720 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.613 8.640 mp_alltoall_i22 605 13.7 5.252 8.314 5.252 8.314 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.086 7.136 calculate_rho_elec 110 8.6 0.223 0.224 7.085 7.135 sum_up_and_integrate 110 10.3 0.002 0.002 6.704 6.720 integrate_v_rspace 110 11.3 0.004 0.004 6.676 6.692 make_m2s 4110 13.4 0.043 0.044 5.400 5.920 qs_ot_get_p 110 10.4 0.001 0.001 5.727 5.829 init_scf_run 11 5.9 0.000 0.001 5.774 5.774 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.774 5.774 make_images 4110 14.4 0.882 0.938 5.212 5.731 dbcsr_mm_accdrv_process 11614 15.7 3.886 4.106 5.523 5.713 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.878 5.402 apply_single 110 13.6 0.000 0.000 4.878 5.402 cp_fm_cholesky_invert 11 10.9 5.372 5.376 5.372 5.376 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.982 5.305 pw_transfer 1331 11.6 0.075 0.075 4.920 4.925 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.804 4.809 ot_diis_step 99 11.5 0.015 0.016 4.768 4.768 fft_wrap_pw1pw2_140 451 13.1 1.279 1.284 4.193 4.202 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.069 4.075 grid_integrate_task_list 110 12.3 3.673 3.727 3.673 3.727 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.703 3.704 hybrid_alltoall_any 4261 16.3 0.263 0.566 2.847 3.568 density_rs2pw 110 9.6 0.004 0.004 3.537 3.548 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.547 3.547 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.062 3.535 make_images_data 4110 15.4 0.045 0.048 2.857 3.503 wfi_extrapolate 11 7.9 0.001 0.001 3.344 3.344 calculate_dm_sparse 110 9.5 0.001 0.001 3.221 3.248 multiply_cannon_sync_h2d 8220 15.4 3.113 3.135 3.113 3.135 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.953 2.954 cp_fm_diag_elpa_base 48 14.0 2.415 2.606 2.951 2.951 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.909 2.914 fft3d_ps 1111 14.6 1.296 1.307 2.856 2.862 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.681 2.729 grid_collocate_task_list 110 9.6 2.663 2.685 2.663 2.685 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.381 2.414 calculate_first_density_matrix 1 7.0 0.000 0.000 2.312 2.314 qs_env_update_s_mstruct 11 6.9 0.046 0.047 2.215 2.267 potential_pw2rs 110 12.3 0.021 0.021 2.239 2.245 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.100 2.163 mp_alltoall_d11v 2046 13.8 2.065 2.120 2.065 2.120 cp_fm_cholesky_decompose 22 10.9 2.015 2.038 2.015 2.038 qs_create_task_list 11 7.9 0.001 0.001 1.878 1.921 generate_qs_task_list 11 8.9 0.731 0.783 1.878 1.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.865 1.875 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.778 1.830 acc_transpose_blocks 8220 15.4 0.041 0.041 1.737 1.781 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.555000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1264.181818, yerr=57.167725 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.367360E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2529110. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.026 209.093 209.094 qs_mol_dyn_low 1 2.0 0.041 0.078 208.664 208.679 qs_forces 11 3.9 0.020 0.038 208.539 208.577 qs_energies 11 4.9 0.003 0.006 202.912 202.969 scf_env_do_scf 11 5.9 0.001 0.001 185.886 185.890 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 165.499 165.501 dbcsr_multiply_generic 2507 12.6 0.180 0.183 126.388 127.638 qs_scf_new_mos 117 7.6 0.001 0.001 125.828 126.202 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.828 126.201 velocity_verlet 10 3.0 0.001 0.002 125.016 125.017 ot_scf_mini 117 9.6 0.003 0.003 119.115 119.496 multiply_cannon 2507 13.6 0.240 0.247 102.232 104.397 multiply_cannon_loop 2507 14.6 2.407 2.458 100.052 102.219 ot_mini 117 10.6 0.001 0.001 66.780 67.125 multiply_cannon_multrec 60168 15.6 32.024 35.008 41.816 44.033 qs_ot_get_derivative 117 11.6 0.001 0.001 41.371 41.751 rebuild_ks_matrix 128 8.3 0.001 0.001 33.720 34.053 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 33.720 34.052 mp_waitall_1 267128 16.5 29.111 32.306 29.111 32.306 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.266 30.572 qs_ot_get_p 128 10.4 0.001 0.001 29.955 30.376 multiply_cannon_sync_h2d 60168 15.6 26.549 28.757 26.549 28.757 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.694 25.799 apply_single 128 13.6 0.001 0.001 24.694 25.799 ot_diis_step 117 11.6 0.008 0.008 25.160 25.161 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.302 23.375 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.368 20.369 init_scf_loop 11 6.9 0.000 0.001 20.315 20.316 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.677 19.961 multiply_cannon_metrocomm3 60168 15.6 0.119 0.124 16.347 18.708 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.360 17.394 cp_fm_diag_elpa_base 83 14.4 17.285 17.325 17.356 17.391 prepare_preconditioner 11 7.9 0.000 0.000 15.726 15.789 make_preconditioner 11 8.9 0.000 0.000 15.726 15.789 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.959 15.185 make_m2s 5014 13.6 0.105 0.115 13.813 14.153 sum_up_and_integrate 128 10.3 0.002 0.004 14.035 14.057 integrate_v_rspace 128 11.3 0.004 0.004 13.976 14.000 make_images 5014 14.6 0.397 0.416 13.630 13.985 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.280 13.442 calculate_rho_elec 128 8.7 0.045 0.064 13.279 13.441 init_scf_run 11 5.9 0.000 0.001 12.628 12.628 scf_env_initial_rho_setup 11 6.9 0.003 0.004 12.627 12.628 mp_sum_l 7950 12.9 9.078 10.575 9.078 10.575 dbcsr_mm_accdrv_process 124484 16.2 4.728 4.894 9.358 9.894 wfi_extrapolate 11 7.9 0.001 0.001 9.230 9.230 cp_fm_cholesky_invert 11 10.9 8.926 8.933 8.926 8.933 calculate_dm_sparse 128 9.5 0.001 0.001 8.548 8.662 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.286 8.446 multiply_cannon_metrocomm1 60168 15.6 0.094 0.098 6.267 8.288 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.116 8.210 pw_transfer 1547 11.6 0.074 0.093 7.647 7.831 make_images_data 5014 15.6 0.067 0.072 6.722 7.645 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.446 7.633 grid_integrate_task_list 128 12.3 6.992 7.500 6.992 7.500 density_rs2pw 128 9.7 0.006 0.007 6.916 7.425 hybrid_alltoall_any 5200 16.5 0.297 2.275 5.903 7.237 fft_wrap_pw1pw2_140 523 13.2 1.125 1.171 6.512 6.691 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.665 6.676 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.778 5.956 fft3d_ps 1291 14.7 2.193 2.847 5.452 5.785 mp_alltoall_d11v 2415 14.1 4.395 5.721 4.395 5.721 grid_collocate_task_list 128 9.7 4.840 5.224 4.840 5.224 cp_fm_cholesky_decompose 22 10.9 4.641 4.655 4.641 4.655 mp_sum_d 4465 12.1 3.706 4.592 3.706 4.592 potential_pw2rs 128 12.3 0.009 0.010 4.548 4.566 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.094000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.090909, yerr=5.299306 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 839.049216E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4005 58170. MP_Allreduce 11091 960. MP_Sync 86 MP_Alltoall 1955 4875857. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.031 190.179 190.180 qs_mol_dyn_low 1 2.0 0.003 0.004 189.794 189.808 qs_forces 11 3.9 0.004 0.004 189.704 189.706 qs_energies 11 4.9 0.002 0.003 182.925 182.935 scf_env_do_scf 11 5.9 0.001 0.001 166.079 166.089 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.440 132.442 velocity_verlet 10 3.0 0.001 0.002 119.556 119.558 dbcsr_multiply_generic 2485 12.5 0.189 0.196 97.297 98.508 qs_scf_new_mos 116 7.6 0.001 0.001 93.984 94.525 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.983 94.524 ot_scf_mini 116 9.6 0.004 0.004 89.191 89.833 multiply_cannon 2485 13.5 0.503 0.569 76.967 81.488 multiply_cannon_loop 2485 14.5 1.566 1.636 73.496 75.985 ot_mini 116 10.6 0.001 0.001 50.204 50.763 mp_waitall_1 212858 16.6 23.990 39.757 23.990 39.757 multiply_cannon_multrec 29820 15.5 20.920 26.625 31.441 37.641 init_scf_loop 11 6.9 0.000 0.000 33.544 33.546 rebuild_ks_matrix 127 8.3 0.001 0.001 32.265 33.079 qs_ks_build_kohn_sham_matrix 127 9.3 0.034 0.090 32.264 33.078 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.984 29.740 multiply_cannon_metrocomm3 29820 15.5 0.097 0.103 15.525 29.439 prepare_preconditioner 11 7.9 0.000 0.000 29.175 29.259 make_preconditioner 11 8.9 0.000 0.000 29.175 29.258 qs_ot_get_derivative 116 11.6 0.001 0.002 28.375 29.013 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.812 28.385 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.910 23.063 apply_single 127 13.6 0.001 0.001 21.910 23.062 qs_ot_get_p 127 10.4 0.001 0.001 21.035 21.681 ot_diis_step 116 11.6 0.014 0.015 21.651 21.654 multiply_cannon_sync_h2d 29820 15.5 17.914 21.078 17.914 21.078 cp_fm_cholesky_invert 11 10.9 17.001 17.014 17.001 17.014 qs_ot_p2m_diag 82 11.4 0.186 0.214 16.077 16.111 make_m2s 4970 13.5 0.089 0.099 14.340 16.090 make_images 4970 14.5 1.155 1.358 14.130 15.879 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.887 14.888 sum_up_and_integrate 127 10.3 0.002 0.004 13.998 14.026 integrate_v_rspace 127 11.3 0.003 0.004 13.938 13.968 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.383 13.412 calculate_rho_elec 127 8.7 0.086 0.103 13.382 13.412 init_scf_run 11 5.9 0.000 0.001 12.006 12.008 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.006 12.008 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.722 11.753 cp_fm_diag_elpa_base 82 14.4 11.453 11.562 11.715 11.742 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.228 11.696 multiply_cannon_metrocomm4 27335 15.5 0.105 0.116 3.809 10.728 dbcsr_mm_accdrv_process 61726 16.2 5.406 6.097 9.971 10.519 make_images_data 4970 15.5 0.066 0.075 8.422 10.444 mp_irecv_dv 68888 16.3 3.606 10.331 3.606 10.331 hybrid_alltoall_any 5155 16.4 0.349 1.541 7.104 9.905 pw_transfer 1535 11.6 0.084 0.095 8.666 8.730 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.444 8.513 wfi_extrapolate 11 7.9 0.001 0.001 8.455 8.455 density_rs2pw 127 9.7 0.006 0.007 7.093 7.603 fft_wrap_pw1pw2_140 519 13.2 1.203 1.220 7.449 7.537 grid_integrate_task_list 127 12.3 7.097 7.425 7.097 7.425 cp_fm_cholesky_decompose 22 10.9 7.127 7.209 7.127 7.209 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.381 7.185 calculate_dm_sparse 127 9.5 0.001 0.001 6.474 6.617 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.151 6.159 fft3d_ps 1281 14.7 2.815 2.992 6.023 6.073 mp_sum_l 7884 12.9 4.197 6.069 4.197 6.069 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.256 5.453 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.354 5.433 grid_collocate_task_list 127 9.7 4.964 5.352 4.964 5.352 mp_allgather_i34 2485 14.5 1.997 5.111 1.997 5.111 mp_alltoall_d11v 2401 14.1 4.329 4.829 4.329 4.829 potential_pw2rs 127 12.3 0.016 0.018 4.513 4.525 dbcsr_complete_redistribute 393 12.7 0.770 0.892 3.256 4.120 mp_sum_d 4453 12.1 2.639 3.913 2.639 3.913 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.180000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=799.818182, yerr=2.917601 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 947.240960E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58208. MP_Allreduce 11082 999. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.066 177.173 177.189 qs_mol_dyn_low 1 2.0 0.004 0.008 176.523 176.553 qs_forces 11 3.9 0.027 0.099 175.855 175.858 qs_energies 11 4.9 0.003 0.013 169.275 169.309 scf_env_do_scf 11 5.9 0.002 0.012 153.499 153.500 scf_env_do_scf_inner_loop 117 6.6 0.006 0.029 118.032 118.033 velocity_verlet 10 3.0 0.002 0.002 114.010 114.030 dbcsr_multiply_generic 2507 12.6 0.181 0.187 82.462 83.685 qs_scf_new_mos 117 7.6 0.001 0.001 80.789 81.124 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.788 81.123 ot_scf_mini 117 9.6 0.003 0.004 76.534 76.931 multiply_cannon 2507 13.6 0.511 0.528 62.617 67.566 multiply_cannon_loop 2507 14.6 1.132 1.186 59.378 62.194 ot_mini 117 10.6 0.001 0.001 42.835 43.234 init_scf_loop 11 6.9 0.001 0.004 35.352 35.353 mp_waitall_1 170520 16.6 24.714 33.791 24.714 33.791 prepare_preconditioner 11 7.9 0.000 0.000 31.313 31.355 make_preconditioner 11 8.9 0.000 0.002 31.313 31.355 rebuild_ks_matrix 128 8.3 0.001 0.001 30.338 30.763 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.022 30.337 30.762 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.943 30.353 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.337 27.723 multiply_cannon_multrec 20056 15.6 13.098 16.328 22.421 25.725 multiply_cannon_metrocomm3 20056 15.6 0.063 0.066 15.325 24.732 qs_ot_get_derivative 117 11.6 0.002 0.002 23.282 23.675 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.637 20.675 apply_single 128 13.6 0.001 0.001 19.636 20.675 qs_ot_get_p 128 10.4 0.001 0.001 18.975 19.490 ot_diis_step 117 11.6 0.018 0.025 19.441 19.442 make_m2s 5014 13.6 0.079 0.084 14.696 16.187 make_images 5014 14.6 1.145 1.240 14.463 15.951 multiply_cannon_sync_h2d 20056 15.6 13.644 15.253 13.644 15.253 cp_fm_cholesky_invert 11 10.9 14.625 14.635 14.625 14.635 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.618 14.626 sum_up_and_integrate 128 10.3 0.002 0.003 13.960 13.986 integrate_v_rspace 128 11.3 0.003 0.004 13.900 13.923 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.612 13.645 calculate_rho_elec 128 8.7 0.130 0.145 13.611 13.645 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.527 13.537 make_images_data 5014 15.6 0.063 0.072 8.687 10.661 init_scf_run 11 5.9 0.000 0.001 10.565 10.565 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.564 10.565 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.320 10.338 cp_fm_diag_elpa_base 83 14.4 9.895 10.071 10.317 10.334 hybrid_alltoall_any 5200 16.5 0.449 2.052 7.583 9.947 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.203 9.468 multiply_cannon_metrocomm4 17549 15.6 0.067 0.077 3.468 9.179 mp_irecv_dv 50230 16.2 3.339 8.920 3.339 8.920 dbcsr_mm_accdrv_process 41502 16.2 5.651 5.939 8.785 8.908 pw_transfer 1547 11.6 0.085 0.104 8.755 8.865 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.531 8.649 grid_integrate_task_list 128 12.3 7.300 7.932 7.300 7.932 fft_wrap_pw1pw2_140 523 13.2 1.303 1.332 7.572 7.705 wfi_extrapolate 11 7.9 0.001 0.001 7.507 7.507 cp_fm_cholesky_decompose 22 10.9 7.468 7.504 7.468 7.504 cp_fm_upper_to_full 105 14.8 5.796 7.309 5.796 7.309 density_rs2pw 128 9.7 0.006 0.006 6.901 7.301 dbcsr_complete_redistribute 395 12.7 1.168 1.200 4.655 6.425 fft3d_ps 1291 14.7 2.763 2.994 5.904 5.995 calculate_dm_sparse 128 9.5 0.001 0.001 5.881 5.974 grid_collocate_task_list 128 9.7 5.163 5.634 5.163 5.634 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.487 5.492 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.699 5.400 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.481 5.246 mp_alltoall_d11v 2415 14.1 4.470 5.039 4.470 5.039 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.575 4.696 mp_sum_l 7950 12.9 3.344 4.675 3.344 4.675 mp_allgather_i34 2507 14.6 1.731 4.586 1.731 4.586 potential_pw2rs 128 12.3 0.020 0.022 4.356 4.365 transfer_fm_to_dbcsr 11 9.9 0.019 0.023 2.350 4.080 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.927 3.950 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.892 3.917 mp_alltoall_i22 716 14.1 1.988 3.890 1.988 3.890 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.505 3.545 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.189000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=894.636364, yerr=8.070966 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/18/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 4.353788E+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 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 1.138565E+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 665379241840 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 0.013 0.034 192.071 192.072 qs_mol_dyn_low 1 2.0 0.005 0.032 191.503 191.517 qs_forces 11 3.9 0.033 0.034 191.384 191.393 qs_energies 11 4.9 0.002 0.004 184.195 184.206 scf_env_do_scf 11 5.9 0.001 0.001 167.366 167.380 velocity_verlet 10 3.0 0.002 0.002 126.711 126.714 scf_env_do_scf_inner_loop 117 6.6 0.009 0.019 120.351 120.352 qs_scf_new_mos 117 7.6 0.001 0.001 83.725 84.077 qs_scf_loop_do_ot 117 8.6 0.001 0.001 83.725 84.076 dbcsr_multiply_generic 2507 12.6 0.189 0.196 81.148 81.908 ot_scf_mini 117 9.6 0.003 0.003 79.139 79.509 multiply_cannon 2507 13.6 0.554 0.591 56.202 58.753 multiply_cannon_loop 2507 14.6 1.822 1.892 52.315 54.151 init_scf_loop 11 6.9 0.000 0.000 46.887 46.888 ot_mini 117 10.6 0.001 0.001 43.516 43.883 prepare_preconditioner 11 7.9 0.000 0.000 42.770 42.803 make_preconditioner 11 8.9 0.000 0.000 42.770 42.803 make_full_inverse_cholesky 11 9.9 0.011 0.021 36.429 41.383 multiply_cannon_multrec 30084 15.6 13.391 19.335 26.254 31.857 rebuild_ks_matrix 128 8.3 0.001 0.001 29.456 29.772 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 29.456 29.771 mp_waitall_1 147882 16.7 17.770 28.301 17.770 28.301 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.576 26.858 qs_ot_get_derivative 117 11.6 0.002 0.002 23.722 24.089 qs_ot_get_p 128 10.4 0.001 0.001 21.657 22.049 make_m2s 5014 13.6 0.096 0.101 20.428 21.541 make_images 5014 14.6 1.940 2.273 20.118 21.231 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.198 19.819 apply_single 128 13.6 0.001 0.001 19.198 19.819 ot_diis_step 117 11.6 0.017 0.018 19.674 19.675 qs_ot_p2m_diag 83 11.4 0.343 0.390 17.338 17.392 cp_fm_upper_to_full 105 14.8 11.422 16.789 11.422 16.789 cp_fm_cholesky_invert 11 10.9 16.544 16.553 16.544 16.553 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.906 15.907 multiply_cannon_metrocomm3 30084 15.6 0.050 0.053 6.818 15.334 sum_up_and_integrate 128 10.3 0.002 0.003 14.155 14.181 integrate_v_rspace 128 11.3 0.003 0.005 14.095 14.123 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.986 14.020 calculate_rho_elec 128 8.7 0.172 0.188 13.986 14.020 dbcsr_mm_accdrv_process 62264 16.2 8.473 9.240 12.430 12.914 dbcsr_complete_redistribute 395 12.7 1.497 1.624 9.168 12.895 make_images_data 5014 15.6 0.066 0.073 10.979 12.791 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.545 12.555 cp_fm_diag_elpa_base 83 14.4 11.574 11.893 12.537 12.548 hybrid_alltoall_any 5200 16.5 0.530 2.203 9.862 11.999 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.734 11.444 multiply_cannon_sync_h2d 30084 15.6 10.412 11.165 10.412 11.165 init_scf_run 11 5.9 0.000 0.001 10.850 10.852 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.850 10.851 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.998 10.266 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.319 9.957 mp_alltoall_i22 716 14.1 5.598 9.359 5.598 9.359 pw_transfer 1547 11.6 0.085 0.101 9.153 9.238 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.927 9.019 fft_wrap_pw1pw2_140 523 13.2 1.441 1.475 7.911 8.013 grid_integrate_task_list 128 12.3 7.523 7.860 7.523 7.860 cp_fm_cholesky_decompose 22 10.9 7.735 7.826 7.735 7.826 wfi_extrapolate 11 7.9 0.001 0.001 7.764 7.764 multiply_cannon_metrocomm4 25070 15.6 0.084 0.094 2.895 7.559 mp_irecv_dv 76098 16.2 2.738 7.279 2.738 7.279 density_rs2pw 128 9.7 0.006 0.006 6.947 7.150 calculate_dm_sparse 128 9.5 0.001 0.001 6.300 6.367 fft3d_ps 1291 14.7 2.852 2.917 6.108 6.179 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.485 5.527 grid_collocate_task_list 128 9.7 5.290 5.506 5.290 5.506 mp_alltoall_d11v 2415 14.1 5.155 5.449 5.155 5.449 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.547 4.645 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.390 4.511 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.469 4.470 potential_pw2rs 128 12.3 0.023 0.024 4.360 4.374 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.293 4.345 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.072000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1074.363636, yerr=15.047034 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 5.910926E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1979136 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.2 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 1.518428E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243360 MPI messages size (bytes): total size 1.342108E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.514910E+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 115584 60599304192 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592540656 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9028 51. MP_Alltoall 9736 793528. MP_ISend 40516 2095952. MP_IRecv 40516 2095058. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 57652. MP_Allreduce 11179 1163. MP_Sync 88 MP_Alltoall 1724 18848050. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.030 174.361 174.361 qs_mol_dyn_low 1 2.0 0.003 0.004 173.972 173.985 qs_forces 11 3.9 0.004 0.004 173.655 173.657 qs_energies 11 4.9 0.002 0.002 166.201 166.208 scf_env_do_scf 11 5.9 0.001 0.001 148.870 148.883 velocity_verlet 10 3.0 0.002 0.002 114.195 114.213 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 112.915 112.916 qs_scf_new_mos 118 7.6 0.001 0.001 75.574 75.698 qs_scf_loop_do_ot 118 8.6 0.001 0.001 75.574 75.697 dbcsr_multiply_generic 2535 12.6 0.184 0.194 73.610 74.052 ot_scf_mini 118 9.6 0.003 0.004 71.091 71.209 multiply_cannon 2535 13.6 0.568 0.586 54.251 57.728 multiply_cannon_loop 2535 14.6 0.817 0.867 51.145 52.124 ot_mini 118 10.6 0.001 0.001 38.503 38.621 init_scf_loop 11 6.9 0.000 0.000 35.800 35.801 mp_waitall_1 127164 16.7 25.961 33.123 25.961 33.123 prepare_preconditioner 11 7.9 0.000 0.000 31.916 31.955 make_preconditioner 11 8.9 0.000 0.000 31.916 31.955 make_full_inverse_cholesky 11 9.9 0.015 0.027 29.778 30.039 rebuild_ks_matrix 129 8.3 0.001 0.001 29.451 29.568 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.450 29.567 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.864 26.970 multiply_cannon_multrec 10140 15.6 10.387 15.069 17.962 23.115 multiply_cannon_metrocomm3 10140 15.6 0.026 0.027 13.355 21.382 qs_ot_get_derivative 118 11.6 0.001 0.002 21.091 21.203 qs_ot_get_p 129 10.4 0.001 0.001 19.555 19.682 cp_fm_cholesky_invert 11 10.9 18.263 18.270 18.263 18.270 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.421 17.585 apply_single 129 13.6 0.001 0.001 17.420 17.584 ot_diis_step 118 11.6 0.020 0.021 17.336 17.337 make_m2s 5070 13.6 0.067 0.070 15.331 16.251 make_images 5070 14.6 2.175 2.606 15.022 15.947 qs_ot_p2m_diag 84 11.4 0.502 0.507 15.574 15.590 sum_up_and_integrate 129 10.3 0.002 0.002 14.311 14.359 cp_dbcsr_syevd 84 12.4 0.005 0.006 14.356 14.356 integrate_v_rspace 129 11.3 0.004 0.004 14.251 14.300 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.254 14.290 calculate_rho_elec 129 8.7 0.257 0.268 14.253 14.289 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.334 11.346 cp_fm_diag_elpa_base 84 14.4 11.089 11.172 11.329 11.342 multiply_cannon_sync_h2d 10140 15.6 10.714 11.254 10.714 11.254 init_scf_run 11 5.9 0.000 0.001 10.483 10.483 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.482 10.483 make_images_data 5070 15.6 0.056 0.064 8.889 10.200 hybrid_alltoall_any 5257 16.5 0.848 3.807 8.627 10.138 pw_transfer 1559 11.6 0.086 0.096 9.490 9.518 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.266 9.302 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.398 8.482 grid_integrate_task_list 129 12.3 7.788 8.242 7.788 8.242 fft_wrap_pw1pw2_140 527 13.2 1.821 1.857 8.175 8.218 cp_fm_cholesky_decompose 22 10.9 7.932 8.028 7.932 8.028 dbcsr_mm_accdrv_process 20958 16.1 3.311 4.520 7.229 7.907 multiply_cannon_metrocomm1 10140 15.6 0.030 0.031 4.425 7.701 wfi_extrapolate 11 7.9 0.001 0.001 7.478 7.478 density_rs2pw 129 9.7 0.006 0.006 6.865 7.199 calculate_dm_sparse 129 9.5 0.001 0.001 6.144 6.242 fft3d_ps 1301 14.7 2.789 2.859 5.963 6.008 multiply_cannon_metrocomm4 7605 15.6 0.027 0.030 1.886 5.993 mp_irecv_dv 29150 15.9 1.846 5.896 1.846 5.896 grid_collocate_task_list 129 9.7 5.616 5.896 5.616 5.896 dbcsr_complete_redistribute 397 12.7 2.110 2.166 5.353 5.699 mp_alltoall_d11v 2429 14.1 4.879 5.579 4.879 5.579 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.247 5.248 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.205 5.224 mp_allgather_i34 2535 14.6 1.280 4.929 1.280 4.929 potential_pw2rs 129 12.3 0.026 0.027 4.364 4.373 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.076 4.130 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.593 3.902 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.682 3.773 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.718 3.762 copy_fm_to_dbcsr 210 11.7 0.001 0.002 3.456 3.761 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.537 3.660 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.499 3.508 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.361000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1432.909091, yerr=26.441890 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1399806074880 0.0% 0.0% 100.0% flops 32 x 32 x 32 1917702897664 0.0% 0.0% 100.0% flops 22 x 9 x 32 1943685697536 0.0% 0.0% 100.0% flops 9 x 22 x 32 1949313282048 0.0% 0.0% 100.0% flops 22 x 22 x 32 2694948675584 0.0% 0.0% 100.0% flops 32 x 32 x 9 4338990710784 0.0% 0.0% 100.0% flops 32 x 32 x 22 5303210868736 0.0% 0.0% 100.0% flops 9 x 32 x 32 5347334946816 0.0% 0.0% 100.0% flops 22 x 32 x 32 6535631601664 0.0% 0.0% 100.0% flops 9 x 32 x 9 11360521838592 0.0% 0.0% 100.0% flops 22 x 32 x 9 14909203279872 0.0% 0.0% 100.0% flops 9 x 32 x 22 14909203279872 0.0% 0.0% 100.0% flops 22 x 32 x 22 19481731219456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.091284E+12 0.0% 0.0% 100.0% flops max/rank 11.518198E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6655257696 0.0% 0.0% 100.0% number of processed stacks 1933776 0.0% 0.0% 100.0% average stack size 0.0 0.0 3441.6 marketing flops 142.449033E+12 ------------------------------------------------------------------------------- # multiplications 2469 max memory usage/rank 3.185193E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 98760 MPI messages size (bytes): total size 1.118850E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.328979E+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 44568 34603008000 4194304 < size <= 16777216 43616 373376942080 16777216 < size 9960 710867104896 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4018 58907. MP_Allreduce 11122 1503. MP_Sync 87 MP_Alltoall 1688 36934197. MP_SendRecv 1764 218624. MP_ISendRecv 1764 218624. MP_Wait 9654 MP_ISend 6312 1080635. MP_IRecv 6312 1080635. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.084 285.330 285.336 qs_mol_dyn_low 1 2.0 0.003 0.004 284.748 284.778 qs_forces 11 3.9 0.005 0.005 284.651 284.653 qs_energies 11 4.9 0.002 0.002 275.851 275.861 scf_env_do_scf 11 5.9 0.001 0.001 253.337 253.349 velocity_verlet 10 3.0 0.002 0.002 206.059 206.067 scf_env_do_scf_inner_loop 115 6.6 0.004 0.008 130.582 130.585 init_scf_loop 11 6.9 0.000 0.000 122.479 122.483 prepare_preconditioner 11 7.9 0.000 0.000 117.657 117.677 make_preconditioner 11 8.9 0.000 0.000 117.657 117.677 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.315 114.827 qs_scf_new_mos 115 7.6 0.001 0.001 88.118 88.182 qs_scf_loop_do_ot 115 8.6 0.001 0.001 88.118 88.181 ot_scf_mini 115 9.6 0.004 0.004 83.350 83.355 dbcsr_multiply_generic 2469 12.5 0.210 0.222 80.414 80.841 cp_fm_upper_to_full 105 14.8 52.247 74.582 52.247 74.582 multiply_cannon 2469 13.5 0.674 0.725 57.789 59.405 multiply_cannon_loop 2469 14.5 1.029 1.053 53.823 54.996 ot_mini 115 10.6 0.001 0.001 43.103 43.111 dbcsr_complete_redistribute 395 12.7 3.998 4.085 29.311 41.834 copy_fm_to_dbcsr 209 11.7 0.001 0.001 25.796 38.244 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.299 35.558 mp_alltoall_i22 712 14.1 21.053 33.612 21.053 33.612 rebuild_ks_matrix 126 8.3 0.001 0.001 33.318 33.332 qs_ks_build_kohn_sham_matrix 126 9.3 0.027 0.028 33.318 33.331 cp_fm_cholesky_invert 11 10.9 33.046 33.052 33.046 33.052 mp_waitall_1 102102 16.8 27.271 31.706 27.271 31.706 qs_ks_update_qs_env 126 7.6 0.001 0.001 30.868 30.893 qs_ot_get_p 126 10.4 0.001 0.001 25.395 25.427 qs_ot_get_derivative 115 11.6 0.002 0.002 24.147 24.153 qs_ot_p2m_diag 83 11.4 0.879 0.884 21.426 21.455 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.638 19.641 make_m2s 4938 13.5 0.074 0.077 18.164 19.628 multiply_cannon_metrocomm3 9876 15.5 0.025 0.026 18.361 19.441 make_images 4938 14.5 3.012 3.203 17.691 19.157 ot_diis_step 115 11.6 0.021 0.021 18.932 18.933 apply_preconditioner_dbcsr 126 12.6 0.000 0.000 18.312 18.390 apply_single 126 13.6 0.001 0.001 18.311 18.390 multiply_cannon_multrec 9876 15.5 10.124 11.905 17.787 17.871 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.457 16.458 cp_fm_diag_elpa_base 83 14.4 12.078 13.693 16.454 16.454 qs_rho_update_rho_low 126 7.7 0.001 0.001 16.160 16.175 calculate_rho_elec 126 8.7 0.472 0.473 16.160 16.174 sum_up_and_integrate 126 10.3 0.002 0.002 15.744 15.835 integrate_v_rspace 126 11.3 0.004 0.004 15.682 15.774 multiply_cannon_sync_h2d 9876 15.5 14.083 14.112 14.083 14.112 hybrid_alltoall_any 5124 16.4 1.293 3.007 10.508 12.810 make_images_data 4938 15.5 0.064 0.070 10.206 12.374 init_scf_run 11 5.9 0.000 0.001 12.162 12.163 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.162 12.163 pw_transfer 1523 11.6 0.093 0.094 11.107 11.112 fft_wrap_pw1pw2 1271 12.7 0.011 0.011 10.872 10.877 fft_wrap_pw1pw2_140 515 13.2 3.009 3.082 9.708 9.713 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.685 9.688 dbcsr_mm_accdrv_process 20442 16.0 4.260 6.058 7.417 9.269 wfi_extrapolate 11 7.9 0.001 0.001 9.049 9.050 cp_fm_cholesky_decompose 22 10.9 8.833 8.853 8.833 8.853 grid_integrate_task_list 126 12.3 8.438 8.623 8.438 8.623 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.160 8.160 density_rs2pw 126 9.7 0.005 0.005 7.318 7.370 mp_alltoall_d11v 2399 14.1 6.856 6.976 6.856 6.976 calculate_dm_sparse 126 9.5 0.001 0.001 6.663 6.741 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.423 6.514 grid_collocate_task_list 126 9.7 6.319 6.391 6.319 6.391 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.174 6.295 fft3d_ps 1271 14.7 2.806 2.812 6.183 6.232 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=285.336000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2878.000000, yerr=155.169116 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 1.260007E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.040 84.819 84.820 qs_energies 1 2.0 0.000 0.000 84.353 84.360 ls_scf 1 3.0 0.000 0.000 83.451 83.458 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.433 72.648 multiply_cannon 111 7.7 0.018 0.021 55.790 56.846 multiply_cannon_loop 111 8.7 0.226 0.240 52.365 53.718 ls_scf_main 1 4.0 0.000 0.000 52.193 52.194 density_matrix_trs4 2 5.0 0.002 0.003 46.687 46.759 ls_scf_init_scf 1 4.0 0.000 0.000 28.219 28.221 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.096 27.147 mp_waitall_1 11031 10.9 22.499 25.481 22.499 25.481 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.944 24.963 multiply_cannon_multrec 2664 9.7 8.105 8.852 15.462 17.161 multiply_cannon_sync_h2d 2664 9.7 13.490 15.546 13.490 15.546 make_m2s 222 7.7 0.009 0.011 13.018 13.608 make_images 222 8.7 0.098 0.107 12.996 13.589 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.699 12.201 make_images_data 222 9.7 0.004 0.005 7.609 8.158 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.522 8.063 dbcsr_mm_accdrv_process 4760 10.4 0.583 0.697 6.974 7.924 hybrid_alltoall_any 227 10.6 0.215 1.842 6.507 7.765 dbcsr_mm_accdrv_process_sort 4760 11.4 6.193 7.073 6.193 7.073 calculate_norms 4752 9.8 5.484 6.115 5.484 6.115 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.003 5.094 mp_sum_l 887 5.1 3.089 4.699 3.089 4.699 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.050 3.601 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.345 3.596 mp_irecv_dv 6231 10.9 2.033 3.573 2.033 3.573 make_images_sizes 222 9.7 0.000 0.000 0.705 3.565 mp_alltoall_i44 222 10.7 0.705 3.565 0.705 3.565 arnoldi_extremal 4 6.8 0.000 0.000 3.237 3.266 arnoldi_normal_ev 4 7.8 0.001 0.002 3.237 3.266 build_subspace 16 8.4 0.009 0.012 3.146 3.148 ls_scf_post 1 4.0 0.000 0.000 3.039 3.045 ls_scf_store_result 1 5.0 0.000 0.000 2.862 2.898 dbcsr_special_finalize 555 9.7 0.005 0.006 2.352 2.749 dbcsr_merge_single_wm 555 10.7 0.462 0.593 2.343 2.741 make_images_pack 222 9.7 2.206 2.618 2.208 2.620 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.328 2.577 dbcsr_sort_data 658 11.4 2.138 2.478 2.138 2.478 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.466 2.068 2.467 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.284 2.367 buffer_matrices_ensure_size 222 8.7 1.757 2.042 1.757 2.042 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.757 1.759 rebuild_ks_matrix 3 7.3 0.000 0.000 1.748 1.749 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.748 1.749 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.820000, 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/1e070e574e92b071248faedeb93e25aa28b92159_performance_tests/22/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 5.588524E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 368848 0.0% 0.0% 100.0% average stack size 0.0 0.0 26119.8 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.175455E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.044 89.720 89.722 qs_energies 1 2.0 0.000 0.000 89.192 89.196 ls_scf 1 3.0 0.000 0.000 87.839 87.843 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.966 74.325 multiply_cannon 111 7.7 0.032 0.056 52.724 56.607 ls_scf_main 1 4.0 0.000 0.000 54.223 54.227 multiply_cannon_loop 111 8.7 0.136 0.148 49.890 52.728 density_matrix_trs4 2 5.0 0.002 0.003 48.588 48.784 ls_scf_init_scf 1 4.0 0.000 0.000 29.901 29.902 mp_waitall_1 9105 10.9 20.639 29.132 20.639 29.132 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.686 28.782 multiply_cannon_multrec 1332 9.7 13.315 17.470 22.571 27.836 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.280 26.290 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.583 19.667 make_m2s 222 7.7 0.006 0.007 14.904 15.489 make_images 222 8.7 1.366 1.693 14.873 15.460 dbcsr_mm_accdrv_process 4041 10.4 0.350 0.507 8.850 10.410 dbcsr_mm_accdrv_process_sort 4041 11.4 8.369 9.875 8.369 9.875 make_images_data 222 9.7 0.004 0.005 8.612 9.529 hybrid_alltoall_any 227 10.6 0.545 2.604 8.004 9.440 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.195 7.772 mp_irecv_dv 3311 11.0 3.175 7.717 3.175 7.717 mp_sum_l 887 5.1 4.869 7.664 4.869 7.664 calculate_norms 2376 9.8 6.074 6.813 6.074 6.813 multiply_cannon_sync_h2d 1332 9.7 4.876 6.517 4.876 6.517 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.692 6.169 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.890 5.078 arnoldi_extremal 4 6.8 0.000 0.000 4.630 4.650 arnoldi_normal_ev 4 7.8 0.001 0.005 4.630 4.650 build_subspace 16 8.4 0.014 0.021 4.375 4.378 ls_scf_post 1 4.0 0.000 0.000 3.716 3.719 ls_scf_store_result 1 5.0 0.000 0.000 3.400 3.541 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.124 3.353 dbcsr_matrix_vector_mult_local 304 10.0 2.740 3.217 2.742 3.219 mp_allgather_i34 111 8.7 0.817 3.014 0.817 3.014 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.595 2.674 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.094 2.488 dbcsr_data_new 4174 10.1 2.114 2.416 2.114 2.416 make_images_pack 222 9.7 1.819 2.117 1.821 2.119 dbcsr_sort_data 436 11.2 1.832 2.067 1.832 2.067 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.873 1.875 rebuild_ks_matrix 3 7.3 0.000 0.000 1.860 1.862 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.860 1.862 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.722000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 2.902999E+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 0.024 0.045 91.990 91.992 qs_energies 1 2.0 0.000 0.000 91.472 91.475 ls_scf 1 3.0 0.000 0.000 90.064 90.068 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.825 75.097 ls_scf_main 1 4.0 0.000 0.000 56.281 56.285 multiply_cannon 111 7.7 0.032 0.063 51.906 55.992 multiply_cannon_loop 111 8.7 0.117 0.131 49.108 52.760 density_matrix_trs4 2 5.0 0.002 0.003 50.464 50.601 mp_waitall_1 7281 11.0 23.508 32.793 23.508 32.793 ls_scf_init_scf 1 4.0 0.000 0.000 30.132 30.135 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.939 29.015 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.604 26.614 multiply_cannon_multrec 888 9.7 12.636 15.168 21.189 24.536 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.991 22.373 make_m2s 222 7.7 0.006 0.007 16.387 17.196 make_images 222 8.7 1.576 1.841 16.350 17.157 make_images_data 222 9.7 0.004 0.004 9.567 10.654 hybrid_alltoall_any 227 10.6 0.641 2.936 9.066 10.288 dbcsr_mm_accdrv_process 3754 10.4 0.328 0.495 8.072 9.308 dbcsr_mm_accdrv_process_sort 3754 11.4 7.639 8.814 7.639 8.814 mp_sum_l 887 5.1 4.844 8.035 4.844 8.035 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.444 7.287 mp_irecv_dv 2335 11.1 2.428 7.232 2.428 7.232 multiply_cannon_sync_h2d 888 9.7 6.080 7.183 6.080 7.183 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.596 7.000 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.717 6.188 arnoldi_extremal 4 6.8 0.000 0.000 5.072 5.085 arnoldi_normal_ev 4 7.8 0.001 0.005 5.072 5.085 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.659 4.903 build_subspace 16 8.4 0.014 0.020 4.769 4.775 calculate_norms 1584 9.8 4.343 4.710 4.343 4.710 mp_allgather_i34 111 8.7 0.921 3.828 0.921 3.828 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.431 3.769 ls_scf_post 1 4.0 0.000 0.000 3.650 3.654 dbcsr_matrix_vector_mult_local 304 10.0 3.021 3.603 3.023 3.605 ls_scf_store_result 1 5.0 0.000 0.000 3.398 3.472 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.837 2.927 dbcsr_data_new 4116 9.9 2.111 2.453 2.111 2.453 dbcsr_sort_data 325 11.1 1.914 2.146 1.914 2.146 make_images_sizes 222 9.7 0.000 0.000 0.961 2.015 mp_alltoall_i44 222 10.7 0.961 2.015 0.961 2.015 dbcsr_finalize 304 7.8 0.026 0.032 1.604 1.913 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.882 1.884 make_images_pack 222 9.7 1.620 1.868 1.623 1.870 rebuild_ks_matrix 3 7.3 0.000 0.000 1.864 1.865 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.864 1.865 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.992000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2214.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 3.393270E+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 0.029 0.047 96.541 96.543 qs_energies 1 2.0 0.000 0.000 95.846 95.851 ls_scf 1 3.0 0.000 0.000 94.192 94.196 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.062 78.328 ls_scf_main 1 4.0 0.000 0.000 58.450 58.451 multiply_cannon 111 7.7 0.044 0.121 51.249 55.868 density_matrix_trs4 2 5.0 0.002 0.003 52.370 52.479 multiply_cannon_loop 111 8.7 0.153 0.168 46.215 49.422 ls_scf_init_scf 1 4.0 0.000 0.000 32.537 32.539 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.321 31.402 mp_waitall_1 6369 11.0 22.242 28.895 22.242 28.895 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.738 28.755 multiply_cannon_multrec 1332 9.7 14.200 17.546 22.086 25.363 make_m2s 222 7.7 0.006 0.008 21.066 22.497 make_images 222 8.7 3.134 3.604 21.016 22.449 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 8.864 17.052 make_images_data 222 9.7 0.004 0.004 11.740 13.366 hybrid_alltoall_any 227 10.6 0.795 3.775 11.055 12.809 dbcsr_mm_accdrv_process 3641 10.4 0.315 0.484 7.524 9.042 dbcsr_mm_accdrv_process_sort 3641 11.4 7.088 8.546 7.088 8.546 mp_sum_l 887 5.1 4.158 7.455 4.158 7.455 multiply_cannon_sync_h2d 1332 9.7 5.423 6.198 5.423 6.198 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.092 6.111 mp_irecv_dv 3229 10.9 2.067 6.030 2.067 6.030 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.196 5.772 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.466 5.539 arnoldi_extremal 4 6.8 0.000 0.000 5.160 5.175 arnoldi_normal_ev 4 7.8 0.001 0.005 5.160 5.174 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.664 4.842 build_subspace 16 8.4 0.014 0.020 4.832 4.839 calculate_norms 2376 9.8 4.185 4.544 4.185 4.544 mp_allgather_i34 111 8.7 2.144 4.488 2.144 4.488 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.575 3.864 dbcsr_matrix_vector_mult_local 304 10.0 3.195 3.691 3.197 3.693 dbcsr_sort_data 658 11.4 3.072 3.396 3.072 3.396 ls_scf_post 1 4.0 0.000 0.000 3.205 3.209 dbcsr_special_finalize 555 9.7 0.006 0.007 2.817 3.148 dbcsr_merge_single_wm 555 10.7 0.536 0.651 2.808 3.140 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.987 3.022 ls_scf_store_result 1 5.0 0.000 0.000 2.957 3.010 dbcsr_data_release 10477 10.7 1.579 2.409 1.579 2.409 dbcsr_finalize 304 7.8 0.049 0.061 1.799 1.965 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.543000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2794.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 4.727308E+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 0.085 0.092 91.411 91.427 qs_energies 1 2.0 0.000 0.000 90.639 90.641 ls_scf 1 3.0 0.000 0.000 88.703 88.706 dbcsr_multiply_generic 111 6.7 0.018 0.019 70.297 70.489 ls_scf_main 1 4.0 0.000 0.000 56.045 56.045 multiply_cannon 111 7.7 0.105 0.172 52.079 55.648 multiply_cannon_loop 111 8.7 0.088 0.093 49.532 50.697 density_matrix_trs4 2 5.0 0.002 0.003 49.138 49.193 ls_scf_init_scf 1 4.0 0.000 0.000 29.246 29.247 mp_waitall_1 5436 11.0 23.990 28.573 23.990 28.573 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.007 28.045 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.916 25.928 multiply_cannon_multrec 444 9.7 13.718 16.377 20.788 22.862 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.303 15.279 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.192 14.754 make_m2s 222 7.7 0.005 0.005 13.579 14.484 make_images 222 8.7 2.034 2.474 13.512 14.414 hybrid_alltoall_any 227 10.6 0.800 3.832 8.084 9.726 make_images_data 222 9.7 0.003 0.004 8.308 9.593 multiply_cannon_sync_h2d 444 9.7 6.741 8.394 6.741 8.394 dbcsr_mm_accdrv_process 3003 10.4 0.352 0.403 6.753 7.873 dbcsr_mm_accdrv_process_sort 3003 11.4 6.389 7.474 6.389 7.474 arnoldi_extremal 4 6.8 0.000 0.000 5.845 5.859 arnoldi_normal_ev 4 7.8 0.001 0.004 5.845 5.858 build_subspace 16 8.4 0.015 0.020 5.433 5.443 mp_sum_l 887 5.1 2.629 4.662 2.629 4.662 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.432 4.590 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.173 4.377 dbcsr_matrix_vector_mult_local 304 10.0 3.703 4.170 3.705 4.173 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.550 3.991 mp_irecv_dv 1241 11.2 1.536 3.964 1.536 3.964 calculate_norms 792 9.8 3.615 3.747 3.615 3.747 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.858 3.695 mp_allgather_i34 111 8.7 1.106 3.577 1.106 3.577 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.475 3.523 ls_scf_post 1 4.0 0.000 0.000 3.413 3.415 make_images_sizes 222 9.7 0.000 0.000 0.890 3.347 mp_alltoall_i44 222 10.7 0.890 3.346 0.890 3.346 ls_scf_store_result 1 5.0 0.000 0.000 3.192 3.220 dbcsr_finalize 304 7.8 0.062 0.077 2.196 2.293 dbcsr_data_new 4608 9.7 1.790 2.250 1.790 2.250 dbcsr_merge_all 275 8.9 0.479 0.523 2.055 2.138 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.007 2.008 rebuild_ks_matrix 3 7.3 0.000 0.000 1.975 1.976 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.975 1.976 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.920 1.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.427000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3756.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 8.827216E+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 0.079 0.124 104.951 104.974 qs_energies 1 2.0 0.000 0.000 103.610 103.612 ls_scf 1 3.0 0.000 0.000 100.655 100.657 dbcsr_multiply_generic 111 6.7 0.024 0.027 74.379 74.512 ls_scf_main 1 4.0 0.000 0.000 63.249 63.249 density_matrix_trs4 2 5.0 0.002 0.003 54.283 54.336 multiply_cannon 111 7.7 0.124 0.203 48.269 50.331 multiply_cannon_loop 111 8.7 0.098 0.100 45.279 45.836 ls_scf_init_scf 1 4.0 0.000 0.000 33.614 33.614 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.101 32.126 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.389 29.400 mp_waitall_1 4527 11.1 21.453 25.244 21.453 25.244 make_m2s 222 7.7 0.005 0.005 22.284 23.394 make_images 222 8.7 3.563 3.861 22.176 23.285 multiply_cannon_multrec 444 9.7 17.761 18.368 22.392 22.986 hybrid_alltoall_any 227 10.6 1.652 3.619 12.557 15.308 make_images_data 222 9.7 0.003 0.004 12.718 14.854 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.151 10.395 multiply_cannon_sync_h2d 444 9.7 8.790 8.845 8.790 8.845 arnoldi_extremal 4 6.8 0.000 0.000 7.418 7.431 arnoldi_normal_ev 4 7.8 0.002 0.009 7.418 7.431 build_subspace 16 8.4 0.026 0.036 6.870 6.880 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.494 5.668 dbcsr_matrix_vector_mult_local 304 10.0 5.057 5.395 5.059 5.398 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.087 5.173 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.890 5.141 dbcsr_mm_accdrv_process 1814 10.4 0.313 0.356 4.441 4.575 dbcsr_mm_accdrv_process_sort 1814 11.4 4.105 4.246 4.105 4.246 ls_scf_post 1 4.0 0.000 0.000 3.792 3.795 mp_allgather_i34 111 8.7 1.119 3.534 1.119 3.534 make_images_sizes 222 9.7 0.000 0.000 1.455 3.534 mp_alltoall_i44 222 10.7 1.455 3.534 1.455 3.534 ls_scf_store_result 1 5.0 0.000 0.000 3.495 3.530 calculate_norms 792 9.8 3.233 3.274 3.233 3.274 dbcsr_finalize 304 7.8 0.082 0.089 3.071 3.175 dbcsr_merge_all 275 8.9 0.883 0.919 2.857 2.954 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.923 2.923 dbcsr_complete_redistribute 5 7.6 1.428 1.471 2.736 2.853 matrix_ls_to_qs 2 6.0 0.000 0.000 2.398 2.517 dbcsr_sort_data 325 11.1 2.436 2.497 2.436 2.497 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.401 2.403 rebuild_ks_matrix 3 7.3 0.000 0.000 2.335 2.337 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.335 2.337 dbcsr_data_new 6591 9.6 1.890 2.328 1.890 2.328 dbcsr_new_transposed 4 7.5 0.241 0.249 2.259 2.267 dbcsr_frobenius_norm 74 6.6 2.055 2.140 2.201 2.234 dbcsr_add_d 103 6.2 0.000 0.000 2.123 2.206 dbcsr_add_anytype 103 7.2 0.858 0.890 2.123 2.205 dbcsr_data_release 12724 10.6 1.973 2.176 1.973 2.176 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=104.974000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7040.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1e070e574e92b071248faedeb93e25aa28b92159_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 592.896000E+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 4806292. 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 0.015 0.043 239.379 239.380 qs_mol_dyn_low 1 2.0 0.004 0.030 238.400 238.422 qs_forces 5 3.8 0.004 0.005 238.292 238.294 qs_energies 5 4.8 0.002 0.004 235.226 235.244 scf_env_do_scf 5 5.8 0.000 0.001 220.452 220.456 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 192.978 192.980 qs_scf_new_mos 105 7.6 0.000 0.001 150.984 151.183 qs_scf_loop_do_ot 105 8.6 0.001 0.001 150.984 151.183 ot_scf_mini 105 9.6 0.003 0.003 140.997 141.151 dbcsr_multiply_generic 1445 12.2 0.127 0.136 134.221 134.653 multiply_cannon 1445 13.2 0.276 0.291 114.570 116.655 multiply_cannon_loop 1445 14.2 2.863 3.019 112.706 114.011 velocity_verlet 4 3.0 0.006 0.023 108.432 108.433 ot_mini 105 10.6 0.001 0.001 60.652 60.768 qs_ot_get_p 112 10.4 0.001 0.001 50.270 50.530 multiply_cannon_multrec 69360 15.2 29.784 34.730 39.720 44.546 mp_waitall_1 488190 16.1 35.269 41.979 35.269 41.979 qs_ot_p2m_diag 40 11.0 0.020 0.030 38.983 39.085 qs_ot_get_derivative 55 11.6 0.001 0.001 38.795 38.917 cp_dbcsr_syevd 40 12.0 0.002 0.002 35.601 35.602 multiply_cannon_sync_h2d 69360 15.2 28.970 33.252 28.970 33.252 multiply_cannon_metrocomm3 69360 15.2 0.202 0.213 25.781 33.204 cp_fm_syevd 40 13.0 0.000 0.001 30.259 30.391 rebuild_ks_matrix 110 8.4 0.000 0.000 29.832 30.013 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.016 29.832 30.013 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.434 27.598 init_scf_loop 7 6.6 0.000 0.000 27.428 27.429 cp_fm_redistribute_end 40 14.0 12.708 25.359 12.714 25.361 cp_fm_syevd_base 40 14.0 12.638 25.294 12.638 25.294 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.137 23.348 apply_single 62 13.6 0.000 0.000 23.137 23.348 prepare_preconditioner 7 7.6 0.000 0.000 22.513 22.543 make_preconditioner 7 8.6 0.000 0.000 22.513 22.543 ot_new_cg_direction 55 11.6 0.001 0.001 21.128 21.129 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.953 18.401 calculate_rho_elec 110 8.6 0.030 0.032 17.953 18.401 make_full_inverse_cholesky 7 9.6 0.000 0.000 15.159 15.221 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.784 14.967 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.887 13.984 mp_sum_l 4764 12.2 12.270 13.043 12.270 13.043 pw_transfer 1645 12.4 0.079 0.099 12.466 12.705 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.328 12.572 density_rs2pw 110 9.6 0.005 0.007 12.037 12.564 init_scf_run 5 5.8 0.000 0.000 12.087 12.088 scf_env_initial_rho_setup 5 6.8 0.001 0.002 12.087 12.088 calculate_dm_sparse 110 9.5 0.000 0.001 11.625 11.845 fft_wrap_pw1pw2_240 915 15.0 1.129 1.224 10.902 11.147 qs_vxc_create 110 10.4 0.002 0.004 10.930 10.977 dbcsr_mm_accdrv_process 154766 15.8 6.231 6.406 9.804 10.594 cp_fm_cholesky_invert 7 10.6 10.545 10.556 10.545 10.556 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.442 10.507 check_diag 80 13.5 8.683 8.936 9.745 9.878 fft3d_pb 915 16.0 2.378 2.661 9.140 9.397 transfer_rs2pw 445 10.6 0.007 0.008 8.512 9.092 sum_up_and_integrate 60 10.3 0.001 0.002 8.794 8.805 integrate_v_rspace 60 11.3 0.001 0.002 8.777 8.789 acc_transpose_blocks 69360 15.2 0.356 0.371 7.594 8.213 xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.607 7.883 multiply_cannon_metrocomm1 69360 15.2 0.096 0.103 4.668 7.640 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.617 7.635 make_m2s 2890 13.2 0.079 0.088 6.913 7.542 make_images 2890 14.2 0.241 0.261 6.805 7.436 xc_vxc_pw_create 60 11.3 0.039 0.049 7.323 7.370 calculate_first_density_matrix 1 7.0 0.000 0.002 7.185 7.202 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.129 7.183 make_full_single_inverse 7 9.6 0.001 0.001 7.025 7.056 xc_pw_derive 510 13.4 0.005 0.006 6.632 6.715 mp_alltoall_z22v 2340 17.7 6.224 6.502 6.224 6.502 acc_transpose_blocks_kernels 69360 16.2 0.848 0.895 4.810 5.330 mp_waitany 7680 13.5 4.499 5.112 4.499 5.112 potential_pw2rs 60 12.3 0.003 0.003 4.953 4.977 multiply_cannon_metrocomm4 67915 15.2 0.184 0.200 2.024 4.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=239.380000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 1e070e574e92b071248faedeb93e25aa28b92159 Summary: empty Status: OK