=== 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: 5e5e632f13ad4e19c3cbd0edda3e878201ae6b85 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/01 job id: 45499212 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/02 job id: 45499213 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/03 job id: 45499214 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/04 job id: 45499216 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/05 job id: 45499217 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/06 job id: 45499218 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/07 job id: 45499220 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/08 job id: 45499221 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/09 job id: 45499222 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/10 job id: 45499223 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/11 job id: 45499224 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/12 job id: 45499225 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/13 job id: 45499226 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/14 job id: 45499227 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/15 job id: 45499228 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/16 job id: 45499229 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/17 job id: 45499230 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/18 job id: 45499231 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/19 job id: 45499232 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/20 job id: 45499233 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/21 job id: 45499236 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/22 job id: 45499238 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/23 job id: 45499239 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/24 job id: 45499240 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/25 job id: 45499242 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/26 job id: 45499243 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/27 job id: 45499244 --- 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/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.038 136.604 136.605 farming_run 1 2.0 136.113 136.114 136.563 136.566 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.461932E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.029 116.363 116.364 qs_energies 1 2.0 0.000 0.000 116.137 116.138 mp2_main 1 3.0 0.000 0.001 113.807 113.809 mp2_gpw_main 1 4.0 0.019 0.026 112.752 112.753 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.800 93.898 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.428 55.523 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.167 41.729 46.676 get_2c_integrals 1 6.0 0.000 0.000 37.204 38.201 integrate_v_rspace 273 8.0 0.439 0.451 25.102 29.757 pw_transfer 6555 10.6 0.372 0.384 27.354 27.877 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.004 26.281 grid_integrate_task_list 273 9.0 20.919 26.026 20.919 26.026 fft_wrap_pw1pw2_100 2178 12.4 1.203 1.437 23.520 23.815 compute_2c_integrals 1 7.0 0.002 0.003 19.761 19.762 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.882 19.417 mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.431 18.880 19.416 rpa_ri_compute_en 1 5.0 0.005 0.008 18.841 18.933 cp_fm_cholesky_decompose 12 8.2 17.408 18.416 17.408 18.416 cholesky_decomp 1 7.0 0.000 0.000 16.295 17.311 fft3d_s 5443 13.4 16.109 16.265 16.132 16.289 ao_to_mo_and_store_B_mult_1 272 7.0 10.867 15.593 10.867 15.593 calculate_wavefunction 272 8.0 5.469 5.548 12.556 13.209 rpa_num_int 1 6.0 0.001 0.016 10.535 10.535 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.497 10.525 calc_mat_Q 8 8.0 0.000 0.000 9.358 9.453 contract_S_to_Q 8 9.0 0.000 0.000 8.781 8.871 calc_potential_gpw 544 9.5 0.005 0.005 8.198 8.712 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.208 8.567 parallel_gemm_fm 14 9.1 0.000 0.000 8.376 8.452 parallel_gemm_fm_cosma 14 10.1 8.376 8.452 8.376 8.452 potential_pw2rs 545 10.0 0.108 0.110 7.728 8.347 create_integ_mat 1 6.0 0.022 0.027 8.106 8.106 collocate_single_gaussian 272 10.0 0.040 0.041 7.479 7.755 array2fm 1 7.0 0.000 0.000 6.792 7.127 pw_scatter_s 2720 13.7 4.406 4.567 4.406 4.567 pw_gather_s 2722 13.2 3.870 4.270 3.870 4.270 array2fm_buffer_send 1 8.0 3.010 3.168 3.010 3.168 mp_sync 25 8.8 1.013 2.505 1.013 2.505 pw_poisson_solve 545 10.5 1.111 1.137 2.168 2.415 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.751219, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.039 395.552 395.554 farming_run 1 2.0 394.865 394.873 395.502 395.505 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.228780E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 30028005. 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 0.010 0.031 209.055 209.056 qs_energies 1 2.0 0.004 0.033 208.846 208.853 scf_env_do_scf 1 3.0 0.000 0.000 105.929 105.930 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.055 105.062 rebuild_ks_matrix 4 6.0 0.000 0.000 105.054 105.061 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.063 105.054 105.061 hfx_ks_matrix 4 8.0 0.001 0.001 104.665 104.670 integrate_four_center 4 9.0 0.144 0.455 104.664 104.669 mp2_main 1 3.0 0.002 0.025 102.619 102.630 mp2_gpw_main 1 4.0 0.037 0.096 101.702 101.713 integrate_four_center_main 4 10.0 0.072 0.563 96.599 99.035 integrate_four_center_bin 267 11.0 96.527 99.017 96.527 99.017 init_scf_loop 1 4.0 0.000 0.000 91.638 91.638 mp2_ri_gpw_compute_in 1 5.0 0.067 0.106 74.978 75.977 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.030 54.533 55.531 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.155 42.263 47.319 integrate_v_rspace 95 8.0 0.397 0.572 28.637 33.488 pw_transfer 2240 10.6 0.144 0.165 29.963 30.353 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.962 29.386 grid_integrate_task_list 95 9.0 23.920 28.978 23.920 28.978 mp2_ri_gpw_compute_en 1 5.0 0.056 0.066 26.497 28.348 ao_to_mo_and_store_B_mult_1 91 7.0 10.589 27.474 10.589 27.474 fft_wrap_pw1pw2_100 730 12.4 1.290 1.431 26.662 27.155 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.850 1.900 24.848 24.858 get_2c_integrals 1 6.0 0.003 0.023 20.348 20.380 compute_2c_integrals 1 7.0 0.003 0.004 19.327 19.336 compute_2c_integrals_loop_lm 1 8.0 0.002 0.009 18.917 19.198 mp2_eri_2c_integrate_gpw 1 9.0 1.731 1.848 18.915 19.198 fft3d_s 1823 13.4 18.459 18.890 18.472 18.903 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.290 14.291 calculate_wavefunction 91 8.0 2.027 2.070 9.750 9.956 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.583 8.748 9.278 potential_pw2rs 186 10.0 0.034 0.036 8.642 9.232 local_gemm 172 8.0 8.192 8.700 8.192 8.700 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.275 8.632 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.517 7.865 8.263 collocate_single_gaussian 91 10.0 0.019 0.072 7.910 8.148 calc_potential_gpw 182 9.5 0.002 0.002 7.947 8.113 mp2_ri_gpw_compute_en_ener 172 7.0 6.340 6.421 6.340 6.421 mp_sendrecv_dm3 2068 8.0 5.894 6.289 5.894 6.289 pw_gather_s 912 13.2 4.894 5.334 4.894 5.334 mp_sync 37 10.5 2.740 5.147 2.740 5.147 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.704345, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1515.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.547136E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 588782. 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 0.029 53.773 53.775 qs_mol_dyn_low 1 2.0 0.003 0.003 53.519 53.527 qs_forces 11 3.9 0.002 0.003 53.342 53.343 qs_energies 11 4.9 0.001 0.001 51.876 51.889 scf_env_do_scf 11 5.9 0.000 0.001 45.811 45.812 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.699 43.699 qs_scf_new_mos 108 7.5 0.000 0.001 33.539 33.806 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.539 33.806 dbcsr_multiply_generic 2286 12.5 0.097 0.100 33.259 33.690 ot_scf_mini 108 9.5 0.002 0.002 31.880 32.062 multiply_cannon 2286 13.5 0.189 0.199 26.096 27.771 multiply_cannon_loop 2286 14.5 1.472 1.561 25.404 27.110 velocity_verlet 10 3.0 0.001 0.001 26.082 26.084 ot_mini 108 10.5 0.001 0.001 19.225 19.471 qs_ot_get_derivative 108 11.5 0.001 0.001 16.249 16.430 mp_waitall_1 245248 16.5 8.477 14.926 8.477 14.926 multiply_cannon_metrocomm3 54864 15.5 0.068 0.074 6.077 13.100 multiply_cannon_multrec 54864 15.5 4.260 6.568 7.622 11.096 qs_ot_get_p 119 10.4 0.001 0.001 8.130 8.392 rebuild_ks_matrix 119 8.3 0.000 0.000 7.929 8.063 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.928 8.063 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.991 7.113 mp_sum_l 7207 12.9 5.214 6.983 5.214 6.983 multiply_cannon_sync_h2d 54864 15.5 5.941 6.732 5.941 6.732 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.484 5.964 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.346 5.451 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.337 5.367 init_scf_run 11 5.9 0.000 0.001 4.858 4.858 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.858 4.858 dbcsr_mm_accdrv_process 76910 16.1 1.138 1.830 3.283 4.628 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.601 4.601 sum_up_and_integrate 119 10.3 0.012 0.014 4.564 4.572 integrate_v_rspace 119 11.3 0.002 0.003 4.552 4.559 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.392 4.393 cp_fm_redistribute_end 50 14.0 2.241 4.365 2.249 4.369 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.219 4.332 calculate_rho_elec 119 8.7 0.012 0.017 4.218 4.332 cp_fm_diag_elpa_base 50 14.0 2.113 4.251 2.118 4.261 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.916 3.124 apply_single 119 13.6 0.000 0.000 2.916 3.123 calculate_dm_sparse 119 9.5 0.000 0.001 2.918 3.052 multiply_cannon_metrocomm1 54864 15.5 0.052 0.057 1.736 2.858 rs_pw_transfer 974 11.9 0.011 0.013 2.714 2.823 jit_kernel_multiply 13 15.8 2.085 2.723 2.085 2.723 ot_diis_step 108 11.5 0.006 0.006 2.717 2.718 calculate_first_density_matrix 1 7.0 0.000 0.000 2.655 2.660 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.440 2.442 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.344 2.414 acc_transpose_blocks 54864 15.5 0.228 0.251 1.844 2.365 density_rs2pw 119 9.7 0.004 0.004 2.195 2.322 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.138 2.188 grid_integrate_task_list 119 12.3 2.052 2.172 2.052 2.172 wfi_extrapolate 11 7.9 0.001 0.001 2.143 2.143 init_scf_loop 11 6.9 0.000 0.000 2.093 2.093 potential_pw2rs 119 12.3 0.004 0.004 1.882 1.893 mp_sum_d 4135 12.0 1.295 1.870 1.295 1.870 pw_transfer 1439 11.6 0.052 0.057 1.755 1.827 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.680 1.754 make_m2s 4572 13.5 0.053 0.055 1.633 1.678 make_images 4572 14.5 0.133 0.139 1.552 1.596 mp_alltoall_d11v 2130 13.8 1.332 1.534 1.332 1.534 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.418 1.454 mp_waitany 12084 13.8 1.241 1.438 1.241 1.438 fft3d_ps 1201 14.6 0.374 0.481 1.324 1.393 fft_wrap_pw1pw2_140 487 13.2 0.183 0.199 1.302 1.374 grid_collocate_task_list 119 9.7 1.289 1.360 1.289 1.360 acc_transpose_blocks_kernels 54864 16.5 0.249 0.390 0.875 1.206 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.731 1.102 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.775000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.363636, yerr=0.881396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.817216E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1636731. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.036 39.872 39.873 qs_mol_dyn_low 1 2.0 0.003 0.006 39.565 39.573 qs_forces 11 3.9 0.003 0.008 39.502 39.503 qs_energies 11 4.9 0.002 0.008 37.793 37.796 scf_env_do_scf 11 5.9 0.001 0.001 32.413 32.413 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.859 29.860 dbcsr_multiply_generic 2286 12.5 0.100 0.102 21.623 21.977 qs_scf_new_mos 108 7.5 0.001 0.001 20.333 20.574 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.333 20.574 ot_scf_mini 108 9.5 0.003 0.003 19.427 19.596 velocity_verlet 10 3.0 0.001 0.001 18.654 18.655 multiply_cannon 2286 13.5 0.207 0.215 16.495 18.028 multiply_cannon_loop 2286 14.5 0.892 0.966 15.361 16.760 ot_mini 108 10.5 0.001 0.001 11.885 12.115 mp_waitall_1 200699 16.5 5.832 11.050 5.832 11.050 multiply_cannon_metrocomm3 27432 15.5 0.067 0.071 4.199 9.612 qs_ot_get_derivative 108 11.5 0.001 0.001 9.416 9.587 multiply_cannon_multrec 27432 15.5 1.980 4.509 5.872 8.699 rebuild_ks_matrix 119 8.3 0.000 0.000 7.354 7.498 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.353 7.498 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.506 6.640 dbcsr_mm_accdrv_process 47894 16.0 3.054 5.395 3.822 5.683 qs_ot_get_p 119 10.4 0.001 0.001 4.634 4.862 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.624 4.502 sum_up_and_integrate 119 10.3 0.024 0.027 4.330 4.336 integrate_v_rspace 119 11.3 0.002 0.003 4.306 4.314 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.080 4.186 apply_single 119 13.6 0.000 0.000 3.080 4.185 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.050 4.109 calculate_rho_elec 119 8.7 0.021 0.024 4.049 4.108 init_scf_run 11 5.9 0.000 0.001 4.108 4.108 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.107 4.108 mp_sum_l 7207 12.9 2.128 4.090 2.128 4.090 rs_pw_transfer 974 11.9 0.010 0.011 2.902 3.390 qs_ot_p2m_diag 50 11.0 0.009 0.012 3.139 3.157 density_rs2pw 119 9.7 0.004 0.004 2.366 2.851 multiply_cannon_sync_h2d 27432 15.5 2.194 2.818 2.194 2.818 make_m2s 4572 13.5 0.052 0.054 2.560 2.781 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.699 2.700 make_images 4572 14.5 0.200 0.237 2.473 2.693 calculate_first_density_matrix 1 7.0 0.000 0.002 2.534 2.537 init_scf_loop 11 6.9 0.001 0.004 2.531 2.531 ot_diis_step 108 11.5 0.011 0.011 2.419 2.420 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.335 2.336 cp_fm_redistribute_end 50 14.0 1.183 2.294 1.187 2.298 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.176 2.265 cp_fm_diag_elpa_base 50 14.0 1.077 2.185 1.106 2.227 calculate_dm_sparse 119 9.5 0.000 0.001 2.110 2.187 pw_transfer 1439 11.6 0.065 0.069 2.041 2.070 potential_pw2rs 119 12.3 0.006 0.006 2.043 2.056 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.046 2.048 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.949 1.981 grid_integrate_task_list 119 12.3 1.832 1.927 1.832 1.927 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.830 1.868 jit_kernel_multiply 9 16.0 0.715 1.763 0.715 1.763 acc_transpose_blocks 27432 15.5 0.108 0.113 1.295 1.648 prepare_preconditioner 11 7.9 0.000 0.000 1.590 1.615 make_preconditioner 11 8.9 0.000 0.001 1.590 1.615 make_images_data 4572 15.5 0.044 0.051 1.153 1.567 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.491 1.546 fft_wrap_pw1pw2_140 487 13.2 0.203 0.212 1.509 1.541 fft3d_ps 1201 14.6 0.521 0.579 1.499 1.527 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.014 1.517 wfi_extrapolate 11 7.9 0.001 0.001 1.505 1.505 grid_collocate_task_list 119 9.7 1.226 1.369 1.226 1.369 mp_alltoall_d11v 2130 13.8 1.259 1.360 1.259 1.360 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.315 1.323 mp_allgather_i34 2286 14.5 0.578 1.322 0.578 1.322 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.184 1.232 mp_waitany 5720 13.7 0.575 1.101 0.575 1.101 mp_sum_d 4135 12.0 0.624 1.070 0.624 1.070 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.146 0.597 1.068 acc_transpose_blocks_kernels 27432 16.5 0.181 0.272 0.765 1.040 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.987 0.988 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.910 0.923 make_images_sizes 4572 15.5 0.005 0.005 0.597 0.854 mp_alltoall_i44 4572 16.5 0.593 0.850 0.593 0.850 mp_alltoall_z22v 1201 16.6 0.754 0.833 0.754 0.833 rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.609 0.783 0.831 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.873000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.363636, yerr=1.226431 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 526.901248E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 1607886. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.060 33.394 33.396 qs_mol_dyn_low 1 2.0 0.003 0.003 33.110 33.119 qs_forces 11 3.9 0.004 0.009 33.042 33.043 qs_energies 11 4.9 0.002 0.004 31.443 31.447 scf_env_do_scf 11 5.9 0.001 0.002 26.591 26.591 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 23.925 23.926 dbcsr_multiply_generic 2286 12.5 0.094 0.100 16.775 16.881 velocity_verlet 10 3.0 0.001 0.001 15.773 15.775 qs_scf_new_mos 108 7.5 0.001 0.001 15.451 15.474 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.451 15.474 ot_scf_mini 108 9.5 0.002 0.003 14.718 14.739 multiply_cannon 2286 13.5 0.196 0.204 13.199 14.080 multiply_cannon_loop 2286 14.5 0.631 0.660 12.372 13.295 ot_mini 108 10.5 0.001 0.001 9.010 9.028 qs_ot_get_derivative 108 11.5 0.001 0.001 7.486 7.509 multiply_cannon_multrec 18288 15.5 1.920 2.924 6.801 7.174 rebuild_ks_matrix 119 8.3 0.000 0.000 6.555 6.569 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.554 6.569 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.798 5.813 dbcsr_mm_accdrv_process 38222 16.0 4.173 5.465 4.796 5.621 sum_up_and_integrate 119 10.3 0.031 0.032 4.111 4.117 integrate_v_rspace 119 11.3 0.003 0.003 4.080 4.090 mp_waitall_1 158411 16.6 2.836 3.953 2.836 3.953 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.633 3.643 calculate_rho_elec 119 8.7 0.031 0.032 3.633 3.642 init_scf_run 11 5.9 0.000 0.001 3.633 3.633 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.632 3.633 qs_ot_get_p 119 10.4 0.001 0.001 3.482 3.515 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.787 3.505 rs_pw_transfer 974 11.9 0.009 0.010 2.472 2.732 init_scf_loop 11 6.9 0.001 0.003 2.647 2.648 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.152 2.490 apply_single 119 13.6 0.000 0.000 2.151 2.490 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.468 2.409 density_rs2pw 119 9.7 0.004 0.006 2.125 2.374 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.353 2.362 calculate_first_density_matrix 1 7.0 0.001 0.003 2.351 2.352 cp_dbcsr_syevd 50 12.0 0.003 0.005 2.078 2.078 pw_transfer 1439 11.6 0.066 0.070 2.035 2.049 make_m2s 4572 13.5 0.044 0.045 1.888 2.023 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.941 1.958 make_images 4572 14.5 0.190 0.202 1.804 1.938 jit_kernel_multiply 10 16.2 0.571 1.918 0.571 1.918 calculate_dm_sparse 119 9.5 0.000 0.001 1.888 1.897 grid_integrate_task_list 119 12.3 1.801 1.879 1.801 1.879 potential_pw2rs 119 12.3 0.007 0.008 1.862 1.870 prepare_preconditioner 11 7.9 0.000 0.000 1.820 1.822 make_preconditioner 11 8.9 0.000 0.001 1.820 1.822 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.785 1.794 cp_fm_diag_elpa_base 50 14.0 1.758 1.770 1.781 1.791 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.669 1.755 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.726 1.728 mp_sum_l 7207 12.9 1.304 1.692 1.304 1.692 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.625 1.635 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.562 1.570 fft_wrap_pw1pw2_140 487 13.2 0.255 0.264 1.511 1.525 multiply_cannon_sync_h2d 18288 15.5 1.368 1.510 1.368 1.510 ot_diis_step 108 11.5 0.011 0.011 1.495 1.495 fft3d_ps 1201 14.6 0.534 0.552 1.425 1.445 grid_collocate_task_list 119 9.7 1.213 1.364 1.213 1.364 acc_transpose_blocks 18288 15.5 0.075 0.077 1.268 1.294 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.248 1.255 wfi_extrapolate 11 7.9 0.001 0.001 1.218 1.218 make_images_data 4572 15.5 0.044 0.048 0.853 1.013 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.983 0.984 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.917 0.943 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.734 0.929 mp_alltoall_d11v 2130 13.8 0.732 0.848 0.732 0.848 acc_transpose_blocks_kernels 18288 16.5 0.210 0.218 0.829 0.843 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.828 0.829 mp_alltoall_z22v 1201 16.6 0.729 0.817 0.729 0.817 mp_waitany 9880 13.7 0.547 0.809 0.547 0.809 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.123 0.529 0.785 cp_fm_cholesky_invert 11 10.9 0.771 0.775 0.771 0.775 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.650 0.736 mp_allgather_i34 2286 14.5 0.289 0.674 0.289 0.674 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.396000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=498.636364, yerr=3.599816 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.249088E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.099 36.274 36.274 qs_mol_dyn_low 1 2.0 0.003 0.005 35.949 35.972 qs_forces 11 3.9 0.002 0.004 35.882 35.883 qs_energies 11 4.9 0.001 0.006 34.156 34.163 scf_env_do_scf 11 5.9 0.001 0.002 28.783 28.784 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 25.264 25.264 dbcsr_multiply_generic 2286 12.5 0.097 0.101 18.529 18.647 velocity_verlet 10 3.0 0.001 0.002 18.073 18.075 qs_scf_new_mos 108 7.5 0.001 0.001 16.615 16.669 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.614 16.668 ot_scf_mini 108 9.5 0.002 0.003 15.675 15.723 multiply_cannon 2286 13.5 0.230 0.283 14.823 15.250 multiply_cannon_loop 2286 14.5 0.933 0.963 13.859 14.144 ot_mini 108 10.5 0.001 0.002 9.421 9.485 multiply_cannon_multrec 27432 15.5 2.348 3.040 8.724 9.061 qs_ot_get_derivative 108 11.5 0.001 0.002 7.593 7.645 dbcsr_mm_accdrv_process 47916 15.9 5.281 7.049 6.282 7.477 rebuild_ks_matrix 119 8.3 0.000 0.000 6.678 6.737 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.677 6.737 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.940 5.990 init_scf_run 11 5.9 0.000 0.001 3.984 3.984 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.983 3.984 sum_up_and_integrate 119 10.3 0.035 0.040 3.905 3.913 integrate_v_rspace 119 11.3 0.003 0.003 3.869 3.876 qs_ot_get_p 119 10.4 0.001 0.001 3.629 3.706 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.662 3.694 calculate_rho_elec 119 8.7 0.040 0.047 3.661 3.692 init_scf_loop 11 6.9 0.001 0.003 3.497 3.497 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.813 3.231 prepare_preconditioner 11 7.9 0.000 0.000 2.622 2.630 make_preconditioner 11 8.9 0.000 0.001 2.622 2.630 calculate_first_density_matrix 1 7.0 0.000 0.002 2.584 2.585 mp_waitall_1 137007 16.6 1.950 2.558 1.950 2.558 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.227 2.557 rs_pw_transfer 974 11.9 0.009 0.010 2.172 2.371 make_m2s 4572 13.5 0.054 0.056 2.240 2.363 qs_ot_p2m_diag 50 11.0 0.016 0.024 2.310 2.319 density_rs2pw 119 9.7 0.004 0.005 2.067 2.260 make_images 4572 14.5 0.272 0.332 2.133 2.254 calculate_dm_sparse 119 9.5 0.000 0.001 2.179 2.245 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.068 2.202 apply_single 119 13.6 0.000 0.000 2.067 2.202 pw_transfer 1439 11.6 0.065 0.070 2.084 2.126 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.991 2.038 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.988 1.989 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.981 1.981 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.940 1.968 jit_kernel_multiply 10 15.8 0.939 1.947 0.939 1.947 grid_integrate_task_list 119 12.3 1.830 1.895 1.830 1.895 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.798 1.816 ot_diis_step 108 11.5 0.013 0.015 1.788 1.789 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.712 1.722 cp_fm_diag_elpa_base 50 14.0 1.676 1.694 1.709 1.719 acc_transpose_blocks 27432 15.5 0.112 0.115 1.651 1.682 fft_wrap_pw1pw2_140 487 13.2 0.291 0.307 1.620 1.670 potential_pw2rs 119 12.3 0.009 0.010 1.657 1.664 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.818 1.462 fft3d_ps 1201 14.6 0.558 0.609 1.426 1.456 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.359 1.372 mp_sum_l 7207 12.9 1.101 1.363 1.101 1.363 wfi_extrapolate 11 7.9 0.001 0.002 1.344 1.344 grid_collocate_task_list 119 9.7 1.221 1.342 1.221 1.342 cp_fm_upper_to_full 72 14.2 0.825 1.175 0.825 1.175 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.127 1.141 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.126 1.127 dbcsr_complete_redistribute 329 12.2 0.118 0.147 0.797 1.068 multiply_cannon_sync_h2d 27432 15.5 0.999 1.066 0.999 1.066 acc_transpose_blocks_kernels 27432 16.5 0.268 0.275 1.026 1.052 make_images_data 4572 15.5 0.045 0.049 0.871 0.996 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.759 0.920 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.871 mp_alltoall_d11v 2130 13.8 0.750 0.862 0.750 0.862 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.585 0.847 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.830 0.835 cp_fm_cholesky_invert 11 10.9 0.796 0.799 0.796 0.799 mp_alltoall_z22v 1201 16.6 0.751 0.787 0.751 0.787 jit_kernel_transpose 5 15.6 0.758 0.778 0.758 0.778 mp_alltoall_i22 627 13.8 0.443 0.734 0.443 0.734 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.274000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.454545, yerr=4.812175 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 608.395264E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 27.917 27.919 qs_mol_dyn_low 1 2.0 0.003 0.003 27.740 27.747 qs_forces 11 3.9 0.002 0.003 27.621 27.622 qs_energies 11 4.9 0.001 0.001 25.906 25.908 scf_env_do_scf 11 5.9 0.000 0.001 21.291 21.291 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 18.748 18.749 velocity_verlet 10 3.0 0.001 0.001 14.404 14.410 dbcsr_multiply_generic 2286 12.5 0.090 0.095 11.999 12.078 qs_scf_new_mos 108 7.5 0.001 0.001 10.737 10.760 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.736 10.759 ot_scf_mini 108 9.5 0.002 0.002 10.070 10.099 multiply_cannon 2286 13.5 0.228 0.234 9.508 9.967 multiply_cannon_loop 2286 14.5 0.329 0.340 8.613 8.818 rebuild_ks_matrix 119 8.3 0.000 0.000 6.034 6.058 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.034 6.058 multiply_cannon_multrec 9144 15.5 1.586 1.914 5.765 6.042 ot_mini 108 10.5 0.001 0.001 5.621 5.655 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.379 5.401 qs_ot_get_derivative 108 11.5 0.001 0.001 4.350 4.378 dbcsr_mm_accdrv_process 12550 15.8 3.306 4.092 4.077 4.152 sum_up_and_integrate 119 10.3 0.038 0.042 3.715 3.720 integrate_v_rspace 119 11.3 0.003 0.003 3.677 3.683 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.522 3.528 calculate_rho_elec 119 8.7 0.060 0.061 3.521 3.527 init_scf_run 11 5.9 0.000 0.001 3.193 3.194 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.193 3.193 qs_ot_get_p 119 10.4 0.001 0.001 2.680 2.722 init_scf_loop 11 6.9 0.000 0.000 2.522 2.523 pw_transfer 1439 11.6 0.066 0.069 2.078 2.088 calculate_first_density_matrix 1 7.0 0.000 0.000 2.059 2.060 density_rs2pw 119 9.7 0.004 0.004 1.879 2.020 mp_waitall_1 115863 16.7 1.481 2.005 1.481 2.005 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.984 1.997 grid_integrate_task_list 119 12.3 1.847 1.916 1.847 1.916 rs_pw_transfer 974 11.9 0.008 0.008 1.748 1.885 make_m2s 4572 13.5 0.034 0.036 1.717 1.883 make_images 4572 14.5 0.267 0.299 1.628 1.793 prepare_preconditioner 11 7.9 0.000 0.000 1.763 1.767 make_preconditioner 11 8.9 0.000 0.000 1.763 1.767 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.763 1.766 calculate_dm_sparse 119 9.5 0.000 0.000 1.720 1.737 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.650 1.680 fft_wrap_pw1pw2_140 487 13.2 0.366 0.375 1.622 1.634 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.564 1.565 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.482 1.503 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.498 1.499 potential_pw2rs 119 12.3 0.010 0.011 1.451 1.454 grid_collocate_task_list 119 9.7 1.270 1.390 1.270 1.390 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.349 1.355 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.322 1.330 cp_fm_diag_elpa_base 50 14.0 1.295 1.312 1.320 1.329 fft3d_ps 1201 14.6 0.560 0.572 1.314 1.326 jit_kernel_multiply 7 15.7 0.733 1.282 0.733 1.282 ot_diis_step 108 11.5 0.013 0.013 1.259 1.260 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.218 1.219 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.139 1.163 apply_single 119 13.6 0.000 0.000 1.139 1.163 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.138 1.152 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.145 1.151 wfi_extrapolate 11 7.9 0.001 0.001 1.086 1.086 make_images_data 4572 15.5 0.038 0.042 0.804 1.013 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.735 0.995 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.919 acc_transpose_blocks 9144 15.5 0.037 0.038 0.879 0.887 cp_fm_cholesky_invert 11 10.9 0.877 0.880 0.877 0.880 multiply_cannon_sync_h2d 9144 15.5 0.708 0.791 0.708 0.791 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.777 0.779 mp_alltoall_d11v 2130 13.8 0.679 0.746 0.679 0.746 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.369 0.736 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.672 0.722 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.712 0.721 mp_alltoall_z22v 1201 16.6 0.629 0.659 0.629 0.659 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.640 0.643 mp_allgather_i34 2286 14.5 0.228 0.633 0.228 0.633 mp_waitany 5200 13.7 0.453 0.585 0.453 0.585 qs_create_task_list 11 7.9 0.000 0.001 0.541 0.565 generate_qs_task_list 11 8.9 0.188 0.210 0.541 0.565 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.919000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=575.363636, yerr=6.852640 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 744.628224E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.034 43.281 43.281 qs_mol_dyn_low 1 2.0 0.003 0.003 43.047 43.054 qs_forces 11 3.9 0.002 0.002 42.932 42.933 qs_energies 11 4.9 0.001 0.001 40.930 40.934 scf_env_do_scf 11 5.9 0.001 0.001 34.836 34.836 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.624 26.625 velocity_verlet 10 3.0 0.001 0.001 24.199 24.212 dbcsr_multiply_generic 2286 12.5 0.099 0.102 18.158 18.334 qs_scf_new_mos 108 7.5 0.001 0.001 16.521 16.612 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.520 16.612 ot_scf_mini 108 9.5 0.002 0.002 15.421 15.516 multiply_cannon 2286 13.5 0.304 0.314 14.076 15.002 multiply_cannon_loop 2286 14.5 0.342 0.348 12.750 13.642 ot_mini 108 10.5 0.001 0.001 9.070 9.187 multiply_cannon_multrec 9144 15.5 3.400 4.834 8.691 8.813 init_scf_loop 11 6.9 0.000 0.000 8.182 8.185 rebuild_ks_matrix 119 8.3 0.000 0.000 7.517 7.660 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.517 7.659 prepare_preconditioner 11 7.9 0.000 0.000 7.178 7.193 make_preconditioner 11 8.9 0.000 0.000 7.178 7.193 qs_ot_get_derivative 108 11.5 0.001 0.001 6.998 7.095 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.674 7.069 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.787 6.917 dbcsr_mm_accdrv_process 12550 15.8 4.092 5.665 5.166 6.434 cp_fm_upper_to_full 72 14.2 3.228 4.673 3.228 4.673 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.411 4.416 calculate_rho_elec 119 8.7 0.118 0.121 4.410 4.416 sum_up_and_integrate 119 10.3 0.064 0.066 4.166 4.173 integrate_v_rspace 119 11.3 0.003 0.003 4.101 4.108 init_scf_run 11 5.9 0.000 0.001 4.055 4.055 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.054 4.054 qs_ot_get_p 119 10.4 0.001 0.001 3.547 3.683 mp_waitall_1 94719 16.7 2.629 3.673 2.629 3.673 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.574 2.988 dbcsr_complete_redistribute 329 12.2 0.286 0.290 2.082 2.930 pw_transfer 1439 11.6 0.069 0.069 2.826 2.830 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.727 2.731 make_m2s 4572 13.5 0.038 0.039 2.451 2.669 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.747 2.577 calculate_first_density_matrix 1 7.0 0.000 0.000 2.560 2.560 make_images 4572 14.5 0.353 0.386 2.329 2.548 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.212 2.520 apply_single 119 13.6 0.000 0.000 2.212 2.520 mp_alltoall_i22 627 13.8 1.568 2.493 1.568 2.493 density_rs2pw 119 9.7 0.004 0.004 2.308 2.334 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.499 2.325 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.410 2.323 fft_wrap_pw1pw2_140 487 13.2 0.620 0.625 2.268 2.274 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.263 2.264 calculate_dm_sparse 119 9.5 0.000 0.000 2.220 2.238 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.170 2.172 grid_integrate_task_list 119 12.3 2.065 2.103 2.065 2.103 ot_diis_step 108 11.5 0.014 0.015 2.040 2.040 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.918 1.965 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.884 1.884 jit_kernel_multiply 10 15.5 1.047 1.852 1.047 1.852 mp_sum_l 7207 12.9 1.091 1.838 1.091 1.838 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.755 1.806 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.764 1.765 fft3d_ps 1201 14.6 0.595 0.607 1.740 1.746 cp_fm_cholesky_invert 11 10.9 1.633 1.637 1.633 1.637 rs_pw_transfer 974 11.9 0.009 0.009 1.592 1.614 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.559 1.559 cp_fm_diag_elpa_base 50 14.0 1.410 1.465 1.556 1.556 grid_collocate_task_list 119 9.7 1.494 1.513 1.494 1.513 potential_pw2rs 119 12.3 0.014 0.015 1.509 1.511 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.207 1.510 make_images_data 4572 15.5 0.043 0.046 1.186 1.463 wfi_extrapolate 11 7.9 0.001 0.001 1.427 1.428 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.270 1.277 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.179 1.205 mp_alltoall_d11v 2130 13.8 1.163 1.180 1.163 1.180 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.098 1.113 acc_transpose_blocks 9144 15.5 0.038 0.038 1.099 1.105 multiply_cannon_sync_h2d 9144 15.5 1.046 1.050 1.046 1.050 mp_alltoall_z22v 1201 16.6 1.009 1.027 1.009 1.027 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.982 1.005 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.943 0.956 qs_create_task_list 11 7.9 0.000 0.000 0.940 0.952 generate_qs_task_list 11 8.9 0.368 0.387 0.939 0.952 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.828 0.938 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.281000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=695.636364, yerr=13.465597 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 502.812672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1437993. 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 0.017 0.067 80.960 80.961 qs_mol_dyn_low 1 2.0 0.003 0.006 80.643 80.653 qs_forces 11 3.9 0.003 0.004 80.570 80.572 qs_energies 11 4.9 0.001 0.002 77.709 77.728 scf_env_do_scf 11 5.9 0.000 0.001 68.653 68.655 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.121 63.122 dbcsr_multiply_generic 2055 12.4 0.104 0.107 49.880 50.166 qs_scf_new_mos 99 7.5 0.000 0.001 45.651 45.774 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.650 45.773 ot_scf_mini 99 9.5 0.002 0.002 43.291 43.415 multiply_cannon 2055 13.4 0.184 0.190 41.984 42.887 velocity_verlet 10 3.0 0.001 0.001 42.112 42.112 multiply_cannon_loop 2055 14.4 1.493 1.529 41.027 41.954 ot_mini 99 10.5 0.001 0.001 25.553 25.658 qs_ot_get_derivative 99 11.5 0.001 0.001 18.815 18.914 multiply_cannon_multrec 49320 15.4 12.571 13.151 17.398 18.176 rebuild_ks_matrix 110 8.3 0.000 0.000 14.679 14.849 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.678 14.848 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.879 13.037 mp_waitall_1 220248 16.4 10.217 11.139 10.217 11.139 multiply_cannon_sync_h2d 49320 15.4 10.438 11.103 10.438 11.103 qs_ot_get_p 110 10.4 0.001 0.001 9.493 9.595 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.218 7.737 apply_single 110 13.6 0.000 0.001 7.218 7.737 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.028 7.548 multiply_cannon_metrocomm3 49320 15.4 0.079 0.085 6.080 7.255 sum_up_and_integrate 110 10.3 0.036 0.043 7.169 7.185 integrate_v_rspace 110 11.3 0.003 0.004 7.133 7.157 init_scf_run 11 5.9 0.000 0.001 6.993 6.993 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.993 6.993 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.641 6.773 calculate_rho_elec 110 8.6 0.021 0.026 6.640 6.772 ot_diis_step 99 11.5 0.006 0.006 6.560 6.560 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.505 6.533 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.683 5.683 init_scf_loop 11 6.9 0.000 0.000 5.501 5.501 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.265 5.326 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.110 5.134 cp_fm_diag_elpa_base 48 14.0 5.097 5.122 5.108 5.132 dbcsr_mm_accdrv_process 87628 16.1 1.881 1.960 4.701 4.966 rs_pw_transfer 902 11.9 0.012 0.013 3.789 4.342 mp_sum_l 6514 12.8 3.516 4.342 3.516 4.342 wfi_extrapolate 11 7.9 0.001 0.001 4.086 4.086 make_m2s 4110 13.4 0.060 0.065 3.942 4.053 make_images 4110 14.4 0.177 0.192 3.847 3.961 density_rs2pw 110 9.6 0.004 0.005 3.455 3.904 calculate_dm_sparse 110 9.5 0.001 0.001 3.717 3.839 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.805 3.809 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.460 3.510 grid_integrate_task_list 110 12.3 3.237 3.414 3.237 3.414 prepare_preconditioner 11 7.9 0.000 0.000 3.310 3.330 make_preconditioner 11 8.9 0.000 0.000 3.310 3.330 pw_transfer 1331 11.6 0.055 0.065 3.205 3.285 multiply_cannon_metrocomm1 49320 15.4 0.060 0.061 2.214 3.245 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.116 3.199 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.082 3.130 qs_ot_get_orbitals 99 10.5 0.000 0.001 2.974 3.025 calculate_first_density_matrix 1 7.0 0.000 0.000 2.822 2.824 fft_wrap_pw1pw2_140 451 13.1 0.451 0.507 2.662 2.766 potential_pw2rs 110 12.3 0.006 0.007 2.694 2.716 jit_kernel_multiply 13 15.9 2.546 2.567 2.546 2.567 mp_alltoall_d11v 2046 13.8 2.081 2.442 2.081 2.442 mp_waitany 14300 13.8 1.850 2.395 1.850 2.395 grid_collocate_task_list 110 9.6 2.080 2.379 2.080 2.379 fft3d_ps 1111 14.6 0.797 0.887 2.310 2.373 acc_transpose_blocks 49320 15.4 0.207 0.215 2.303 2.357 make_images_data 4110 15.4 0.042 0.045 1.805 1.963 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.930 1.951 mp_sum_d 3889 11.9 1.277 1.851 1.277 1.851 hybrid_alltoall_any 4261 16.3 0.082 0.480 1.567 1.847 cp_fm_cholesky_invert 11 10.9 1.806 1.809 1.806 1.809 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.632 1.657 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.961000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.818182, yerr=2.289032 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 588.472320E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 3442216. 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 0.009 0.028 70.428 70.430 qs_mol_dyn_low 1 2.0 0.003 0.003 70.179 70.189 qs_forces 11 3.9 0.003 0.003 70.109 70.110 qs_energies 11 4.9 0.001 0.001 66.758 66.761 scf_env_do_scf 11 5.9 0.000 0.001 58.096 58.099 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 50.330 50.331 dbcsr_multiply_generic 2055 12.4 0.114 0.118 37.952 38.114 velocity_verlet 10 3.0 0.001 0.001 36.640 36.642 qs_scf_new_mos 99 7.5 0.001 0.001 33.678 33.801 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.678 33.800 multiply_cannon 2055 13.4 0.220 0.241 31.180 32.346 ot_scf_mini 99 9.5 0.003 0.003 32.005 32.128 multiply_cannon_loop 2055 14.4 0.919 0.945 29.926 30.917 ot_mini 99 10.5 0.001 0.001 18.423 18.551 multiply_cannon_multrec 24660 15.4 7.591 9.126 13.795 15.113 rebuild_ks_matrix 110 8.3 0.000 0.000 13.994 14.123 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.994 14.122 qs_ot_get_derivative 99 11.5 0.001 0.001 12.600 12.727 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.326 12.439 mp_waitall_1 176588 16.5 7.878 10.380 7.878 10.380 multiply_cannon_metrocomm3 24660 15.4 0.067 0.069 5.290 8.392 multiply_cannon_sync_h2d 24660 15.4 6.962 8.010 6.962 8.010 init_scf_loop 11 6.9 0.000 0.000 7.729 7.730 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.522 7.201 apply_single 110 13.6 0.000 0.001 6.522 7.201 qs_ot_get_p 110 10.4 0.001 0.001 6.979 7.123 sum_up_and_integrate 110 10.3 0.052 0.059 6.827 6.840 integrate_v_rspace 110 11.3 0.003 0.003 6.775 6.790 dbcsr_mm_accdrv_process 52282 16.1 4.681 5.731 6.043 6.380 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.317 6.328 calculate_rho_elec 110 8.6 0.040 0.048 6.316 6.327 init_scf_run 11 5.9 0.000 0.002 6.303 6.303 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.303 6.303 ot_diis_step 99 11.5 0.010 0.010 5.773 5.773 prepare_preconditioner 11 7.9 0.000 0.000 5.699 5.713 make_preconditioner 11 8.9 0.000 0.000 5.699 5.713 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.763 5.516 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.294 5.443 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.980 5.000 make_m2s 4110 13.4 0.056 0.059 4.275 4.686 make_images 4110 14.4 0.398 0.443 4.167 4.573 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.528 4.529 pw_transfer 1331 11.6 0.067 0.077 3.803 3.965 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.908 3.922 cp_fm_diag_elpa_base 48 14.0 3.857 3.883 3.905 3.918 density_rs2pw 110 9.6 0.004 0.005 3.432 3.901 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.695 3.860 rs_pw_transfer 902 11.9 0.012 0.013 3.127 3.652 wfi_extrapolate 11 7.9 0.001 0.001 3.550 3.550 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.427 3.428 grid_integrate_task_list 110 12.3 3.144 3.347 3.144 3.347 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.247 3.311 fft_wrap_pw1pw2_140 451 13.1 0.523 0.538 3.091 3.256 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.083 3.127 calculate_dm_sparse 110 9.5 0.001 0.001 2.985 3.022 fft3d_ps 1111 14.6 1.109 1.330 2.664 2.846 make_images_data 4110 15.4 0.046 0.050 2.385 2.806 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.104 2.747 cp_fm_cholesky_invert 11 10.9 2.670 2.677 2.670 2.677 calculate_first_density_matrix 1 7.0 0.000 0.000 2.665 2.667 potential_pw2rs 110 12.3 0.008 0.009 2.591 2.618 jit_kernel_multiply 13 16.3 1.012 2.505 1.012 2.505 mp_sum_l 6514 12.8 1.870 2.497 1.870 2.497 grid_collocate_task_list 110 9.6 2.053 2.481 2.053 2.481 mp_alltoall_d11v 2046 13.8 1.827 2.128 1.827 2.128 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.971 1.985 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.848 1.849 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.811 1.847 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.826 1.838 mp_waitany 10164 13.8 1.235 1.782 1.235 1.782 acc_transpose_blocks 24660 15.4 0.110 0.113 1.707 1.766 mp_irecv_dv 57340 16.2 0.684 1.632 0.684 1.632 mp_allgather_i34 2055 14.4 0.584 1.587 0.584 1.587 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.544 1.556 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.479 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.217 0.960 1.464 dbcsr_complete_redistribute 325 12.2 0.240 0.299 1.157 1.426 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.430000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.181818, yerr=6.886326 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 660.213760E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 66.908 66.909 qs_mol_dyn_low 1 2.0 0.003 0.003 66.641 66.652 qs_forces 11 3.9 0.003 0.004 66.564 66.568 qs_energies 11 4.9 0.001 0.001 63.237 63.243 scf_env_do_scf 11 5.9 0.000 0.001 54.792 54.792 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 44.586 44.587 velocity_verlet 10 3.0 0.001 0.001 36.391 36.393 dbcsr_multiply_generic 2055 12.4 0.107 0.111 29.736 29.973 qs_scf_new_mos 99 7.5 0.001 0.001 27.751 27.850 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.750 27.849 ot_scf_mini 99 9.5 0.002 0.003 26.468 26.586 multiply_cannon 2055 13.4 0.211 0.220 22.421 23.690 multiply_cannon_loop 2055 14.4 0.617 0.632 21.009 21.994 ot_mini 99 10.5 0.001 0.001 14.453 14.568 rebuild_ks_matrix 110 8.3 0.000 0.000 13.526 13.650 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.526 13.649 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.926 12.040 mp_waitall_1 139946 16.5 8.078 11.271 8.078 11.271 multiply_cannon_multrec 16440 15.4 3.998 5.190 9.742 10.848 init_scf_loop 11 6.9 0.000 0.000 10.157 10.159 qs_ot_get_derivative 99 11.5 0.001 0.001 10.010 10.124 prepare_preconditioner 11 7.9 0.000 0.000 8.250 8.266 make_preconditioner 11 8.9 0.000 0.000 8.250 8.266 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.556 7.943 sum_up_and_integrate 110 10.3 0.060 0.061 7.509 7.524 integrate_v_rspace 110 11.3 0.003 0.003 7.449 7.465 qs_ot_get_p 110 10.4 0.001 0.001 7.016 7.156 multiply_cannon_metrocomm3 16440 15.4 0.042 0.046 4.141 7.080 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.916 6.928 calculate_rho_elec 110 8.6 0.059 0.059 6.916 6.928 init_scf_run 11 5.9 0.000 0.001 5.937 5.937 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.937 5.937 dbcsr_mm_accdrv_process 34862 16.1 4.503 5.354 5.597 5.852 make_m2s 4110 13.4 0.050 0.052 5.114 5.571 make_images 4110 14.4 0.390 0.507 4.999 5.455 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.965 5.364 apply_single 110 13.6 0.000 0.000 4.965 5.364 density_rs2pw 110 9.6 0.005 0.005 3.943 5.189 rs_pw_transfer 902 11.9 0.010 0.011 3.901 5.124 qs_ot_p2m_diag 48 11.0 0.042 0.044 5.082 5.085 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.701 4.702 multiply_cannon_sync_h2d 16440 15.4 3.678 4.441 3.678 4.441 ot_diis_step 99 11.5 0.011 0.011 4.412 4.413 pw_transfer 1331 11.6 0.066 0.073 4.204 4.221 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.097 4.116 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.402 4.034 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.994 4.005 cp_fm_diag_elpa_base 48 14.0 3.916 3.952 3.992 4.004 cp_fm_cholesky_invert 11 10.9 3.610 3.617 3.610 3.617 make_images_data 4110 15.4 0.043 0.048 2.905 3.590 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.554 3.459 grid_integrate_task_list 110 12.3 3.179 3.450 3.179 3.450 wfi_extrapolate 11 7.9 0.001 0.001 3.370 3.370 fft_wrap_pw1pw2_140 451 13.1 0.636 0.645 3.316 3.338 potential_pw2rs 110 12.3 0.011 0.011 3.143 3.187 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.945 2.947 fft3d_ps 1111 14.6 1.090 1.102 2.919 2.935 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.715 2.777 calculate_dm_sparse 110 9.5 0.001 0.001 2.591 2.624 mp_waitany 17072 13.8 1.320 2.612 1.320 2.612 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.553 2.603 calculate_first_density_matrix 1 7.0 0.000 0.000 2.470 2.472 mp_alltoall_d11v 2046 13.8 2.104 2.472 2.104 2.472 grid_collocate_task_list 110 9.6 2.083 2.464 2.083 2.464 multiply_cannon_metrocomm4 14385 15.4 0.046 0.049 0.858 2.277 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.180 0.940 2.173 mp_irecv_dv 48980 15.7 0.788 2.157 0.788 2.157 mp_sum_l 6514 12.8 1.584 2.157 1.584 2.157 dbcsr_complete_redistribute 325 12.2 0.307 0.335 1.635 2.127 cp_fm_cholesky_decompose 22 10.9 2.084 2.099 2.084 2.099 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.981 1.984 mp_allgather_i34 2055 14.4 0.736 1.882 0.736 1.882 cp_fm_upper_to_full 70 14.2 1.430 1.854 1.430 1.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.799 1.813 mp_alltoall_z22v 1111 16.6 1.621 1.651 1.621 1.651 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.065 1.547 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.510 1.524 jit_kernel_multiply 8 16.4 0.707 1.504 0.707 1.504 rs_gather_matrices 110 12.3 0.234 0.267 1.042 1.476 make_images_sizes 4110 15.4 0.005 0.005 0.864 1.460 mp_alltoall_i44 4110 16.4 0.859 1.455 0.859 1.455 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.348 1.453 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.358 1.366 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=66.909000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.909091, yerr=8.680747 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 739.225600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.091 65.246 65.256 qs_mol_dyn_low 1 2.0 0.003 0.003 64.908 64.917 qs_forces 11 3.9 0.004 0.008 64.812 64.813 qs_energies 11 4.9 0.002 0.007 61.382 61.386 scf_env_do_scf 11 5.9 0.001 0.001 53.157 53.160 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.408 41.408 velocity_verlet 10 3.0 0.001 0.001 37.030 37.032 dbcsr_multiply_generic 2055 12.4 0.114 0.120 29.389 29.582 qs_scf_new_mos 99 7.5 0.001 0.001 26.319 26.407 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.319 26.406 ot_scf_mini 99 9.5 0.003 0.003 24.704 24.795 multiply_cannon 2055 13.4 0.243 0.265 22.605 23.853 multiply_cannon_loop 2055 14.4 0.882 0.901 21.080 21.645 ot_mini 99 10.5 0.001 0.001 14.103 14.209 multiply_cannon_multrec 24660 15.4 4.231 6.747 12.744 13.969 rebuild_ks_matrix 110 8.3 0.000 0.000 12.250 12.375 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.250 12.374 init_scf_loop 11 6.9 0.001 0.004 11.709 11.710 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.810 10.920 qs_ot_get_derivative 99 11.5 0.001 0.001 9.922 10.014 prepare_preconditioner 11 7.9 0.000 0.001 9.961 9.974 make_preconditioner 11 8.9 0.000 0.001 9.961 9.974 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.168 9.636 dbcsr_mm_accdrv_process 52304 16.0 6.912 8.327 8.366 9.321 sum_up_and_integrate 110 10.3 0.068 0.071 6.546 6.561 integrate_v_rspace 110 11.3 0.003 0.004 6.478 6.491 mp_waitall_1 121746 16.5 4.173 6.284 4.173 6.284 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.130 6.139 calculate_rho_elec 110 8.6 0.078 0.081 6.129 6.139 qs_ot_get_p 110 10.4 0.001 0.001 5.617 5.736 make_m2s 4110 13.4 0.060 0.062 5.237 5.696 make_images 4110 14.4 0.577 0.704 5.096 5.555 init_scf_run 11 5.9 0.000 0.001 5.462 5.463 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.462 5.463 cp_fm_upper_to_full 70 14.2 3.366 4.877 3.366 4.877 ot_diis_step 99 11.5 0.011 0.012 4.141 4.141 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.039 4.134 apply_single 110 13.6 0.000 0.000 4.039 4.134 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.866 3.880 pw_transfer 1331 11.6 0.066 0.076 3.783 3.813 dbcsr_complete_redistribute 325 12.2 0.424 0.470 2.669 3.810 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.676 3.710 density_rs2pw 110 9.6 0.004 0.005 3.047 3.557 grid_integrate_task_list 110 12.3 3.251 3.403 3.251 3.403 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.396 3.396 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.317 3.359 multiply_cannon_sync_h2d 24660 15.4 3.171 3.339 3.171 3.339 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.145 3.279 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.417 3.223 fft_wrap_pw1pw2_140 451 13.1 0.671 0.696 3.154 3.192 make_images_data 4110 15.4 0.046 0.050 2.618 3.056 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.008 3.056 hybrid_alltoall_any 4261 16.3 0.120 0.457 2.291 3.034 wfi_extrapolate 11 7.9 0.001 0.001 2.984 2.984 rs_pw_transfer 902 11.9 0.010 0.011 2.405 2.930 calculate_dm_sparse 110 9.5 0.001 0.001 2.900 2.926 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.784 2.902 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.857 2.867 cp_fm_diag_elpa_base 48 14.0 2.709 2.769 2.855 2.865 mp_alltoall_i22 605 13.7 1.656 2.843 1.656 2.843 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.782 2.784 cp_fm_cholesky_invert 11 10.9 2.733 2.741 2.733 2.741 grid_collocate_task_list 110 9.6 2.181 2.488 2.181 2.488 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.417 2.457 fft3d_ps 1111 14.6 1.087 1.117 2.434 2.455 calculate_first_density_matrix 1 7.0 0.001 0.004 2.385 2.388 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.265 2.266 mp_alltoall_d11v 2046 13.8 1.789 2.245 1.789 2.245 potential_pw2rs 110 12.3 0.013 0.013 2.195 2.203 jit_kernel_multiply 10 15.8 1.125 1.916 1.125 1.916 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.686 1.720 cp_fm_cholesky_decompose 22 10.9 1.659 1.705 1.659 1.705 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.599 1.698 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.682 1.695 mp_allgather_i34 2055 14.4 0.628 1.629 0.628 1.629 mp_waitany 13376 13.8 1.066 1.572 1.066 1.572 acc_transpose_blocks 24660 15.4 0.107 0.108 1.508 1.549 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.519 1.536 mp_sum_l 6514 12.8 0.907 1.525 0.907 1.525 multiply_cannon_metrocomm4 20550 15.4 0.061 0.065 0.867 1.524 mp_irecv_dv 62702 16.1 0.762 1.359 0.762 1.359 rs_gather_matrices 110 12.3 0.266 0.296 0.950 1.337 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.175 0.805 1.331 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.206 1.314 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.256000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.181818, yerr=13.796035 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 843.284480E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.030 55.805 55.806 qs_mol_dyn_low 1 2.0 0.003 0.003 55.574 55.584 qs_forces 11 3.9 0.003 0.003 55.506 55.507 qs_energies 11 4.9 0.001 0.001 51.780 51.784 scf_env_do_scf 11 5.9 0.000 0.001 43.549 43.549 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.694 35.695 velocity_verlet 10 3.0 0.001 0.001 31.550 31.553 dbcsr_multiply_generic 2055 12.4 0.103 0.108 22.729 22.886 qs_scf_new_mos 99 7.5 0.001 0.001 20.393 20.449 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.393 20.448 ot_scf_mini 99 9.5 0.002 0.002 19.147 19.176 multiply_cannon 2055 13.4 0.244 0.256 17.138 18.651 multiply_cannon_loop 2055 14.4 0.320 0.334 15.758 16.141 rebuild_ks_matrix 110 8.3 0.000 0.000 12.082 12.113 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.082 12.112 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.727 10.751 ot_mini 99 10.5 0.001 0.001 10.264 10.284 multiply_cannon_multrec 8220 15.4 3.197 4.431 7.404 8.393 init_scf_loop 11 6.9 0.000 0.000 7.809 7.810 mp_waitall_1 103326 16.6 6.007 7.751 6.007 7.751 sum_up_and_integrate 110 10.3 0.079 0.080 6.620 6.633 integrate_v_rspace 110 11.3 0.003 0.003 6.541 6.553 qs_ot_get_derivative 99 11.5 0.001 0.001 6.461 6.488 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.424 6.437 calculate_rho_elec 110 8.6 0.114 0.115 6.423 6.436 prepare_preconditioner 11 7.9 0.000 0.000 6.139 6.144 make_preconditioner 11 8.9 0.000 0.000 6.139 6.144 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.709 5.784 init_scf_run 11 5.9 0.000 0.001 5.082 5.082 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.082 5.082 dbcsr_mm_accdrv_process 17442 15.9 2.894 3.779 4.080 4.978 qs_ot_get_p 110 10.4 0.001 0.001 4.916 4.939 make_m2s 4110 13.4 0.039 0.040 4.291 4.590 make_images 4110 14.4 0.639 0.691 4.161 4.460 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.916 4.285 pw_transfer 1331 11.6 0.066 0.072 4.044 4.055 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.937 3.951 ot_diis_step 99 11.5 0.012 0.012 3.782 3.783 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.690 3.729 apply_single 110 13.6 0.000 0.000 3.690 3.728 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.530 3.534 grid_integrate_task_list 110 12.3 3.354 3.530 3.354 3.530 density_rs2pw 110 9.6 0.004 0.005 3.135 3.511 fft_wrap_pw1pw2_140 451 13.1 0.837 0.852 3.375 3.393 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.221 3.221 multiply_cannon_sync_h2d 8220 15.4 2.916 3.061 2.916 3.061 cp_fm_cholesky_invert 11 10.9 2.953 2.956 2.953 2.956 make_images_data 4110 15.4 0.038 0.044 2.453 2.918 hybrid_alltoall_any 4261 16.3 0.200 0.859 2.359 2.779 wfi_extrapolate 11 7.9 0.001 0.001 2.779 2.779 rs_pw_transfer 902 11.9 0.010 0.010 2.295 2.711 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.692 2.693 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.663 2.671 cp_fm_diag_elpa_base 48 14.0 2.605 2.633 2.661 2.669 grid_collocate_task_list 110 9.6 2.277 2.538 2.277 2.538 calculate_dm_sparse 110 9.5 0.001 0.001 2.469 2.511 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.489 2.491 fft3d_ps 1111 14.6 1.133 1.164 2.475 2.490 calculate_first_density_matrix 1 7.0 0.000 0.000 2.206 2.207 potential_pw2rs 110 12.3 0.016 0.016 2.152 2.159 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.138 2.155 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 2.003 mp_alltoall_d11v 2046 13.8 1.686 1.971 1.686 1.971 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.894 1.908 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.838 1.853 cp_fm_cholesky_decompose 22 10.9 1.721 1.737 1.721 1.737 mp_allgather_i34 2055 14.4 0.566 1.705 0.566 1.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.687 1.692 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.529 1.649 dbcsr_complete_redistribute 325 12.2 0.558 0.574 1.468 1.568 jit_kernel_multiply 9 15.8 0.880 1.538 0.880 1.538 mp_waitany 9240 13.8 1.096 1.526 1.096 1.526 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.428 1.437 qs_create_task_list 11 7.9 0.000 0.001 1.228 1.331 generate_qs_task_list 11 8.9 0.376 0.443 1.228 1.331 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.165 0.821 1.232 rs_gather_matrices 110 12.3 0.326 0.367 0.945 1.208 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.141 1.163 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.486 1.163 mp_alltoall_z22v 1111 16.6 1.109 1.131 1.109 1.131 mp_irecv_dv 24056 15.7 0.461 1.120 0.461 1.120 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.806000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=786.545455, yerr=15.680698 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 1.334845E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 88.554 88.554 qs_mol_dyn_low 1 2.0 0.003 0.003 88.254 88.262 qs_forces 11 3.9 0.003 0.003 88.184 88.185 qs_energies 11 4.9 0.001 0.001 83.966 83.968 scf_env_do_scf 11 5.9 0.001 0.001 73.997 73.997 velocity_verlet 10 3.0 0.001 0.001 56.425 56.432 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.380 45.381 dbcsr_multiply_generic 2055 12.4 0.118 0.123 28.926 29.039 init_scf_loop 11 6.9 0.000 0.000 28.542 28.544 qs_scf_new_mos 99 7.5 0.001 0.001 26.695 26.774 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.694 26.773 prepare_preconditioner 11 7.9 0.000 0.000 26.493 26.507 make_preconditioner 11 8.9 0.000 0.000 26.493 26.507 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.717 25.975 ot_scf_mini 99 9.5 0.002 0.002 24.924 24.984 multiply_cannon 2055 13.4 0.343 0.364 21.691 22.430 multiply_cannon_loop 2055 14.4 0.342 0.346 19.837 20.203 cp_fm_upper_to_full 70 14.2 12.606 18.111 12.606 18.111 rebuild_ks_matrix 110 8.3 0.000 0.001 14.408 14.493 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.407 14.492 ot_mini 99 10.5 0.001 0.001 13.882 13.944 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.061 13.138 dbcsr_complete_redistribute 325 12.2 1.013 1.042 7.387 10.594 multiply_cannon_multrec 8220 15.4 4.404 4.604 9.584 9.733 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.328 9.539 qs_ot_get_derivative 99 11.5 0.001 0.001 9.180 9.244 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.761 8.946 mp_waitall_1 84994 16.7 7.777 8.861 7.777 8.861 mp_alltoall_i22 605 13.7 5.404 8.593 5.404 8.593 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.887 7.922 calculate_rho_elec 110 8.6 0.226 0.226 7.886 7.922 sum_up_and_integrate 110 10.3 0.150 0.151 7.553 7.571 integrate_v_rspace 110 11.3 0.004 0.004 7.403 7.421 qs_ot_get_p 110 10.4 0.001 0.001 5.814 5.888 make_m2s 4110 13.4 0.043 0.044 5.345 5.881 init_scf_run 11 5.9 0.000 0.001 5.717 5.717 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.717 5.717 make_images 4110 14.4 0.878 0.925 5.157 5.692 cp_fm_cholesky_invert 11 10.9 5.535 5.540 5.535 5.540 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.780 5.302 apply_single 110 13.6 0.000 0.000 4.780 5.302 dbcsr_mm_accdrv_process 11614 15.7 3.386 3.638 5.037 5.258 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.896 5.208 pw_transfer 1331 11.6 0.075 0.076 5.153 5.160 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.036 5.043 ot_diis_step 99 11.5 0.016 0.016 4.681 4.682 fft_wrap_pw1pw2_140 451 13.1 1.337 1.344 4.374 4.379 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.159 4.167 multiply_cannon_sync_h2d 8220 15.4 3.954 3.961 3.954 3.961 density_rs2pw 110 9.6 0.005 0.005 3.852 3.912 grid_integrate_task_list 110 12.3 3.733 3.861 3.733 3.861 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.701 3.702 hybrid_alltoall_any 4261 16.3 0.256 0.552 2.940 3.684 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.655 3.656 make_images_data 4110 15.4 0.042 0.045 2.949 3.604 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.908 3.374 wfi_extrapolate 11 7.9 0.001 0.001 3.368 3.369 calculate_dm_sparse 110 9.5 0.001 0.001 3.130 3.145 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.093 3.093 cp_fm_diag_elpa_base 48 14.0 2.556 2.757 3.091 3.091 fft3d_ps 1111 14.6 1.304 1.313 2.963 2.974 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.890 2.893 grid_collocate_task_list 110 9.6 2.687 2.759 2.687 2.759 potential_pw2rs 110 12.3 0.021 0.022 2.495 2.502 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.463 2.497 rs_pw_transfer 902 11.9 0.010 0.011 2.398 2.468 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.367 2.395 mp_alltoall_d11v 2046 13.8 2.102 2.269 2.102 2.269 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.186 2.230 calculate_first_density_matrix 1 7.0 0.000 0.000 2.227 2.228 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.204 cp_fm_cholesky_decompose 22 10.9 2.040 2.067 2.040 2.067 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.948 1.957 qs_create_task_list 11 7.9 0.000 0.001 1.889 1.939 generate_qs_task_list 11 8.9 0.733 0.786 1.889 1.939 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.816 1.865 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.554000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1215.818182, yerr=39.780804 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.280768E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57511. MP_Allreduce 11049 800. MP_Sync 87 MP_Alltoall 2226 3073233. 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 0.012 0.029 205.062 205.063 qs_mol_dyn_low 1 2.0 0.003 0.003 204.696 204.711 qs_forces 11 3.9 0.005 0.006 204.609 204.609 qs_energies 11 4.9 0.001 0.002 199.012 199.022 scf_env_do_scf 11 5.9 0.001 0.001 182.423 182.428 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 161.518 161.520 dbcsr_multiply_generic 2507 12.6 0.178 0.183 122.433 123.722 velocity_verlet 10 3.0 0.001 0.001 123.447 123.448 qs_scf_new_mos 117 7.6 0.001 0.001 121.261 121.643 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.260 121.642 ot_scf_mini 117 9.6 0.003 0.003 114.667 114.997 multiply_cannon 2507 13.6 0.241 0.251 100.369 102.844 multiply_cannon_loop 2507 14.6 1.999 2.097 98.208 100.698 ot_mini 117 10.6 0.001 0.001 63.967 64.340 multiply_cannon_multrec 60168 15.6 33.913 36.803 41.845 43.982 qs_ot_get_derivative 117 11.6 0.001 0.001 38.958 39.289 rebuild_ks_matrix 128 8.3 0.001 0.001 33.989 34.475 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 33.989 34.475 multiply_cannon_sync_h2d 60168 15.6 28.318 31.358 28.318 31.358 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.531 30.965 mp_waitall_1 267128 16.5 27.022 30.247 27.022 30.247 qs_ot_get_p 128 10.4 0.001 0.001 28.895 29.344 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.431 25.784 apply_single 128 13.6 0.001 0.001 24.430 25.784 ot_diis_step 117 11.6 0.008 0.008 24.789 24.791 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.395 22.470 init_scf_loop 11 6.9 0.000 0.001 20.830 20.832 cp_dbcsr_syevd 83 12.4 0.004 0.005 20.108 20.109 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 17.881 18.096 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.110 17.143 cp_fm_diag_elpa_base 83 14.4 17.038 17.078 17.106 17.140 multiply_cannon_metrocomm3 60168 15.6 0.116 0.123 14.733 17.107 prepare_preconditioner 11 7.9 0.000 0.000 16.169 16.223 make_preconditioner 11 8.9 0.000 0.000 16.169 16.223 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.401 15.616 make_m2s 5014 13.6 0.103 0.112 13.951 14.374 sum_up_and_integrate 128 10.3 0.089 0.108 14.329 14.340 integrate_v_rspace 128 11.3 0.004 0.004 14.239 14.256 make_images 5014 14.6 0.402 0.421 13.771 14.198 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.746 13.843 calculate_rho_elec 128 8.7 0.046 0.065 13.745 13.842 init_scf_run 11 5.9 0.000 0.001 12.388 12.388 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.388 12.388 density_rs2pw 128 9.7 0.007 0.007 7.156 10.364 cp_fm_cholesky_invert 11 10.9 9.299 9.306 9.299 9.306 wfi_extrapolate 11 7.9 0.001 0.001 9.150 9.150 rs_pw_transfer 1046 11.9 0.016 0.019 5.846 9.043 calculate_dm_sparse 128 9.5 0.001 0.001 8.403 8.518 mp_sum_l 7870 13.0 6.825 8.255 6.825 8.255 dbcsr_mm_accdrv_process 124484 16.2 2.900 3.193 7.468 8.130 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.895 8.092 pw_transfer 1547 11.6 0.074 0.086 7.843 8.023 make_images_data 5014 15.6 0.065 0.071 6.872 7.897 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 7.640 7.823 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.640 7.711 grid_integrate_task_list 128 12.3 7.019 7.590 7.019 7.590 hybrid_alltoall_any 5200 16.5 0.293 2.261 6.000 7.342 multiply_cannon_metrocomm1 60168 15.6 0.088 0.093 5.632 7.158 fft_wrap_pw1pw2_140 523 13.2 1.274 1.320 6.666 6.851 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.716 6.725 mp_waitany 16020 13.9 2.699 5.973 2.699 5.973 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.860 5.953 grid_collocate_task_list 128 9.7 4.560 5.776 4.560 5.776 fft3d_ps 1291 14.7 2.143 2.787 5.405 5.725 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.297 2.117 5.341 mp_alltoall_d11v 2415 14.1 4.294 5.141 4.294 5.141 potential_pw2rs 128 12.3 0.009 0.011 4.679 4.705 cp_fm_cholesky_decompose 22 10.9 4.665 4.677 4.665 4.677 mp_sum_d 4479 12.1 3.525 4.308 3.525 4.308 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.063000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.545455, yerr=6.300990 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 830.099456E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58220. MP_Allreduce 11003 967. MP_Sync 87 MP_Alltoall 1969 6204157. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.030 189.425 189.426 qs_mol_dyn_low 1 2.0 0.003 0.003 189.087 189.101 qs_forces 11 3.9 0.004 0.005 189.004 189.005 qs_energies 11 4.9 0.002 0.006 182.188 182.197 scf_env_do_scf 11 5.9 0.001 0.001 165.983 165.993 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.214 133.216 velocity_verlet 10 3.0 0.001 0.001 119.508 119.509 dbcsr_multiply_generic 2507 12.6 0.186 0.192 97.126 98.239 qs_scf_new_mos 117 7.6 0.001 0.001 92.983 93.302 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.982 93.301 ot_scf_mini 117 9.6 0.004 0.005 88.188 88.570 multiply_cannon 2507 13.6 0.478 0.528 77.438 81.612 multiply_cannon_loop 2507 14.6 1.251 1.288 74.133 76.879 ot_mini 117 10.6 0.001 0.001 49.389 49.767 mp_waitall_1 214728 16.6 24.248 38.806 24.248 38.806 multiply_cannon_multrec 30084 15.6 22.148 26.801 31.737 36.895 rebuild_ks_matrix 128 8.3 0.001 0.001 33.480 33.882 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.479 33.882 init_scf_loop 11 6.9 0.001 0.005 32.682 32.683 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.103 30.461 prepare_preconditioner 11 7.9 0.000 0.001 28.269 28.324 make_preconditioner 11 8.9 0.000 0.001 28.269 28.324 multiply_cannon_metrocomm3 30084 15.6 0.091 0.097 15.515 28.191 qs_ot_get_derivative 117 11.6 0.001 0.002 27.540 27.913 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.917 27.470 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.938 22.979 apply_single 128 13.6 0.001 0.001 21.938 22.979 ot_diis_step 117 11.6 0.014 0.015 21.672 21.674 multiply_cannon_sync_h2d 30084 15.6 19.435 21.335 19.435 21.335 qs_ot_get_p 128 10.4 0.001 0.001 20.525 21.063 cp_fm_cholesky_invert 11 10.9 16.490 16.503 16.490 16.503 make_m2s 5014 13.6 0.089 0.095 14.170 15.819 qs_ot_p2m_diag 83 11.4 0.187 0.216 15.779 15.811 make_images 5014 14.6 1.151 1.340 13.963 15.609 sum_up_and_integrate 128 10.3 0.116 0.133 14.766 14.796 integrate_v_rspace 128 11.3 0.004 0.004 14.650 14.683 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.652 14.653 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.099 14.132 calculate_rho_elec 128 8.7 0.088 0.104 14.098 14.131 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.515 11.539 cp_fm_diag_elpa_base 83 14.4 11.257 11.371 11.509 11.535 init_scf_run 11 5.9 0.000 0.001 11.438 11.440 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.438 11.440 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.826 11.095 multiply_cannon_metrocomm4 27577 15.6 0.098 0.113 3.722 10.689 make_images_data 5014 15.6 0.063 0.070 8.635 10.642 mp_irecv_dv 69486 16.3 3.524 10.297 3.524 10.297 hybrid_alltoall_any 5200 16.5 0.341 1.494 7.374 10.036 density_rs2pw 128 9.7 0.006 0.007 7.458 9.810 dbcsr_mm_accdrv_process 62242 16.2 4.577 5.259 9.039 9.645 pw_transfer 1547 11.6 0.087 0.098 8.803 8.865 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.578 8.641 wfi_extrapolate 11 7.9 0.001 0.001 8.345 8.345 rs_pw_transfer 1046 11.9 0.014 0.017 5.745 8.109 fft_wrap_pw1pw2_140 523 13.2 1.342 1.360 7.583 7.671 grid_integrate_task_list 128 12.3 7.185 7.597 7.185 7.597 cp_fm_cholesky_decompose 22 10.9 6.846 6.930 6.846 6.930 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.127 6.919 calculate_dm_sparse 128 9.5 0.001 0.001 6.448 6.601 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.112 6.119 fft3d_ps 1291 14.7 2.810 2.991 5.879 5.917 grid_collocate_task_list 128 9.7 4.709 5.850 4.709 5.850 mp_sum_l 7870 13.0 3.728 5.512 3.728 5.512 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.309 5.428 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.291 5.350 potential_pw2rs 128 12.3 0.015 0.018 4.983 5.000 mp_allgather_i34 2507 14.6 1.875 4.957 1.875 4.957 mp_alltoall_d11v 2415 14.1 4.202 4.914 4.202 4.914 mp_waitany 11748 13.9 2.459 4.791 2.459 4.791 rs_pw_transfer_RS2PW_140 139 11.5 0.350 0.371 2.054 4.392 dbcsr_complete_redistribute 395 12.7 0.770 0.853 3.122 3.976 mp_sum_d 4470 12.1 2.596 3.925 2.596 3.925 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.766 3.811 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.426000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=791.000000, yerr=2.132007 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796578E+12 0.0% 0.0% 100.0% flops max/rank 2.906046E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500608 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 937.512960E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172869264 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58198. MP_Allreduce 11005 1007. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.045 179.343 179.346 qs_mol_dyn_low 1 2.0 0.006 0.030 178.833 178.845 qs_forces 11 3.9 0.004 0.005 178.702 178.705 qs_energies 11 4.9 0.002 0.007 171.982 171.992 scf_env_do_scf 11 5.9 0.001 0.002 156.026 156.027 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 120.145 120.145 velocity_verlet 10 3.0 0.001 0.002 114.564 114.567 dbcsr_multiply_generic 2485 12.5 0.177 0.184 82.216 83.307 qs_scf_new_mos 116 7.6 0.001 0.001 81.419 81.778 qs_scf_loop_do_ot 116 8.6 0.001 0.001 81.418 81.777 ot_scf_mini 116 9.6 0.003 0.004 77.265 77.681 multiply_cannon 2485 13.5 0.494 0.519 61.883 66.286 multiply_cannon_loop 2485 14.5 0.849 0.881 58.801 61.289 ot_mini 116 10.6 0.001 0.001 42.687 43.104 init_scf_loop 11 6.9 0.001 0.003 35.774 35.775 mp_waitall_1 169034 16.6 26.035 35.712 26.035 35.712 prepare_preconditioner 11 7.9 0.000 0.000 31.648 31.702 make_preconditioner 11 8.9 0.000 0.001 31.648 31.701 rebuild_ks_matrix 127 8.3 0.001 0.001 31.136 31.604 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 31.136 31.604 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.251 30.670 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.995 28.432 multiply_cannon_metrocomm3 19880 15.5 0.057 0.063 15.717 25.066 multiply_cannon_multrec 19880 15.5 13.255 16.038 22.046 24.893 qs_ot_get_derivative 116 11.6 0.001 0.002 22.851 23.271 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.947 21.008 apply_single 127 13.6 0.001 0.001 19.946 21.008 qs_ot_get_p 127 10.4 0.001 0.001 19.860 20.439 ot_diis_step 116 11.6 0.018 0.018 19.732 19.733 make_m2s 4970 13.5 0.080 0.086 15.318 16.251 make_images 4970 14.5 1.161 1.257 15.088 16.022 multiply_cannon_sync_h2d 19880 15.5 14.041 15.822 14.041 15.822 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.608 15.624 cp_fm_cholesky_invert 11 10.9 14.882 14.892 14.882 14.892 sum_up_and_integrate 127 10.3 0.133 0.144 14.839 14.866 integrate_v_rspace 127 11.3 0.004 0.004 14.707 14.732 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.601 14.656 calculate_rho_elec 127 8.7 0.129 0.144 14.600 14.655 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.574 14.575 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.314 11.336 cp_fm_diag_elpa_base 82 14.4 10.902 11.066 11.311 11.332 make_images_data 4970 15.5 0.059 0.068 9.620 11.049 init_scf_run 11 5.9 0.000 0.001 10.889 10.891 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.889 10.890 hybrid_alltoall_any 5155 16.4 0.431 1.981 8.295 10.054 density_rs2pw 127 9.7 0.006 0.007 7.416 9.565 multiply_cannon_metrocomm4 17395 15.5 0.063 0.073 3.479 9.402 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.987 9.291 pw_transfer 1535 11.6 0.086 0.103 9.076 9.175 mp_irecv_dv 49801 16.2 3.356 9.156 3.356 9.156 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.853 8.959 dbcsr_mm_accdrv_process 41158 16.2 4.606 5.420 8.258 8.375 fft_wrap_pw1pw2_140 519 13.2 1.407 1.433 7.794 7.911 grid_integrate_task_list 127 12.3 7.229 7.620 7.229 7.620 rs_pw_transfer 1038 11.9 0.013 0.014 5.454 7.609 wfi_extrapolate 11 7.9 0.001 0.001 7.591 7.591 cp_fm_cholesky_decompose 22 10.9 7.540 7.572 7.540 7.572 cp_fm_upper_to_full 104 14.8 5.767 7.306 5.767 7.306 dbcsr_complete_redistribute 393 12.7 1.161 1.189 4.721 6.482 fft3d_ps 1281 14.7 2.719 2.941 5.989 6.067 calculate_dm_sparse 127 9.5 0.001 0.001 5.919 6.047 grid_collocate_task_list 127 9.7 4.859 5.693 4.859 5.693 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 5.631 5.638 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.607 5.281 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.493 5.255 mp_alltoall_d11v 2401 14.1 4.645 5.196 4.645 5.196 potential_pw2rs 127 12.3 0.021 0.023 4.921 4.937 mp_allgather_i34 2485 14.5 1.616 4.881 1.616 4.881 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.716 4.865 mp_waitany 11660 13.9 2.410 4.660 2.410 4.660 mp_sum_l 7804 13.0 3.226 4.640 3.226 4.640 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.378 4.118 rs_pw_transfer_RS2PW_140 138 11.5 0.326 0.344 1.935 4.096 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.045 4.072 mp_alltoall_i22 712 14.1 1.976 3.897 1.976 3.897 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.778 3.779 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.642 3.682 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.346000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.636364, yerr=11.507094 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.140044E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+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 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57632. MP_Allreduce 11104 1087. MP_Sync 88 MP_Alltoall 1724 12509604. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.049 189.055 189.056 qs_mol_dyn_low 1 2.0 0.003 0.003 188.549 188.566 qs_forces 11 3.9 0.004 0.005 188.442 188.451 qs_energies 11 4.9 0.008 0.055 181.245 181.258 scf_env_do_scf 11 5.9 0.001 0.001 164.324 164.331 velocity_verlet 10 3.0 0.002 0.010 125.679 125.682 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 118.051 118.052 dbcsr_multiply_generic 2529 12.6 0.188 0.194 79.984 80.621 qs_scf_new_mos 118 7.6 0.001 0.001 80.045 80.371 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.044 80.370 ot_scf_mini 118 9.6 0.003 0.004 75.524 75.818 multiply_cannon 2529 13.6 0.563 0.610 55.405 57.773 multiply_cannon_loop 2529 14.6 1.191 1.218 51.651 53.235 init_scf_loop 11 6.9 0.001 0.005 46.154 46.155 ot_mini 118 10.6 0.001 0.001 42.675 42.968 prepare_preconditioner 11 7.9 0.000 0.000 42.029 42.058 make_preconditioner 11 8.9 0.000 0.001 42.029 42.058 make_full_inverse_cholesky 11 9.9 0.000 0.001 35.696 40.711 multiply_cannon_multrec 30348 15.6 14.311 19.599 26.498 31.280 rebuild_ks_matrix 129 8.3 0.001 0.001 30.209 30.428 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 30.208 30.427 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.251 27.453 mp_waitall_1 149172 16.7 17.317 27.141 17.317 27.141 qs_ot_get_derivative 118 11.6 0.002 0.002 22.938 23.229 make_m2s 5058 13.6 0.097 0.102 20.145 20.889 make_images 5058 14.6 1.955 2.248 19.835 20.580 ot_diis_step 118 11.6 0.018 0.019 19.604 19.606 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.114 19.590 apply_single 129 13.6 0.001 0.001 19.114 19.589 qs_ot_get_p 129 10.4 0.001 0.001 19.081 19.415 cp_fm_upper_to_full 106 14.8 11.426 16.835 11.426 16.835 cp_fm_cholesky_invert 11 10.9 16.068 16.076 16.068 16.076 multiply_cannon_metrocomm3 30348 15.6 0.047 0.050 6.404 15.327 qs_ot_p2m_diag 84 11.4 0.346 0.394 14.910 14.962 sum_up_and_integrate 129 10.3 0.141 0.154 14.904 14.935 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.773 14.818 calculate_rho_elec 129 8.7 0.174 0.190 14.773 14.817 integrate_v_rspace 129 11.3 0.004 0.004 14.763 14.799 cp_dbcsr_syevd 84 12.4 0.005 0.007 13.633 13.634 dbcsr_complete_redistribute 397 12.7 1.497 1.621 8.882 12.638 multiply_cannon_sync_h2d 30348 15.6 11.794 12.467 11.794 12.467 make_images_data 5058 15.6 0.063 0.069 10.814 12.348 dbcsr_mm_accdrv_process 62780 16.2 7.508 8.567 11.760 12.248 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.539 11.292 hybrid_alltoall_any 5245 16.5 0.529 2.239 9.768 11.051 init_scf_run 11 5.9 0.000 0.001 10.978 10.979 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.978 10.979 cp_fm_diag_elpa 84 13.4 0.001 0.001 10.509 10.521 cp_fm_diag_elpa_base 84 14.4 9.535 9.863 10.501 10.511 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.310 9.983 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.585 9.797 pw_transfer 1559 11.6 0.087 0.104 9.355 9.431 mp_alltoall_i22 720 14.1 5.590 9.325 5.590 9.325 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.127 9.207 density_rs2pw 129 9.7 0.006 0.008 7.112 8.633 fft_wrap_pw1pw2_140 527 13.2 1.576 1.604 8.106 8.192 grid_integrate_task_list 129 12.3 7.538 8.053 7.538 8.053 wfi_extrapolate 11 7.9 0.001 0.001 7.645 7.645 cp_fm_cholesky_decompose 22 10.9 7.479 7.591 7.479 7.591 multiply_cannon_metrocomm4 25290 15.6 0.084 0.097 2.783 7.109 mp_irecv_dv 76751 16.2 2.628 6.832 2.628 6.832 calculate_dm_sparse 129 9.5 0.001 0.001 6.358 6.472 rs_pw_transfer 1054 12.0 0.013 0.014 4.692 6.278 fft3d_ps 1301 14.7 2.865 2.951 6.014 6.075 grid_collocate_task_list 129 9.7 5.107 5.873 5.107 5.873 mp_alltoall_d11v 2429 14.1 4.924 5.659 4.924 5.659 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.477 5.547 potential_pw2rs 129 12.3 0.024 0.024 4.594 4.614 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.433 4.497 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.446 4.446 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.345 4.429 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.196 4.252 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.056000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1072.636364, yerr=19.518163 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410020794368 0.0% 0.0% 100.0% flops 32 x 32 x 32 1947767668736 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957875093504 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963540389888 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714619674624 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 11444697722880 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019185291264 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019185291264 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624869085184 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.820203E+12 0.0% 0.0% 100.0% flops max/rank 5.821533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705859104 0.0% 0.0% 100.0% number of processed stacks 1948544 0.0% 0.0% 100.0% average stack size 0.0 0.0 3441.5 marketing flops 143.531365E+12 ------------------------------------------------------------------------------- # multiplications 2496 max memory usage/rank 1.493553E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 239616 MPI messages size (bytes): total size 1.321658E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.515732E+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 113856 59693334528 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108641296 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8885 51. MP_Alltoall 9606 802511. MP_ISend 39892 2096308. MP_IRecv 39892 2095413. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3951 58945. MP_Allreduce 10875 1179. MP_Sync 86 MP_Alltoall 1700 18828285. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 175.005 175.006 qs_mol_dyn_low 1 2.0 0.003 0.003 174.625 174.639 qs_forces 11 3.9 0.004 0.005 174.514 174.521 qs_energies 11 4.9 0.001 0.001 166.906 166.915 scf_env_do_scf 11 5.9 0.001 0.001 149.637 149.643 velocity_verlet 10 3.0 0.001 0.001 114.315 114.319 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 113.522 113.523 qs_scf_new_mos 116 7.6 0.001 0.001 75.100 75.197 qs_scf_loop_do_ot 116 8.6 0.001 0.001 75.099 75.196 dbcsr_multiply_generic 2496 12.6 0.178 0.190 74.368 75.001 ot_scf_mini 116 9.6 0.003 0.004 70.713 70.807 multiply_cannon 2496 13.6 0.578 0.613 54.506 58.531 multiply_cannon_loop 2496 14.6 0.444 0.458 49.816 51.097 ot_mini 116 10.6 0.001 0.001 39.853 39.968 init_scf_loop 11 6.9 0.000 0.000 35.968 35.969 mp_waitall_1 125208 16.7 26.318 34.129 26.318 34.129 prepare_preconditioner 11 7.9 0.000 0.000 31.982 32.020 make_preconditioner 11 8.9 0.000 0.000 31.982 32.019 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.878 30.146 rebuild_ks_matrix 127 8.3 0.001 0.001 29.829 29.961 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 29.828 29.961 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.049 27.170 multiply_cannon_multrec 9984 15.6 10.340 15.967 17.553 21.668 multiply_cannon_metrocomm3 9984 15.6 0.023 0.024 12.780 19.965 qs_ot_get_derivative 116 11.6 0.001 0.002 19.838 19.940 ot_diis_step 116 11.6 0.020 0.020 19.936 19.937 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.495 19.885 apply_single 127 13.6 0.001 0.001 19.495 19.885 make_m2s 4992 13.6 0.066 0.069 16.160 18.564 cp_fm_cholesky_invert 11 10.9 18.257 18.263 18.257 18.263 make_images 4992 14.6 2.287 2.749 15.856 18.261 qs_ot_get_p 127 10.4 0.001 0.001 17.949 18.084 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.305 15.344 calculate_rho_elec 127 8.7 0.254 0.265 15.304 15.343 sum_up_and_integrate 127 10.3 0.178 0.188 14.996 15.043 integrate_v_rspace 127 11.3 0.004 0.004 14.817 14.873 qs_ot_p2m_diag 82 11.4 0.489 0.495 14.110 14.128 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.927 12.929 make_images_data 4992 15.6 0.051 0.061 9.816 12.398 hybrid_alltoall_any 5177 16.4 0.809 3.782 9.624 12.230 multiply_cannon_sync_h2d 9984 15.6 11.445 11.972 11.445 11.972 init_scf_run 11 5.9 0.000 0.001 10.416 10.417 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.416 10.417 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.908 9.921 cp_fm_diag_elpa_base 82 14.4 9.673 9.747 9.905 9.917 pw_transfer 1535 11.6 0.086 0.097 9.497 9.524 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.273 9.306 fft_wrap_pw1pw2_140 519 13.2 1.902 1.943 8.200 8.238 cp_fm_cholesky_decompose 22 10.9 8.050 8.153 8.050 8.153 grid_integrate_task_list 127 12.3 7.726 8.100 7.726 8.100 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.963 8.041 multiply_cannon_metrocomm1 9984 15.6 0.028 0.028 4.426 7.811 density_rs2pw 127 9.7 0.006 0.006 6.888 7.764 wfi_extrapolate 11 7.9 0.001 0.001 7.484 7.485 dbcsr_mm_accdrv_process 20634 16.1 2.628 3.445 6.849 7.469 mp_allgather_i34 2496 14.6 2.902 7.042 2.902 7.042 calculate_dm_sparse 127 9.5 0.001 0.001 6.043 6.124 grid_collocate_task_list 127 9.7 5.352 6.015 5.352 6.015 mp_alltoall_d11v 2401 14.1 5.077 6.011 5.077 6.011 fft3d_ps 1281 14.7 2.740 2.822 5.770 5.809 multiply_cannon_metrocomm4 7488 15.6 0.024 0.028 1.855 5.756 mp_irecv_dv 28706 15.9 1.818 5.665 1.818 5.665 dbcsr_complete_redistribute 393 12.7 2.104 2.163 5.149 5.545 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.317 5.318 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.194 5.208 rs_pw_transfer 1038 11.9 0.012 0.013 4.188 5.109 potential_pw2rs 127 12.3 0.027 0.027 4.465 4.487 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.108 4.162 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.562 3.871 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.750 3.795 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.370 3.693 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.678 3.690 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.552 3.653 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.497 3.532 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=175.006000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1391.181818, yerr=50.552975 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 2.918040E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3975 59529. MP_Allreduce 10935 1516. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.042 298.985 298.986 qs_mol_dyn_low 1 2.0 0.003 0.003 298.456 298.468 qs_forces 11 3.9 0.004 0.005 298.357 298.361 qs_energies 11 4.9 0.001 0.001 288.971 288.979 scf_env_do_scf 11 5.9 0.001 0.001 266.672 266.683 velocity_verlet 10 3.0 0.001 0.001 214.495 214.503 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 141.680 141.684 init_scf_loop 11 6.9 0.000 0.000 124.737 124.742 prepare_preconditioner 11 7.9 0.000 0.000 119.613 119.641 make_preconditioner 11 8.9 0.000 0.000 119.613 119.641 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.917 116.748 qs_scf_new_mos 116 7.6 0.001 0.001 91.096 91.171 qs_scf_loop_do_ot 116 8.6 0.001 0.001 91.095 91.171 ot_scf_mini 116 9.6 0.004 0.004 86.340 86.378 dbcsr_multiply_generic 2485 12.5 0.209 0.220 83.655 84.290 cp_fm_upper_to_full 104 14.8 52.776 75.387 52.776 75.387 multiply_cannon 2485 13.5 0.700 0.769 58.440 59.169 multiply_cannon_loop 2485 14.5 0.467 0.474 54.651 56.121 ot_mini 116 10.6 0.001 0.001 44.720 44.753 dbcsr_complete_redistribute 393 12.7 3.987 4.035 29.354 42.014 copy_fm_to_dbcsr 208 11.6 0.002 0.002 25.985 38.675 rebuild_ks_matrix 127 8.3 0.001 0.001 38.270 38.343 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 38.270 38.342 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.652 36.217 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.254 35.323 mp_alltoall_i22 712 14.1 21.429 34.334 21.429 34.334 cp_fm_cholesky_invert 11 10.9 33.761 33.767 33.761 33.767 mp_waitall_1 102768 16.8 28.886 32.356 28.886 32.356 qs_ot_get_p 127 10.4 0.001 0.001 26.100 26.173 qs_ot_get_derivative 116 11.6 0.002 0.002 24.250 24.291 qs_ot_p2m_diag 82 11.4 0.867 0.871 22.006 22.034 make_m2s 4970 13.5 0.076 0.079 20.512 21.562 make_images 4970 14.5 3.752 3.917 20.036 21.084 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.482 20.494 calculate_rho_elec 127 8.7 0.478 0.478 20.481 20.493 ot_diis_step 116 11.6 0.022 0.022 20.430 20.430 cp_dbcsr_syevd 82 12.4 0.006 0.006 20.280 20.286 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 18.830 20.268 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.738 19.964 apply_single 127 13.6 0.001 0.001 19.738 19.964 sum_up_and_integrate 127 10.3 0.319 0.322 19.610 19.702 integrate_v_rspace 127 11.3 0.004 0.004 19.291 19.380 multiply_cannon_multrec 9940 15.5 10.396 12.190 17.735 17.828 cp_fm_diag_elpa 82 13.4 0.000 0.000 17.075 17.076 cp_fm_diag_elpa_base 82 14.4 12.760 14.330 17.070 17.071 multiply_cannon_sync_h2d 9940 15.5 15.539 15.550 15.539 15.550 hybrid_alltoall_any 5155 16.4 1.288 3.008 11.355 13.193 make_images_data 4970 15.5 0.059 0.064 11.251 13.115 init_scf_run 11 5.9 0.000 0.001 12.261 12.261 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.261 12.261 pw_transfer 1535 11.6 0.092 0.093 11.456 11.467 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 11.224 11.233 fft_wrap_pw1pw2_140 519 13.2 3.054 3.072 9.932 9.945 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.401 9.434 mp_alltoall_d11v 2401 14.1 8.425 9.403 8.425 9.403 wfi_extrapolate 11 7.9 0.001 0.001 9.184 9.184 cp_fm_cholesky_decompose 22 10.9 9.075 9.116 9.075 9.116 dbcsr_mm_accdrv_process 20590 16.0 3.853 5.554 7.104 8.957 grid_integrate_task_list 127 12.3 8.512 8.675 8.512 8.675 density_rs2pw 127 9.7 0.006 0.006 8.038 8.166 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.023 8.024 calculate_dm_sparse 127 9.5 0.001 0.001 6.598 6.653 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.355 6.391 rs_scatter_matrices 138 9.7 3.724 4.724 6.109 6.345 fft3d_ps 1281 14.7 2.823 2.833 6.327 6.342 grid_collocate_task_list 127 9.7 6.313 6.342 6.313 6.342 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.062 6.154 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=298.986000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2581.000000, yerr=175.141501 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 1.262080E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 42077576. 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 0.058 85.231 85.249 qs_energies 1 2.0 0.000 0.000 84.785 84.792 ls_scf 1 3.0 0.000 0.000 83.882 83.889 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.755 72.967 multiply_cannon 111 7.7 0.018 0.020 56.024 57.339 multiply_cannon_loop 111 8.7 0.206 0.217 52.549 54.070 ls_scf_main 1 4.0 0.000 0.000 52.428 52.440 density_matrix_trs4 2 5.0 0.002 0.003 46.871 46.957 ls_scf_init_scf 1 4.0 0.000 0.000 28.398 28.399 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.273 27.335 mp_waitall_1 11031 10.9 22.721 25.287 22.721 25.287 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.179 25.199 multiply_cannon_multrec 2664 9.7 8.169 8.965 15.458 17.240 multiply_cannon_sync_h2d 2664 9.7 13.510 15.387 13.510 15.387 make_m2s 222 7.7 0.008 0.011 13.066 13.624 make_images 222 8.7 0.100 0.110 13.044 13.602 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.921 12.446 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.422 8.472 make_images_data 222 9.7 0.004 0.005 7.678 8.211 hybrid_alltoall_any 227 10.6 0.215 1.833 6.567 7.914 dbcsr_mm_accdrv_process 4760 10.4 0.507 0.607 6.910 7.859 dbcsr_mm_accdrv_process_sort 4760 11.4 6.204 7.078 6.204 7.078 calculate_norms 4752 9.8 5.497 6.095 5.497 6.095 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.061 5.173 mp_sum_l 807 5.4 3.140 4.407 3.140 4.407 arnoldi_extremal 4 6.8 0.000 0.000 3.391 3.417 arnoldi_normal_ev 4 7.8 0.001 0.003 3.391 3.417 make_images_sizes 222 9.7 0.000 0.000 0.741 3.353 mp_alltoall_i44 222 10.7 0.741 3.353 0.741 3.353 build_subspace 16 8.4 0.009 0.012 3.295 3.297 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.341 3.195 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.060 3.189 mp_irecv_dv 6231 10.9 2.043 3.167 2.043 3.167 ls_scf_post 1 4.0 0.000 0.000 3.056 3.063 ls_scf_store_result 1 5.0 0.000 0.000 2.879 2.915 dbcsr_special_finalize 555 9.7 0.005 0.005 2.300 2.729 dbcsr_merge_single_wm 555 10.7 0.460 0.607 2.292 2.721 make_images_pack 222 9.7 2.200 2.618 2.201 2.620 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.377 2.612 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.454 2.069 2.456 dbcsr_sort_data 658 11.4 2.090 2.443 2.090 2.443 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.307 2.425 buffer_matrices_ensure_size 222 8.7 1.755 2.098 1.755 2.098 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.816 1.817 rebuild_ks_matrix 3 7.3 0.000 0.000 1.807 1.808 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.807 1.808 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.249000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1133.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 2.155704E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.039 90.812 90.814 qs_energies 1 2.0 0.000 0.000 90.378 90.382 ls_scf 1 3.0 0.000 0.000 89.063 89.066 dbcsr_multiply_generic 111 6.7 0.016 0.018 75.085 75.381 multiply_cannon 111 7.7 0.028 0.040 53.006 57.270 ls_scf_main 1 4.0 0.000 0.000 54.884 54.892 multiply_cannon_loop 111 8.7 0.116 0.123 49.775 53.162 density_matrix_trs4 2 5.0 0.002 0.003 49.193 49.364 ls_scf_init_scf 1 4.0 0.000 0.000 30.686 30.686 mp_waitall_1 9105 10.9 21.002 29.909 21.002 29.909 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.500 29.610 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.063 27.075 multiply_cannon_multrec 1332 9.7 13.183 16.501 22.404 26.309 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.516 21.941 make_m2s 222 7.7 0.006 0.008 15.475 16.078 make_images 222 8.7 1.575 1.923 15.445 16.050 dbcsr_mm_accdrv_process 4041 10.4 0.292 0.468 8.823 10.340 dbcsr_mm_accdrv_process_sort 4041 11.4 8.408 9.910 8.408 9.910 make_images_data 222 9.7 0.004 0.004 8.924 9.858 hybrid_alltoall_any 227 10.6 0.522 2.447 8.280 9.310 mp_sum_l 807 5.4 5.286 8.334 5.286 8.334 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.217 7.704 mp_irecv_dv 3311 11.0 3.197 7.642 3.197 7.642 calculate_norms 2376 9.8 6.013 6.716 6.013 6.716 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.105 6.675 multiply_cannon_sync_h2d 1332 9.7 4.814 6.088 4.814 6.088 apply_matrix_preconditioner 6 5.3 0.001 0.002 5.040 5.223 arnoldi_extremal 4 6.8 0.000 0.000 4.643 4.667 arnoldi_normal_ev 4 7.8 0.001 0.005 4.643 4.667 build_subspace 16 8.4 0.014 0.021 4.373 4.375 ls_scf_post 1 4.0 0.000 0.000 3.493 3.498 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.138 3.363 ls_scf_store_result 1 5.0 0.000 0.000 3.206 3.319 dbcsr_matrix_vector_mult_local 304 10.0 2.736 3.220 2.738 3.221 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.194 2.812 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.582 2.666 mp_allgather_i34 111 8.7 0.929 2.445 0.929 2.445 make_images_pack 222 9.7 2.038 2.441 2.040 2.443 dbcsr_sort_data 436 11.2 1.816 2.048 1.816 2.048 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.868 1.870 rebuild_ks_matrix 3 7.3 0.000 0.000 1.855 1.857 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.855 1.857 dbcsr_data_new 4174 10.1 1.613 1.831 1.613 1.831 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.814000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1719.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 2.746003E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.042 94.573 94.574 qs_energies 1 2.0 0.000 0.000 94.020 94.026 ls_scf 1 3.0 0.000 0.000 92.622 92.628 dbcsr_multiply_generic 111 6.7 0.016 0.016 77.376 77.745 ls_scf_main 1 4.0 0.000 0.000 58.251 58.256 multiply_cannon 111 7.7 0.039 0.077 53.171 57.656 multiply_cannon_loop 111 8.7 0.100 0.106 49.542 53.255 density_matrix_trs4 2 5.0 0.002 0.003 52.303 52.439 mp_waitall_1 7281 11.0 24.354 34.097 24.354 34.097 ls_scf_init_scf 1 4.0 0.000 0.000 30.793 30.795 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.622 29.705 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.223 27.235 multiply_cannon_multrec 888 9.7 12.575 15.169 21.088 24.061 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.439 22.647 make_m2s 222 7.7 0.006 0.007 17.364 18.622 make_images 222 8.7 1.968 2.288 17.325 18.580 make_images_data 222 9.7 0.003 0.004 9.973 11.099 hybrid_alltoall_any 227 10.6 0.620 2.859 9.610 11.027 mp_sum_l 807 5.4 5.284 9.443 5.284 9.443 dbcsr_mm_accdrv_process 3754 10.4 0.239 0.417 8.044 9.294 dbcsr_mm_accdrv_process_sort 3754 11.4 7.674 8.877 7.674 8.877 multiply_cannon_sync_h2d 888 9.7 6.025 7.538 6.025 7.538 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.115 7.398 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.453 6.949 mp_irecv_dv 2335 11.1 2.437 6.898 2.437 6.898 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.562 6.419 arnoldi_extremal 4 6.8 0.000 0.000 5.106 5.122 arnoldi_normal_ev 4 7.8 0.001 0.005 5.106 5.121 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.940 5.115 build_subspace 16 8.4 0.014 0.020 4.801 4.808 calculate_norms 1584 9.8 4.329 4.747 4.329 4.747 mp_allgather_i34 111 8.7 1.466 3.888 1.466 3.888 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.454 3.788 dbcsr_matrix_vector_mult_local 304 10.0 3.016 3.591 3.018 3.593 ls_scf_post 1 4.0 0.000 0.000 3.578 3.586 ls_scf_store_result 1 5.0 0.000 0.000 3.316 3.409 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.822 2.941 make_images_sizes 222 9.7 0.000 0.000 1.065 2.150 mp_alltoall_i44 222 10.7 1.065 2.150 1.065 2.150 dbcsr_sort_data 325 11.1 1.881 2.134 1.881 2.134 make_images_pack 222 9.7 1.820 2.122 1.823 2.125 dbcsr_data_release 9322 10.9 1.302 1.998 1.302 1.998 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.906 1.908 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.574000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2181.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 3.387838E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.058 0.090 96.720 96.721 qs_energies 1 2.0 0.000 0.000 95.993 96.026 ls_scf 1 3.0 0.000 0.001 94.327 94.339 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.075 78.329 ls_scf_main 1 4.0 0.000 0.003 58.583 58.585 multiply_cannon 111 7.7 0.052 0.105 51.304 56.158 density_matrix_trs4 2 5.0 0.002 0.003 52.498 52.628 multiply_cannon_loop 111 8.7 0.115 0.125 46.233 49.869 ls_scf_init_scf 1 4.0 0.000 0.002 32.499 32.500 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.277 31.346 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.807 28.820 mp_waitall_1 6369 11.0 22.322 28.770 22.322 28.770 multiply_cannon_multrec 1332 9.7 14.214 17.695 22.058 24.883 make_m2s 222 7.7 0.006 0.008 20.995 22.419 make_images 222 8.7 3.132 3.596 20.945 22.372 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.009 17.392 make_images_data 222 9.7 0.004 0.004 11.697 13.295 hybrid_alltoall_any 227 10.6 0.796 3.752 11.076 12.961 dbcsr_mm_accdrv_process 3641 10.4 0.212 0.406 7.478 8.985 dbcsr_mm_accdrv_process_sort 3641 11.4 7.104 8.566 7.104 8.566 mp_sum_l 807 5.4 4.208 7.583 4.208 7.583 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.074 6.137 multiply_cannon_sync_h2d 1332 9.7 5.507 6.113 5.507 6.113 mp_irecv_dv 3229 10.9 2.051 6.058 2.051 6.058 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.271 5.957 arnoldi_extremal 4 6.8 0.000 0.000 5.276 5.290 arnoldi_normal_ev 4 7.8 0.001 0.004 5.276 5.290 build_subspace 16 8.4 0.014 0.021 4.932 4.942 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.444 4.813 mp_allgather_i34 111 8.7 2.185 4.804 2.185 4.804 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.528 4.723 calculate_norms 2376 9.8 4.197 4.522 4.197 4.522 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.605 3.878 dbcsr_matrix_vector_mult_local 304 10.0 3.179 3.674 3.181 3.676 dbcsr_sort_data 658 11.4 3.114 3.378 3.114 3.378 ls_scf_post 1 4.0 0.003 0.011 3.246 3.256 dbcsr_special_finalize 555 9.7 0.006 0.007 2.868 3.197 dbcsr_merge_single_wm 555 10.7 0.540 0.659 2.859 3.189 ls_scf_store_result 1 5.0 0.000 0.000 2.979 3.042 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.995 3.038 dbcsr_data_release 10477 10.7 1.574 2.383 1.574 2.383 dbcsr_finalize 304 7.8 0.049 0.061 1.792 1.957 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.953 1.954 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.721000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 4.674896E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.055 99.650 99.651 qs_energies 1 2.0 0.000 0.000 98.877 98.883 ls_scf 1 3.0 0.000 0.000 96.953 96.964 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.460 78.671 ls_scf_main 1 4.0 0.000 0.000 62.532 62.533 multiply_cannon 111 7.7 0.087 0.153 55.491 60.274 density_matrix_trs4 2 5.0 0.002 0.003 55.320 55.396 multiply_cannon_loop 111 8.7 0.069 0.076 51.065 53.479 mp_waitall_1 5436 11.0 27.036 31.947 27.036 31.947 ls_scf_init_scf 1 4.0 0.000 0.000 30.860 30.864 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.632 29.667 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.462 27.471 multiply_cannon_multrec 444 9.7 14.087 16.060 21.117 23.600 make_m2s 222 7.7 0.004 0.005 17.950 20.389 make_images 222 8.7 3.730 4.413 17.888 20.330 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.493 16.456 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.087 15.439 make_images_data 222 9.7 0.003 0.004 10.255 12.537 hybrid_alltoall_any 227 10.6 0.787 3.783 9.987 12.410 multiply_cannon_sync_h2d 444 9.7 6.532 7.982 6.532 7.982 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.343 6.732 7.873 dbcsr_mm_accdrv_process_sort 3003 11.4 6.415 7.520 6.415 7.520 mp_allgather_i34 111 8.7 2.664 7.006 2.664 7.006 arnoldi_extremal 4 6.8 0.000 0.000 5.877 5.888 arnoldi_normal_ev 4 7.8 0.001 0.004 5.877 5.888 build_subspace 16 8.4 0.015 0.020 5.484 5.496 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.565 4.751 mp_sum_l 807 5.4 3.067 4.718 3.067 4.718 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.172 4.371 dbcsr_matrix_vector_mult_local 304 10.0 3.687 4.155 3.689 4.157 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.665 3.998 mp_irecv_dv 1241 11.2 1.647 3.972 1.647 3.972 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.573 3.698 calculate_norms 792 9.8 3.525 3.678 3.525 3.678 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.140 3.666 make_images_sizes 222 9.7 0.000 0.000 1.037 3.661 mp_alltoall_i44 222 10.7 1.037 3.660 1.037 3.660 ls_scf_post 1 4.0 0.000 0.000 3.562 3.568 ls_scf_store_result 1 5.0 0.000 0.000 3.346 3.386 dbcsr_finalize 304 7.8 0.062 0.078 2.192 2.277 dbcsr_merge_all 275 8.9 0.472 0.526 2.046 2.115 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.068 2.070 rebuild_ks_matrix 3 7.3 0.000 0.000 2.036 2.038 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.036 2.038 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.651000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3647.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_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 8.747516E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.076 0.095 108.203 108.205 qs_energies 1 2.0 0.000 0.000 106.774 106.795 ls_scf 1 3.0 0.000 0.000 103.871 103.892 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.481 77.591 ls_scf_main 1 4.0 0.000 0.000 65.919 65.920 density_matrix_trs4 2 5.0 0.002 0.003 56.732 56.788 multiply_cannon 111 7.7 0.182 0.337 49.771 51.287 multiply_cannon_loop 111 8.7 0.068 0.070 46.429 47.579 ls_scf_init_scf 1 4.0 0.000 0.000 34.270 34.271 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.716 32.733 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.882 29.894 mp_waitall_1 4527 11.1 22.435 26.060 22.435 26.060 make_m2s 222 7.7 0.005 0.005 24.047 24.917 make_images 222 8.7 4.598 4.983 23.941 24.809 multiply_cannon_multrec 444 9.7 17.822 18.583 22.413 22.957 hybrid_alltoall_any 227 10.6 1.661 3.637 13.045 15.964 make_images_data 222 9.7 0.003 0.003 13.292 15.631 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.541 11.373 multiply_cannon_sync_h2d 444 9.7 8.850 8.900 8.850 8.900 arnoldi_extremal 4 6.8 0.000 0.000 7.410 7.427 arnoldi_normal_ev 4 7.8 0.002 0.009 7.410 7.427 build_subspace 16 8.4 0.026 0.036 6.853 6.864 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.476 5.637 dbcsr_matrix_vector_mult_local 304 10.0 5.016 5.323 5.018 5.325 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.028 5.268 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.131 5.223 dbcsr_mm_accdrv_process 1814 10.4 0.206 0.321 4.422 4.556 dbcsr_mm_accdrv_process_sort 1814 11.4 4.123 4.260 4.123 4.260 ls_scf_post 1 4.0 0.000 0.000 3.682 3.701 make_images_sizes 222 9.7 0.000 0.000 1.429 3.526 mp_alltoall_i44 222 10.7 1.428 3.525 1.428 3.525 ls_scf_store_result 1 5.0 0.000 0.000 3.435 3.445 calculate_norms 792 9.8 3.237 3.275 3.237 3.275 dbcsr_finalize 304 7.8 0.082 0.089 3.083 3.161 mp_allgather_i34 111 8.7 0.988 3.006 0.988 3.006 dbcsr_merge_all 275 8.9 0.889 0.915 2.869 2.942 qs_energies_init_hamiltonians 1 3.0 0.005 0.011 2.873 2.873 dbcsr_complete_redistribute 5 7.6 1.426 1.464 2.775 2.861 dbcsr_data_release 12724 10.6 2.324 2.858 2.324 2.858 matrix_ls_to_qs 2 6.0 0.000 0.000 2.403 2.510 dbcsr_sort_data 325 11.1 2.438 2.499 2.438 2.499 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.458 2.460 rebuild_ks_matrix 3 7.3 0.000 0.000 2.392 2.394 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.392 2.394 dbcsr_new_transposed 4 7.5 0.244 0.252 2.286 2.297 dbcsr_frobenius_norm 74 6.6 2.057 2.129 2.197 2.234 dbcsr_add_d 103 6.2 0.000 0.000 2.131 2.199 dbcsr_add_anytype 103 7.2 0.859 0.890 2.131 2.199 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.205000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6874.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5e5e632f13ad4e19c3cbd0edda3e878201ae6b85_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 586.125312E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 1096896883. 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 0.037 0.117 284.189 284.191 qs_mol_dyn_low 1 2.0 0.004 0.022 283.197 283.217 qs_forces 5 3.8 0.005 0.037 283.039 283.044 qs_energies 5 4.8 0.001 0.011 279.612 279.634 scf_env_do_scf 5 5.8 0.001 0.012 265.330 265.332 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 230.526 230.527 qs_scf_new_mos 105 7.6 0.000 0.001 179.807 180.083 qs_scf_loop_do_ot 105 8.6 0.001 0.001 179.806 180.082 ot_scf_mini 105 9.6 0.003 0.003 169.739 169.964 dbcsr_multiply_generic 1445 12.2 0.124 0.132 134.922 135.969 velocity_verlet 4 3.0 0.001 0.058 120.072 120.073 multiply_cannon 1445 13.2 0.278 0.291 113.902 117.999 multiply_cannon_loop 1445 14.2 2.357 2.489 111.388 113.935 qs_ot_get_p 112 10.4 0.001 0.001 77.301 77.614 qs_ot_p2m_diag 40 11.0 0.020 0.030 65.152 65.263 ot_mini 105 10.6 0.001 0.002 62.138 62.266 cp_dbcsr_syevd 40 12.0 0.002 0.002 61.750 61.752 cp_fm_syevd 40 13.0 0.000 0.000 55.695 55.839 cp_fm_redistribute_end 40 14.0 25.143 50.178 25.151 50.183 cp_fm_syevd_base 40 14.0 25.015 50.051 25.015 50.051 mp_waitall_1 488190 16.1 37.950 47.333 37.950 47.333 multiply_cannon_multrec 69360 15.2 31.562 36.979 39.269 44.931 qs_ot_get_derivative 55 11.6 0.001 0.001 40.303 40.484 multiply_cannon_metrocomm3 69360 15.2 0.191 0.203 25.893 37.778 multiply_cannon_sync_h2d 69360 15.2 30.431 34.807 30.431 34.807 init_scf_loop 7 6.6 0.000 0.000 34.736 34.738 rebuild_ks_matrix 110 8.4 0.000 0.000 33.166 33.357 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.013 33.165 33.357 qs_ks_update_qs_env 112 7.6 0.001 0.001 30.465 30.637 prepare_preconditioner 7 7.6 0.000 0.000 29.173 29.205 make_preconditioner 7 8.6 0.000 0.000 29.173 29.205 qs_rho_update_rho_low 110 7.6 0.001 0.002 24.248 24.488 calculate_rho_elec 110 8.6 0.030 0.033 24.247 24.487 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.161 23.411 apply_single 62 13.6 0.000 0.000 23.161 23.411 rs_pw_transfer 690 11.5 0.011 0.012 20.224 21.592 ot_new_cg_direction 55 11.6 0.001 0.003 21.108 21.109 make_full_inverse_cholesky 7 9.6 0.000 0.000 20.709 20.782 density_rs2pw 110 9.6 0.006 0.007 17.823 19.184 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.026 15.275 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.636 14.736 cp_fm_cholesky_invert 7 10.6 14.157 14.181 14.157 14.181 pw_transfer 1645 12.4 0.085 0.111 13.267 13.544 mp_sum_l 4684 12.4 12.547 13.519 12.547 13.519 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 13.123 13.404 sum_up_and_integrate 60 10.3 0.028 0.031 12.131 12.140 integrate_v_rspace 60 11.3 0.002 0.003 12.103 12.111 calculate_dm_sparse 110 9.5 0.000 0.001 11.719 11.932 init_scf_run 5 5.8 0.000 0.001 11.465 11.466 scf_env_initial_rho_setup 5 6.8 0.001 0.002 11.465 11.466 fft_wrap_pw1pw2_240 915 15.0 1.217 1.312 10.934 11.202 qs_vxc_create 110 10.4 0.002 0.004 10.938 11.002 check_diag 80 13.5 8.586 8.853 10.800 10.954 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.677 10.749 multiply_cannon_metrocomm1 69360 15.2 0.089 0.094 4.662 9.575 fft3d_pb 915 16.0 2.389 2.683 8.960 9.326 make_m2s 2890 13.2 0.076 0.082 8.054 8.620 make_images 2890 14.2 0.243 0.263 7.952 8.516 dbcsr_mm_accdrv_process 154766 15.8 3.947 4.158 7.578 8.430 make_full_single_inverse 7 9.6 0.001 0.001 8.116 8.148 rs_pw_transfer_RS2PW_30 110 11.6 1.555 1.635 7.456 8.105 potential_pw2rs 60 12.3 0.003 0.003 7.900 7.980 xc_rho_set_and_dset_create 110 12.4 0.076 0.097 7.588 7.839 mp_sendrecv_dv 168740 12.6 7.338 7.515 7.338 7.515 xc_vxc_pw_create 60 11.3 0.038 0.049 7.343 7.405 xc_pw_derive 510 13.4 0.006 0.007 6.612 6.675 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.627 6.641 mp_alltoall_z22v 2340 17.7 6.080 6.621 6.080 6.621 acc_transpose_blocks 69360 15.2 0.351 0.371 5.964 6.342 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.150 6.210 calculate_first_density_matrix 1 7.0 0.000 0.003 6.147 6.163 cp_fm_cholesky_decompose 14 10.2 5.992 5.999 5.992 5.999 mp_waitany 7680 13.5 4.623 5.913 4.623 5.913 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=284.191000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.800000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 5e5e632f13ad4e19c3cbd0edda3e878201ae6b85 Summary: empty Status: OK