=== 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: f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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.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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/01 job id: 47716588 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/02 job id: 47716589 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/03 job id: 47716590 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/04 job id: 47716591 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/05 job id: 47716593 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/06 job id: 47716594 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/07 job id: 47716595 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/08 job id: 47716596 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/09 job id: 47716597 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/10 job id: 47716599 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/11 job id: 47716600 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/12 job id: 47716601 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/13 job id: 47716602 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/14 job id: 47716605 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/15 job id: 47716608 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/16 job id: 47716613 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/17 job id: 47716615 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/18 job id: 47716616 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/19 job id: 47716617 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/20 job id: 47716621 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/21 job id: 47716622 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/22 job id: 47716623 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/23 job id: 47716624 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/24 job id: 47716626 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/25 job id: 47716627 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/26 job id: 47716628 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/27 job id: 47716629 --- 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/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.035 133.656 133.657 farming_run 1 2.0 133.217 133.219 133.627 133.630 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.492300E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 114.893 114.894 qs_energies 1 2.0 0.000 0.000 114.702 114.705 mp2_main 1 3.0 0.000 0.000 112.628 112.631 mp2_gpw_main 1 4.0 0.027 0.033 111.611 111.614 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.629 93.136 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.962 55.469 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.358 46.568 get_2c_integrals 1 6.0 0.008 0.009 37.105 37.495 integrate_v_rspace 273 8.0 0.440 0.453 24.751 29.710 pw_transfer 6555 10.6 0.376 0.395 27.490 27.973 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 26.118 26.547 grid_integrate_task_list 273 9.0 20.557 26.011 20.557 26.011 fft_wrap_pw1pw2_100 2178 12.4 1.201 1.422 23.646 24.076 compute_2c_integrals 1 7.0 0.002 0.002 19.803 19.805 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.970 19.537 mp2_eri_2c_integrate_gpw 1 9.0 2.363 2.426 18.967 19.536 rpa_ri_compute_en 1 5.0 0.019 0.022 18.864 19.130 cp_fm_cholesky_decompose 12 8.2 17.242 17.658 17.242 17.658 fft3d_s 5443 13.4 16.213 16.655 16.236 16.676 cholesky_decomp 1 7.0 0.000 0.000 16.140 16.544 ao_to_mo_and_store_B_mult_1 272 7.0 10.769 15.306 10.769 15.306 calculate_wavefunction 272 8.0 5.397 5.565 12.517 13.123 rpa_num_int 1 6.0 0.000 0.000 10.647 10.648 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.609 10.648 calc_mat_Q 8 8.0 0.000 0.000 9.460 9.565 contract_S_to_Q 8 9.0 0.000 0.000 8.882 8.988 calc_potential_gpw 544 9.5 0.005 0.006 8.268 8.767 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.263 8.618 parallel_gemm_fm 14 9.1 0.000 0.000 8.484 8.587 parallel_gemm_fm_cosma 14 10.1 8.484 8.587 8.484 8.587 potential_pw2rs 545 10.0 0.107 0.110 7.736 8.391 collocate_single_gaussian 272 10.0 0.039 0.042 7.532 7.834 create_integ_mat 1 6.0 0.022 0.028 7.616 7.617 array2fm 1 7.0 0.000 0.000 6.679 7.062 pw_scatter_s 2720 13.7 4.426 4.537 4.426 4.537 pw_gather_s 2722 13.2 3.873 4.090 3.873 4.090 array2fm_buffer_send 1 8.0 2.965 3.154 2.965 3.154 pw_poisson_solve 545 10.5 1.100 1.147 2.179 2.445 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.613792, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2811.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.036 396.583 396.585 farming_run 1 2.0 395.990 395.993 396.548 396.551 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.236050E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.031 209.649 209.650 qs_energies 1 2.0 0.000 0.000 209.425 209.431 scf_env_do_scf 1 3.0 0.000 0.000 107.313 107.314 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.392 106.400 rebuild_ks_matrix 4 6.0 0.000 0.000 106.391 106.398 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 106.391 106.398 hfx_ks_matrix 4 8.0 0.001 0.001 106.012 106.017 integrate_four_center 4 9.0 0.143 0.458 106.011 106.016 mp2_main 1 3.0 0.000 0.000 101.816 101.822 mp2_gpw_main 1 4.0 0.049 0.071 100.940 100.951 integrate_four_center_main 4 10.0 0.109 0.473 97.400 100.379 integrate_four_center_bin 265 11.0 97.291 100.330 97.291 100.330 init_scf_loop 1 4.0 0.000 0.000 93.030 93.030 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.354 75.382 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.996 55.025 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.166 41.565 46.748 integrate_v_rspace 95 8.0 0.396 0.580 27.928 32.895 pw_transfer 2240 10.6 0.145 0.163 29.966 30.359 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.974 29.359 mp2_ri_gpw_compute_en 1 5.0 0.056 0.064 26.421 28.515 grid_integrate_task_list 95 9.0 23.227 28.407 23.227 28.407 ao_to_mo_and_store_B_mult_1 91 7.0 10.748 28.190 10.748 28.190 fft_wrap_pw1pw2_100 730 12.4 1.267 1.399 26.698 27.115 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.839 1.897 24.741 24.752 get_2c_integrals 1 6.0 0.000 0.000 20.253 20.293 compute_2c_integrals 1 7.0 0.002 0.003 19.242 19.248 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.884 19.117 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.843 18.883 19.117 fft3d_s 1823 13.4 18.430 18.699 18.444 18.713 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.282 14.282 calculate_wavefunction 91 8.0 2.015 2.042 9.747 9.934 potential_pw2rs 186 10.0 0.033 0.034 8.621 9.213 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.577 8.746 9.200 local_gemm 172 8.0 8.190 8.624 8.190 8.624 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.247 8.513 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.516 7.769 8.256 collocate_single_gaussian 91 10.0 0.017 0.024 7.909 8.162 calc_potential_gpw 182 9.5 0.002 0.002 7.930 8.142 mp_sync 37 10.5 3.313 7.350 3.313 7.350 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.438 6.342 6.438 mp_sendrecv_dm3 2068 8.0 5.796 6.283 5.796 6.283 pw_gather_s 912 13.2 4.943 5.457 4.943 5.457 pw_scatter_s 910 13.7 3.946 4.214 3.946 4.214 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.934910, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1495.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 453.169152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 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 0.069 0.083 53.538 53.539 qs_mol_dyn_low 1 2.0 0.003 0.008 53.125 53.133 qs_forces 11 3.9 0.010 0.013 52.983 52.986 qs_energies 11 4.9 0.002 0.009 51.498 51.514 scf_env_do_scf 11 5.9 0.000 0.001 45.126 45.126 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.063 43.063 dbcsr_multiply_generic 2286 12.5 0.093 0.098 33.265 33.651 qs_scf_new_mos 108 7.5 0.000 0.001 33.050 33.360 qs_scf_loop_do_ot 108 8.5 0.001 0.001 33.049 33.360 ot_scf_mini 108 9.5 0.002 0.002 31.393 31.562 multiply_cannon 2286 13.5 0.190 0.198 26.282 27.770 multiply_cannon_loop 2286 14.5 1.823 1.929 25.627 27.154 velocity_verlet 10 3.0 0.019 0.087 26.609 26.609 ot_mini 108 10.5 0.001 0.001 19.035 19.287 qs_ot_get_derivative 108 11.5 0.001 0.001 16.111 16.276 mp_waitall_1 245248 16.5 8.070 13.842 8.070 13.842 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 5.888 12.593 multiply_cannon_multrec 54864 15.5 3.681 5.710 7.905 11.397 qs_ot_get_p 119 10.4 0.001 0.001 7.816 8.089 rebuild_ks_matrix 119 8.3 0.000 0.000 7.812 7.946 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.018 7.812 7.945 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.875 7.004 mp_sum_l 7287 12.8 5.072 6.943 5.072 6.943 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.120 6.573 multiply_cannon_sync_h2d 54864 15.5 5.227 6.342 5.227 6.342 dbcsr_mm_accdrv_process 76910 16.1 1.841 2.904 4.137 5.887 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.062 5.098 init_scf_run 11 5.9 0.000 0.001 5.058 5.059 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.058 5.058 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.701 4.797 sum_up_and_integrate 119 10.3 0.012 0.014 4.436 4.442 integrate_v_rspace 119 11.3 0.002 0.003 4.424 4.431 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.345 4.345 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.169 4.273 calculate_rho_elec 119 8.7 0.012 0.017 4.169 4.272 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.160 4.160 cp_fm_redistribute_end 50 14.0 2.125 4.139 2.131 4.142 cp_fm_diag_elpa_base 50 14.0 2.006 4.034 2.010 4.039 calculate_dm_sparse 119 9.5 0.000 0.001 3.047 3.205 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.910 3.114 apply_single 119 13.6 0.000 0.000 2.909 3.113 jit_kernel_multiply 13 15.8 2.234 2.902 2.234 2.902 calculate_first_density_matrix 1 7.0 0.000 0.002 2.852 2.856 acc_transpose_blocks 54864 15.5 0.228 0.249 2.281 2.811 rs_pw_transfer 974 11.9 0.012 0.013 2.650 2.754 ot_diis_step 108 11.5 0.006 0.006 2.665 2.665 multiply_cannon_metrocomm1 54864 15.5 0.057 0.064 1.581 2.464 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.349 2.414 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.386 2.388 density_rs2pw 119 9.7 0.004 0.005 2.129 2.240 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.110 2.158 wfi_extrapolate 11 7.9 0.001 0.001 2.137 2.137 grid_integrate_task_list 119 12.3 2.024 2.120 2.024 2.120 init_scf_loop 11 6.9 0.001 0.007 2.047 2.047 mp_sum_d 4135 12.0 1.286 1.883 1.286 1.883 potential_pw2rs 119 12.3 0.004 0.004 1.784 1.792 pw_transfer 1439 11.6 0.052 0.055 1.662 1.729 make_m2s 4572 13.5 0.053 0.056 1.600 1.656 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.586 1.653 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.549 1.577 make_images 4572 14.5 0.133 0.139 1.518 1.573 acc_transpose_blocks_sync 164592 16.5 1.207 1.444 1.207 1.444 mp_alltoall_d11v 2130 13.8 1.227 1.437 1.227 1.437 mp_waitany 12084 13.8 1.265 1.416 1.265 1.416 grid_collocate_task_list 119 9.7 1.354 1.414 1.354 1.414 fft_wrap_pw1pw2_140 487 13.2 0.188 0.206 1.229 1.300 fft3d_ps 1201 14.6 0.368 0.474 1.225 1.286 dbcsr_dot_sd 1205 11.9 0.049 0.061 0.701 1.114 acc_transpose_blocks_kernels 54864 16.5 0.245 0.379 0.804 1.078 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.539000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.545455, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.722432E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1030247. 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 0.037 39.447 39.447 qs_mol_dyn_low 1 2.0 0.003 0.003 39.267 39.276 qs_forces 11 3.9 0.002 0.003 39.114 39.128 qs_energies 11 4.9 0.001 0.001 37.403 37.419 scf_env_do_scf 11 5.9 0.000 0.001 32.356 32.357 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.924 29.925 dbcsr_multiply_generic 2286 12.5 0.101 0.103 21.941 22.282 qs_scf_new_mos 108 7.5 0.001 0.001 20.696 20.917 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.695 20.916 ot_scf_mini 108 9.5 0.002 0.003 19.782 19.940 velocity_verlet 10 3.0 0.045 0.091 18.743 18.744 multiply_cannon 2286 13.5 0.209 0.218 16.865 18.367 multiply_cannon_loop 2286 14.5 1.192 1.247 15.695 17.179 ot_mini 108 10.5 0.001 0.001 12.136 12.362 mp_waitall_1 200699 16.5 5.548 10.638 5.548 10.638 qs_ot_get_derivative 108 11.5 0.001 0.001 9.771 9.933 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.022 9.382 multiply_cannon_multrec 27432 15.5 1.839 4.267 6.146 9.040 rebuild_ks_matrix 119 8.3 0.000 0.000 7.266 7.412 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.266 7.412 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.407 6.539 dbcsr_mm_accdrv_process 47894 16.0 3.530 5.811 4.226 6.290 qs_ot_get_p 119 10.4 0.001 0.001 4.730 4.946 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.718 4.567 sum_up_and_integrate 119 10.3 0.025 0.028 4.173 4.179 integrate_v_rspace 119 11.3 0.002 0.003 4.148 4.155 mp_sum_l 7287 12.8 2.017 4.081 2.017 4.081 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.005 4.054 apply_single 119 13.6 0.000 0.000 3.005 4.053 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.830 3.860 calculate_rho_elec 119 8.7 0.021 0.024 3.829 3.859 init_scf_run 11 5.9 0.000 0.001 3.848 3.848 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.848 3.848 rs_pw_transfer 974 11.9 0.010 0.011 2.555 3.131 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.063 3.082 make_m2s 4572 13.5 0.052 0.053 2.610 2.942 make_images 4572 14.5 0.205 0.243 2.522 2.856 density_rs2pw 119 9.7 0.004 0.004 2.090 2.679 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.662 2.663 init_scf_loop 11 6.9 0.000 0.000 2.411 2.411 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.323 2.404 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.333 2.333 calculate_first_density_matrix 1 7.0 0.000 0.000 2.320 2.322 ot_diis_step 108 11.5 0.011 0.011 2.319 2.320 cp_fm_redistribute_end 50 14.0 1.180 2.303 1.184 2.307 cp_fm_diag_elpa_base 50 14.0 1.089 2.211 1.118 2.251 multiply_cannon_sync_h2d 27432 15.5 1.684 2.194 1.684 2.194 calculate_dm_sparse 119 9.5 0.000 0.001 2.064 2.143 pw_transfer 1439 11.6 0.065 0.069 1.926 1.961 acc_transpose_blocks 27432 15.5 0.114 0.119 1.614 1.951 grid_integrate_task_list 119 12.3 1.840 1.917 1.840 1.917 potential_pw2rs 119 12.3 0.006 0.006 1.893 1.902 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.834 1.870 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.845 1.847 jit_kernel_multiply 9 16.2 0.638 1.728 0.638 1.728 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.650 1.688 make_images_data 4572 15.5 0.048 0.055 1.240 1.579 prepare_preconditioner 11 7.9 0.000 0.000 1.483 1.508 make_preconditioner 11 8.9 0.000 0.000 1.483 1.508 fft_wrap_pw1pw2_140 487 13.2 0.204 0.212 1.452 1.487 wfi_extrapolate 11 7.9 0.001 0.001 1.469 1.470 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.098 1.452 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.388 1.443 grid_collocate_task_list 119 9.7 1.281 1.434 1.281 1.434 fft3d_ps 1201 14.6 0.520 0.576 1.383 1.410 mp_alltoall_d11v 2130 13.8 1.184 1.367 1.184 1.367 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.258 1.268 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.196 1.239 mp_waitany 5720 13.7 0.521 1.136 0.521 1.136 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.147 0.547 1.117 mp_sum_d 4135 12.0 0.539 1.013 0.539 1.013 mp_allgather_i34 2286 14.5 0.589 0.978 0.589 0.978 acc_transpose_blocks_sync 82296 16.5 0.824 0.952 0.824 0.952 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.937 0.951 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.916 0.931 acc_transpose_blocks_kernels 27432 16.5 0.187 0.275 0.652 0.855 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.447000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.000000, yerr=1.858641 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.798208E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607820. 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 0.049 0.129 32.555 32.583 qs_mol_dyn_low 1 2.0 0.003 0.003 32.087 32.102 qs_forces 11 3.9 0.002 0.002 32.028 32.029 qs_energies 11 4.9 0.002 0.010 30.429 30.432 scf_env_do_scf 11 5.9 0.001 0.001 25.788 25.789 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.365 23.366 dbcsr_multiply_generic 2286 12.5 0.093 0.096 16.804 16.907 velocity_verlet 10 3.0 0.001 0.002 15.316 15.318 qs_scf_new_mos 108 7.5 0.001 0.001 15.271 15.292 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.270 15.291 ot_scf_mini 108 9.5 0.002 0.003 14.502 14.530 multiply_cannon 2286 13.5 0.193 0.197 13.559 14.276 multiply_cannon_loop 2286 14.5 0.855 0.887 12.806 13.546 ot_mini 108 10.5 0.001 0.001 8.971 8.991 qs_ot_get_derivative 108 11.5 0.001 0.001 7.494 7.513 multiply_cannon_multrec 18288 15.5 1.875 2.950 6.962 7.314 rebuild_ks_matrix 119 8.3 0.000 0.000 6.319 6.341 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.319 6.341 dbcsr_mm_accdrv_process 38222 16.0 4.935 5.840 4.993 5.903 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.571 5.593 sum_up_and_integrate 119 10.3 0.031 0.032 3.897 3.902 integrate_v_rspace 119 11.3 0.003 0.003 3.866 3.874 mp_waitall_1 158411 16.6 2.493 3.591 2.493 3.591 init_scf_run 11 5.9 0.000 0.001 3.445 3.445 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.445 3.445 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.411 3.419 calculate_rho_elec 119 8.7 0.031 0.032 3.411 3.418 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.794 3.416 qs_ot_get_p 119 10.4 0.001 0.001 3.305 3.336 rs_pw_transfer 974 11.9 0.009 0.010 2.176 2.440 init_scf_loop 11 6.9 0.001 0.006 2.407 2.409 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.377 2.374 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.017 2.339 apply_single 119 13.6 0.000 0.000 2.017 2.339 qs_ot_p2m_diag 50 11.0 0.012 0.014 2.220 2.229 calculate_first_density_matrix 1 7.0 0.000 0.002 2.227 2.228 density_rs2pw 119 9.7 0.004 0.004 1.903 2.181 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.925 1.925 make_m2s 4572 13.5 0.044 0.045 1.777 1.917 grid_integrate_task_list 119 12.3 1.800 1.892 1.800 1.892 calculate_dm_sparse 119 9.5 0.000 0.000 1.854 1.864 pw_transfer 1439 11.6 0.065 0.069 1.853 1.859 make_images 4572 14.5 0.194 0.207 1.693 1.832 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.760 1.769 acc_transpose_blocks 18288 15.5 0.078 0.080 1.645 1.766 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.696 1.706 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.686 1.696 cp_fm_diag_elpa_base 50 14.0 1.662 1.674 1.684 1.694 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.672 1.673 potential_pw2rs 119 12.3 0.007 0.008 1.656 1.661 prepare_preconditioner 11 7.9 0.000 0.000 1.617 1.620 make_preconditioner 11 8.9 0.000 0.002 1.617 1.620 mp_sum_l 7287 12.8 1.179 1.578 1.179 1.578 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.474 1.560 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.530 1.538 ot_diis_step 108 11.5 0.011 0.011 1.462 1.462 fft_wrap_pw1pw2_140 487 13.2 0.254 0.259 1.430 1.438 grid_collocate_task_list 119 9.7 1.244 1.397 1.244 1.397 fft3d_ps 1201 14.6 0.527 0.547 1.247 1.255 multiply_cannon_sync_h2d 18288 15.5 1.030 1.202 1.030 1.202 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.180 1.186 wfi_extrapolate 11 7.9 0.001 0.001 1.164 1.164 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.940 0.959 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.954 0.955 make_images_data 4572 15.5 0.048 0.052 0.764 0.921 acc_transpose_blocks_sync 54864 16.5 0.747 0.873 0.747 0.873 hybrid_alltoall_any 4725 16.4 0.058 0.117 0.661 0.838 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.819 0.821 acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.801 0.812 mp_waitany 9880 13.7 0.515 0.800 0.515 0.800 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.122 0.511 0.778 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.678 0.763 mp_alltoall_d11v 2130 13.8 0.629 0.746 0.629 0.746 cp_fm_cholesky_invert 11 10.9 0.678 0.682 0.678 0.682 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.583000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.181818, yerr=1.336085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 556.498944E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.029 36.868 36.870 qs_mol_dyn_low 1 2.0 0.003 0.004 36.471 36.480 qs_forces 11 3.9 0.003 0.011 36.405 36.407 qs_energies 11 4.9 0.002 0.007 34.671 34.676 scf_env_do_scf 11 5.9 0.001 0.001 29.582 29.584 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.203 26.204 dbcsr_multiply_generic 2286 12.5 0.108 0.118 19.794 19.941 velocity_verlet 10 3.0 0.006 0.009 18.472 18.474 qs_scf_new_mos 108 7.5 0.001 0.001 17.793 17.851 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.792 17.850 ot_scf_mini 108 9.5 0.002 0.003 16.766 16.814 multiply_cannon 2286 13.5 0.218 0.228 15.979 16.410 multiply_cannon_loop 2286 14.5 1.497 1.611 15.044 15.465 ot_mini 108 10.5 0.001 0.001 10.303 10.366 multiply_cannon_multrec 27432 15.5 2.459 3.149 8.997 9.260 qs_ot_get_derivative 108 11.5 0.001 0.001 8.434 8.487 dbcsr_mm_accdrv_process 47916 15.9 5.999 7.691 6.434 7.753 rebuild_ks_matrix 119 8.3 0.000 0.000 6.591 6.652 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.591 6.651 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.845 5.898 sum_up_and_integrate 119 10.3 0.035 0.037 3.776 3.783 integrate_v_rspace 119 11.3 0.003 0.004 3.740 3.749 qs_ot_get_p 119 10.4 0.002 0.009 3.640 3.714 init_scf_run 11 5.9 0.000 0.001 3.711 3.711 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.710 3.711 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.492 3.538 calculate_rho_elec 119 8.7 0.040 0.046 3.491 3.537 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.993 3.471 init_scf_loop 11 6.9 0.001 0.005 3.359 3.360 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.194 2.646 apply_single 119 13.6 0.000 0.000 2.194 2.645 acc_transpose_blocks 27432 15.5 0.116 0.120 2.365 2.516 prepare_preconditioner 11 7.9 0.000 0.000 2.496 2.504 make_preconditioner 11 8.9 0.000 0.002 2.496 2.504 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.104 2.428 make_m2s 4572 13.5 0.054 0.055 2.241 2.356 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 2.311 2.338 calculate_first_density_matrix 1 7.0 0.001 0.003 2.327 2.330 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.245 2.257 make_images 4572 14.5 0.275 0.335 2.134 2.248 mp_waitall_1 137007 16.6 1.673 2.208 1.673 2.208 calculate_dm_sparse 119 9.5 0.000 0.000 2.131 2.178 rs_pw_transfer 974 11.9 0.009 0.009 1.949 2.144 density_rs2pw 119 9.7 0.004 0.004 1.889 2.084 pw_transfer 1439 11.6 0.065 0.070 1.973 2.008 grid_integrate_task_list 119 12.3 1.829 1.928 1.829 1.928 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.881 1.920 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.887 1.888 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.837 1.838 ot_diis_step 108 11.5 0.012 0.013 1.825 1.825 mp_sum_l 7287 12.8 1.186 1.788 1.186 1.788 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.697 1.721 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.596 1.606 cp_fm_diag_elpa_base 50 14.0 1.563 1.581 1.594 1.605 fft_wrap_pw1pw2_140 487 13.2 0.289 0.304 1.555 1.595 acc_transpose_blocks_sync 82296 16.5 1.396 1.549 1.396 1.549 potential_pw2rs 119 12.3 0.009 0.010 1.520 1.523 grid_collocate_task_list 119 9.7 1.249 1.366 1.249 1.366 fft3d_ps 1201 14.6 0.555 0.605 1.318 1.342 wfi_extrapolate 11 7.9 0.001 0.001 1.328 1.328 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.273 1.294 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.766 1.255 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.232 1.241 cp_fm_upper_to_full 72 14.2 0.805 1.147 0.805 1.147 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.110 1.112 jit_kernel_multiply 6 15.9 0.370 1.063 0.370 1.063 dbcsr_complete_redistribute 329 12.2 0.129 0.159 0.777 1.052 make_images_data 4572 15.5 0.048 0.052 0.825 0.938 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.714 0.884 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.798 0.873 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.581 0.861 mp_alltoall_d11v 2130 13.8 0.706 0.852 0.706 0.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.837 0.844 acc_transpose_blocks_kernels 27432 16.5 0.270 0.279 0.825 0.837 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.870000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.818182, yerr=2.405228 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 625.594368E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 28.616 28.617 qs_mol_dyn_low 1 2.0 0.003 0.004 28.435 28.456 qs_forces 11 3.9 0.002 0.003 28.291 28.292 qs_energies 11 4.9 0.001 0.001 26.578 26.580 scf_env_do_scf 11 5.9 0.000 0.001 21.903 21.903 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.470 19.471 velocity_verlet 10 3.0 0.002 0.002 14.812 14.820 dbcsr_multiply_generic 2286 12.5 0.092 0.097 12.881 12.945 qs_scf_new_mos 108 7.5 0.001 0.001 11.545 11.579 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.544 11.578 ot_scf_mini 108 9.5 0.002 0.002 10.835 10.863 multiply_cannon 2286 13.5 0.221 0.224 10.352 10.843 multiply_cannon_loop 2286 14.5 0.641 0.653 9.436 9.616 ot_mini 108 10.5 0.001 0.001 6.220 6.253 multiply_cannon_multrec 9144 15.5 1.659 1.851 5.920 6.114 rebuild_ks_matrix 119 8.3 0.000 0.000 5.945 5.968 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.944 5.967 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.287 5.307 qs_ot_get_derivative 108 11.5 0.001 0.001 4.943 4.972 dbcsr_mm_accdrv_process 12550 15.8 3.560 4.172 4.149 4.214 sum_up_and_integrate 119 10.3 0.038 0.042 3.619 3.624 integrate_v_rspace 119 11.3 0.003 0.003 3.581 3.587 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.503 3.511 calculate_rho_elec 119 8.7 0.060 0.061 3.502 3.510 init_scf_run 11 5.9 0.000 0.001 3.244 3.244 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.244 3.244 qs_ot_get_p 119 10.4 0.001 0.001 2.748 2.785 init_scf_loop 11 6.9 0.000 0.000 2.414 2.415 calculate_first_density_matrix 1 7.0 0.000 0.000 2.097 2.098 pw_transfer 1439 11.6 0.066 0.069 2.008 2.019 density_rs2pw 119 9.7 0.004 0.004 1.789 1.931 grid_integrate_task_list 119 12.3 1.848 1.930 1.848 1.930 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.914 1.926 make_m2s 4572 13.5 0.034 0.035 1.758 1.919 mp_waitall_1 115863 16.7 1.308 1.873 1.308 1.873 make_images 4572 14.5 0.271 0.302 1.670 1.830 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.799 1.802 calculate_dm_sparse 119 9.5 0.000 0.000 1.738 1.757 rs_pw_transfer 974 11.9 0.008 0.008 1.616 1.747 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.676 1.697 prepare_preconditioner 11 7.9 0.000 0.000 1.674 1.678 make_preconditioner 11 8.9 0.000 0.000 1.674 1.678 fft_wrap_pw1pw2_140 487 13.2 0.365 0.374 1.584 1.597 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.564 1.592 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.559 1.560 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.535 1.536 acc_transpose_blocks 9144 15.5 0.041 0.043 1.419 1.433 jit_kernel_multiply 8 15.5 0.551 1.425 0.551 1.425 grid_collocate_task_list 119 9.7 1.297 1.414 1.297 1.414 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.376 1.384 potential_pw2rs 119 12.3 0.010 0.010 1.349 1.352 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.316 1.331 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.275 1.284 cp_fm_diag_elpa_base 50 14.0 1.248 1.264 1.274 1.282 ot_diis_step 108 11.5 0.013 0.013 1.264 1.264 fft3d_ps 1201 14.6 0.558 0.570 1.247 1.254 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.210 1.243 apply_single 119 13.6 0.000 0.000 1.209 1.243 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.220 1.221 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.124 1.129 wfi_extrapolate 11 7.9 0.001 0.001 1.094 1.094 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.759 0.991 make_images_data 4572 15.5 0.042 0.046 0.759 0.936 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.871 0.917 mp_alltoall_d11v 2130 13.8 0.779 0.884 0.779 0.884 cp_fm_cholesky_invert 11 10.9 0.825 0.827 0.825 0.827 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.805 0.813 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.780 0.782 acc_transpose_blocks_sync 27432 16.5 0.721 0.734 0.721 0.734 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.670 0.721 mp_allgather_i34 2286 14.5 0.232 0.662 0.232 0.662 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.367 0.660 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.641 0.647 mp_alltoall_z22v 1201 16.6 0.563 0.596 0.563 0.596 mp_waitany 5200 13.7 0.451 0.574 0.451 0.574 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.617000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=592.363636, yerr=6.428243 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 765.792256E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 43.013 43.014 qs_mol_dyn_low 1 2.0 0.003 0.004 42.811 42.818 qs_forces 11 3.9 0.002 0.003 42.748 42.749 qs_energies 11 4.9 0.001 0.001 40.731 40.735 scf_env_do_scf 11 5.9 0.001 0.001 34.913 34.913 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 27.070 27.070 velocity_verlet 10 3.0 0.002 0.002 24.253 24.258 dbcsr_multiply_generic 2286 12.5 0.099 0.102 18.944 19.152 qs_scf_new_mos 108 7.5 0.001 0.001 17.267 17.368 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.266 17.367 ot_scf_mini 108 9.5 0.002 0.002 16.100 16.202 multiply_cannon 2286 13.5 0.299 0.308 15.023 15.890 multiply_cannon_loop 2286 14.5 0.880 0.908 13.773 14.676 ot_mini 108 10.5 0.001 0.001 9.759 9.875 multiply_cannon_multrec 9144 15.5 3.418 4.911 8.789 8.904 qs_ot_get_derivative 108 11.5 0.001 0.001 7.720 7.820 init_scf_loop 11 6.9 0.000 0.000 7.816 7.817 rebuild_ks_matrix 119 8.3 0.000 0.000 7.351 7.494 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.350 7.494 prepare_preconditioner 11 7.9 0.000 0.000 6.827 6.841 make_preconditioner 11 8.9 0.000 0.000 6.827 6.841 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.623 6.753 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.342 6.721 dbcsr_mm_accdrv_process 12550 15.8 4.461 5.857 5.229 6.576 cp_fm_upper_to_full 72 14.2 3.225 4.657 3.225 4.657 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.335 4.398 calculate_rho_elec 119 8.7 0.118 0.121 4.334 4.398 sum_up_and_integrate 119 10.3 0.064 0.065 4.029 4.035 integrate_v_rspace 119 11.3 0.003 0.004 3.965 3.971 init_scf_run 11 5.9 0.000 0.001 3.688 3.688 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.687 3.687 qs_ot_get_p 119 10.4 0.001 0.001 3.412 3.547 mp_waitall_1 94719 16.7 2.243 3.274 2.243 3.274 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.799 3.222 dbcsr_complete_redistribute 329 12.2 0.287 0.291 2.020 2.863 pw_transfer 1439 11.6 0.069 0.070 2.641 2.646 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.721 2.566 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.542 2.547 make_m2s 4572 13.5 0.037 0.037 2.360 2.504 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.209 2.499 apply_single 119 13.6 0.000 0.000 2.209 2.499 make_images 4572 14.5 0.357 0.390 2.240 2.384 calculate_dm_sparse 119 9.5 0.000 0.000 2.299 2.359 mp_alltoall_i22 627 13.8 1.457 2.342 1.457 2.342 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.480 2.319 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.309 2.241 calculate_first_density_matrix 1 7.0 0.000 0.000 2.142 2.207 density_rs2pw 119 9.7 0.004 0.004 2.163 2.193 fft_wrap_pw1pw2_140 487 13.2 0.617 0.623 2.151 2.155 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.078 2.130 grid_integrate_task_list 119 12.3 2.076 2.097 2.076 2.097 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.022 2.024 ot_diis_step 108 11.5 0.014 0.015 2.013 2.013 acc_transpose_blocks 9144 15.5 0.044 0.045 1.827 1.875 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.824 1.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.813 1.814 mp_sum_l 7287 12.8 1.018 1.730 1.018 1.730 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.658 1.658 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.560 1.600 fft3d_ps 1201 14.6 0.592 0.604 1.558 1.560 grid_collocate_task_list 119 9.7 1.520 1.553 1.520 1.553 rs_pw_transfer 974 11.9 0.009 0.009 1.475 1.492 wfi_extrapolate 11 7.9 0.001 0.001 1.414 1.414 cp_fm_cholesky_invert 11 10.9 1.388 1.392 1.388 1.392 potential_pw2rs 119 12.3 0.014 0.014 1.379 1.380 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.365 1.365 cp_fm_diag_elpa_base 50 14.0 1.215 1.271 1.363 1.363 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.301 1.362 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.318 1.339 hybrid_alltoall_any 4725 16.4 0.089 0.149 1.058 1.268 mp_alltoall_d11v 2130 13.8 1.183 1.264 1.183 1.264 acc_transpose_blocks_sync 27432 16.5 1.128 1.177 1.128 1.177 qs_env_update_s_mstruct 11 6.9 0.020 0.055 1.114 1.166 make_images_data 4572 15.5 0.046 0.049 0.973 1.157 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.997 1.034 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.939 0.953 qs_create_task_list 11 7.9 0.001 0.001 0.931 0.945 generate_qs_task_list 11 8.9 0.367 0.387 0.930 0.945 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.014000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=719.363636, yerr=12.651071 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 501.493760E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1097107. 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 0.010 0.029 82.100 82.102 qs_mol_dyn_low 1 2.0 0.003 0.004 81.834 81.844 qs_forces 11 3.9 0.003 0.003 81.765 81.765 qs_energies 11 4.9 0.001 0.001 78.878 78.896 scf_env_do_scf 11 5.9 0.000 0.001 69.995 69.997 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 64.569 64.569 dbcsr_multiply_generic 2055 12.4 0.107 0.112 51.143 51.300 qs_scf_new_mos 99 7.5 0.000 0.001 47.236 47.358 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.235 47.357 ot_scf_mini 99 9.5 0.002 0.002 44.806 44.882 velocity_verlet 10 3.0 0.001 0.002 43.624 43.625 multiply_cannon 2055 13.4 0.185 0.190 42.699 43.380 multiply_cannon_loop 2055 14.4 1.795 1.826 41.732 42.507 ot_mini 99 10.5 0.001 0.001 26.604 26.663 qs_ot_get_derivative 99 11.5 0.004 0.028 19.786 19.850 multiply_cannon_multrec 49320 15.4 11.392 12.047 17.383 17.987 rebuild_ks_matrix 110 8.3 0.000 0.000 14.567 14.639 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.567 14.639 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.753 12.809 mp_waitall_1 220248 16.4 10.833 11.820 10.833 11.820 multiply_cannon_sync_h2d 49320 15.4 9.621 10.092 9.621 10.092 qs_ot_get_p 110 10.4 0.001 0.001 9.673 9.789 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.604 8.130 multiply_cannon_metrocomm3 49320 15.4 0.084 0.086 6.664 7.988 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.249 7.780 apply_single 110 13.6 0.000 0.001 7.249 7.780 sum_up_and_integrate 110 10.3 0.036 0.042 7.055 7.067 integrate_v_rspace 110 11.3 0.003 0.003 7.018 7.039 init_scf_run 11 5.9 0.000 0.001 6.795 6.796 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.795 6.796 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.603 6.758 calculate_rho_elec 110 8.6 0.021 0.026 6.603 6.757 ot_diis_step 99 11.5 0.005 0.006 6.569 6.569 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.434 6.450 dbcsr_mm_accdrv_process 87628 16.1 3.052 3.145 5.859 6.107 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.602 5.603 init_scf_loop 11 6.9 0.000 0.000 5.399 5.400 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.221 5.261 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.049 5.075 cp_fm_diag_elpa_base 48 14.0 5.037 5.064 5.047 5.073 mp_sum_l 6594 12.7 4.135 4.767 4.135 4.767 rs_pw_transfer 902 11.9 0.012 0.013 3.647 4.254 wfi_extrapolate 11 7.9 0.001 0.001 4.069 4.069 make_m2s 4110 13.4 0.060 0.066 3.847 3.974 density_rs2pw 110 9.6 0.004 0.005 3.337 3.965 calculate_dm_sparse 110 9.5 0.001 0.001 3.794 3.910 make_images 4110 14.4 0.176 0.189 3.752 3.881 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.581 3.586 grid_integrate_task_list 110 12.3 3.256 3.436 3.256 3.436 multiply_cannon_metrocomm1 49320 15.4 0.066 0.069 2.390 3.310 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.236 3.300 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.243 3.293 prepare_preconditioner 11 7.9 0.000 0.000 3.229 3.249 make_preconditioner 11 8.9 0.000 0.000 3.229 3.249 pw_transfer 1331 11.6 0.055 0.066 3.078 3.153 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 2.989 3.065 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.022 3.061 fft_wrap_pw1pw2_140 451 13.1 0.458 0.501 2.565 2.650 calculate_first_density_matrix 1 7.0 0.000 0.000 2.623 2.626 acc_transpose_blocks 49320 15.4 0.210 0.218 2.569 2.624 potential_pw2rs 110 12.3 0.006 0.007 2.577 2.598 mp_waitany 14300 13.8 1.833 2.594 1.833 2.594 jit_kernel_multiply 13 15.9 2.533 2.547 2.533 2.547 mp_alltoall_d11v 2046 13.8 2.013 2.394 2.013 2.394 grid_collocate_task_list 110 9.6 2.158 2.362 2.158 2.362 fft3d_ps 1111 14.6 0.782 0.865 2.176 2.230 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.945 1.968 make_images_data 4110 15.4 0.045 0.049 1.752 1.876 mp_sum_d 3889 11.9 1.349 1.806 1.349 1.806 hybrid_alltoall_any 4261 16.3 0.086 0.491 1.513 1.793 cp_fm_cholesky_invert 11 10.9 1.786 1.790 1.786 1.790 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.644 1.675 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.102000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=3.214122 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 591.228928E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2856044. 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 0.012 0.030 69.011 69.012 qs_mol_dyn_low 1 2.0 0.003 0.004 68.786 68.797 qs_forces 11 3.9 0.003 0.003 68.717 68.719 qs_energies 11 4.9 0.001 0.001 65.353 65.357 scf_env_do_scf 11 5.9 0.000 0.001 56.896 56.900 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 49.354 49.354 dbcsr_multiply_generic 2055 12.4 0.114 0.118 37.712 37.890 velocity_verlet 10 3.0 0.001 0.002 36.211 36.212 qs_scf_new_mos 99 7.5 0.001 0.001 33.028 33.135 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.027 33.135 multiply_cannon 2055 13.4 0.224 0.244 31.146 32.209 ot_scf_mini 99 9.5 0.003 0.003 31.366 31.471 multiply_cannon_loop 2055 14.4 1.161 1.190 30.015 30.863 ot_mini 99 10.5 0.001 0.001 18.286 18.402 multiply_cannon_multrec 24660 15.4 7.023 8.733 14.024 15.566 rebuild_ks_matrix 110 8.3 0.000 0.000 13.783 13.887 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 13.783 13.887 qs_ot_get_derivative 99 11.5 0.001 0.001 12.526 12.636 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.111 12.211 mp_waitall_1 176588 16.5 7.504 9.936 7.504 9.936 multiply_cannon_sync_h2d 24660 15.4 6.338 7.805 6.338 7.805 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.125 7.734 init_scf_loop 11 6.9 0.000 0.000 7.508 7.509 dbcsr_mm_accdrv_process 52282 16.1 5.527 6.592 6.831 7.138 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.432 7.036 apply_single 110 13.6 0.000 0.001 6.432 7.036 sum_up_and_integrate 110 10.3 0.053 0.059 6.635 6.647 qs_ot_get_p 110 10.4 0.001 0.001 6.456 6.620 integrate_v_rspace 110 11.3 0.002 0.003 6.582 6.595 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.195 6.204 calculate_rho_elec 110 8.6 0.040 0.048 6.194 6.203 init_scf_run 11 5.9 0.000 0.001 6.091 6.092 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.091 6.092 ot_diis_step 99 11.5 0.010 0.010 5.713 5.714 prepare_preconditioner 11 7.9 0.000 0.000 5.481 5.501 make_preconditioner 11 8.9 0.000 0.000 5.481 5.501 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.705 5.415 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.073 5.231 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.591 4.609 make_m2s 4110 13.4 0.057 0.059 4.220 4.532 make_images 4110 14.4 0.409 0.464 4.112 4.420 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.126 4.126 density_rs2pw 110 9.6 0.004 0.005 3.291 3.889 pw_transfer 1331 11.6 0.066 0.072 3.634 3.770 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.526 3.666 rs_pw_transfer 902 11.9 0.012 0.014 2.950 3.599 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.565 3.582 cp_fm_diag_elpa_base 48 14.0 3.518 3.536 3.563 3.579 wfi_extrapolate 11 7.9 0.001 0.001 3.511 3.511 grid_integrate_task_list 110 12.3 3.162 3.347 3.162 3.347 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.276 3.336 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.231 3.232 fft_wrap_pw1pw2_140 451 13.1 0.523 0.539 3.031 3.174 calculate_dm_sparse 110 9.5 0.001 0.001 2.966 2.998 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.899 2.946 make_images_data 4110 15.4 0.050 0.054 2.306 2.651 fft3d_ps 1111 14.6 1.106 1.328 2.496 2.644 hybrid_alltoall_any 4261 16.3 0.106 0.459 2.016 2.592 grid_collocate_task_list 110 9.6 2.085 2.541 2.085 2.541 cp_fm_cholesky_invert 11 10.9 2.526 2.532 2.526 2.532 calculate_first_density_matrix 1 7.0 0.000 0.000 2.480 2.483 potential_pw2rs 110 12.3 0.008 0.009 2.407 2.416 mp_sum_l 6594 12.7 1.718 2.370 1.718 2.370 acc_transpose_blocks 24660 15.4 0.115 0.121 2.003 2.033 mp_alltoall_d11v 2046 13.8 1.729 1.981 1.729 1.981 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.959 1.978 mp_waitany 10164 13.8 1.237 1.927 1.237 1.927 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.860 1.861 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.829 1.839 jit_kernel_multiply 9 16.3 0.948 1.727 0.948 1.727 multiply_cannon_metrocomm4 22605 15.4 0.079 0.084 0.785 1.715 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.219 0.982 1.611 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.540 1.550 mp_irecv_dv 57340 16.2 0.655 1.495 0.655 1.495 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.386 1.491 mp_allgather_i34 2055 14.4 0.440 1.461 0.440 1.461 dbcsr_complete_redistribute 325 12.2 0.241 0.318 1.121 1.389 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.012000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.363636, yerr=5.514819 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 667.529216E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 59.921 59.921 qs_mol_dyn_low 1 2.0 0.003 0.004 59.667 59.680 qs_forces 11 3.9 0.003 0.003 59.602 59.602 qs_energies 11 4.9 0.001 0.001 56.383 56.387 scf_env_do_scf 11 5.9 0.000 0.001 48.345 48.345 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.934 39.934 velocity_verlet 10 3.0 0.003 0.003 32.505 32.506 dbcsr_multiply_generic 2055 12.4 0.105 0.109 28.600 28.853 qs_scf_new_mos 99 7.5 0.001 0.001 24.864 24.957 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.863 24.956 multiply_cannon 2055 13.4 0.212 0.222 22.607 23.747 ot_scf_mini 99 9.5 0.002 0.002 23.624 23.733 multiply_cannon_loop 2055 14.4 0.809 0.837 21.477 22.370 ot_mini 99 10.5 0.001 0.001 13.525 13.633 rebuild_ks_matrix 110 8.3 0.000 0.000 12.385 12.517 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.385 12.516 multiply_cannon_multrec 16440 15.4 3.742 5.079 9.910 11.145 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.873 10.997 mp_waitall_1 139946 16.5 6.718 9.603 6.718 9.603 qs_ot_get_derivative 99 11.5 0.003 0.011 9.139 9.245 init_scf_loop 11 6.9 0.000 0.000 8.377 8.379 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.284 7.039 prepare_preconditioner 11 7.9 0.000 0.000 6.596 6.610 make_preconditioner 11 8.9 0.000 0.000 6.596 6.610 sum_up_and_integrate 110 10.3 0.061 0.062 6.546 6.558 integrate_v_rspace 110 11.3 0.003 0.003 6.485 6.498 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.955 6.296 dbcsr_mm_accdrv_process 34862 16.1 5.349 5.716 6.011 6.206 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.048 6.057 calculate_rho_elec 110 8.6 0.059 0.059 6.047 6.057 init_scf_run 11 5.9 0.000 0.001 5.634 5.634 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.634 5.634 qs_ot_get_p 110 10.4 0.001 0.001 5.305 5.439 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.809 5.344 apply_single 110 13.6 0.000 0.000 4.809 5.344 make_m2s 4110 13.4 0.049 0.051 4.065 4.409 ot_diis_step 99 11.5 0.011 0.011 4.356 4.356 make_images 4110 14.4 0.400 0.524 3.952 4.296 density_rs2pw 110 9.6 0.005 0.005 3.092 4.242 rs_pw_transfer 902 11.9 0.010 0.012 2.647 3.787 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.209 3.761 multiply_cannon_sync_h2d 16440 15.4 3.242 3.700 3.242 3.700 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.694 3.697 pw_transfer 1331 11.6 0.066 0.072 3.645 3.660 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.537 3.546 grid_integrate_task_list 110 12.3 3.173 3.392 3.173 3.392 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.330 3.330 fft_wrap_pw1pw2_140 451 13.1 0.641 0.647 3.068 3.078 wfi_extrapolate 11 7.9 0.001 0.001 2.960 2.960 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.933 2.934 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.803 2.814 cp_fm_diag_elpa_base 48 14.0 2.735 2.769 2.801 2.812 make_images_data 4110 15.4 0.046 0.051 2.265 2.720 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.624 2.669 hybrid_alltoall_any 4261 16.3 0.109 0.384 2.054 2.663 cp_fm_cholesky_invert 11 10.9 2.586 2.592 2.586 2.592 calculate_first_density_matrix 1 7.0 0.000 0.000 2.581 2.583 calculate_dm_sparse 110 9.5 0.001 0.001 2.511 2.548 grid_collocate_task_list 110 9.6 2.118 2.519 2.118 2.519 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.390 2.458 multiply_cannon_metrocomm4 14385 15.4 0.047 0.050 0.872 2.435 fft3d_ps 1111 14.6 1.092 1.102 2.355 2.365 mp_waitany 17072 13.8 1.183 2.364 1.183 2.364 mp_irecv_dv 48980 15.7 0.799 2.303 0.799 2.303 potential_pw2rs 110 12.3 0.011 0.011 2.259 2.267 mp_alltoall_d11v 2046 13.8 1.780 2.241 1.780 2.241 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.182 0.913 2.050 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.972 1.972 mp_sum_l 6594 12.7 1.308 1.971 1.308 1.971 dbcsr_complete_redistribute 325 12.2 0.329 0.350 1.398 1.850 acc_transpose_blocks 16440 15.4 0.079 0.083 1.776 1.837 cp_fm_upper_to_full 70 14.2 1.373 1.745 1.373 1.745 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.711 1.723 cp_fm_cholesky_decompose 22 10.9 1.520 1.546 1.520 1.546 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.459 1.473 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.455 mp_allgather_i34 2055 14.4 0.440 1.407 0.440 1.407 rs_gather_matrices 110 12.3 0.233 0.260 0.974 1.384 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.936 1.379 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.261 1.271 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.921000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=633.090909, yerr=8.617683 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 735.997952E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.037 66.396 66.397 qs_mol_dyn_low 1 2.0 0.003 0.004 66.117 66.126 qs_forces 11 3.9 0.003 0.003 66.050 66.051 qs_energies 11 4.9 0.001 0.005 62.589 62.595 scf_env_do_scf 11 5.9 0.001 0.001 54.229 54.232 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 42.674 42.674 velocity_verlet 10 3.0 0.002 0.002 37.430 37.432 dbcsr_multiply_generic 2055 12.4 0.114 0.128 30.803 31.064 qs_scf_new_mos 99 7.5 0.001 0.001 27.529 27.625 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.529 27.624 ot_scf_mini 99 9.5 0.002 0.003 25.857 25.947 multiply_cannon 2055 13.4 0.240 0.263 23.707 25.207 multiply_cannon_loop 2055 14.4 1.393 1.472 22.283 22.965 ot_mini 99 10.5 0.001 0.001 14.998 15.110 multiply_cannon_multrec 24660 15.4 4.107 6.672 13.011 14.193 rebuild_ks_matrix 110 8.3 0.000 0.000 12.325 12.442 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.324 12.442 init_scf_loop 11 6.9 0.001 0.006 11.515 11.515 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.862 10.964 qs_ot_get_derivative 99 11.5 0.001 0.014 10.833 10.929 prepare_preconditioner 11 7.9 0.000 0.000 9.716 9.728 make_preconditioner 11 8.9 0.000 0.001 9.716 9.728 dbcsr_mm_accdrv_process 52304 16.0 7.665 9.067 8.745 9.647 make_full_inverse_cholesky 11 9.9 0.000 0.001 7.958 9.419 sum_up_and_integrate 110 10.3 0.067 0.071 6.522 6.534 integrate_v_rspace 110 11.3 0.003 0.003 6.455 6.468 mp_waitall_1 121746 16.5 4.434 6.262 4.434 6.262 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.146 6.156 calculate_rho_elec 110 8.6 0.078 0.082 6.145 6.155 qs_ot_get_p 110 10.4 0.001 0.001 5.743 5.877 make_m2s 4110 13.4 0.058 0.061 5.487 5.860 make_images 4110 14.4 0.580 0.702 5.348 5.717 init_scf_run 11 5.9 0.000 0.001 5.547 5.547 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.546 5.547 cp_fm_upper_to_full 70 14.2 3.317 4.821 3.317 4.821 ot_diis_step 99 11.5 0.011 0.011 4.127 4.127 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.026 4.102 apply_single 110 13.6 0.000 0.000 4.026 4.102 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.881 3.895 dbcsr_complete_redistribute 325 12.2 0.423 0.474 2.649 3.797 pw_transfer 1331 11.6 0.066 0.076 3.733 3.766 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.627 3.664 density_rs2pw 110 9.6 0.004 0.005 3.020 3.542 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.476 3.523 grid_integrate_task_list 110 12.3 3.268 3.461 3.268 3.461 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.312 3.362 cp_dbcsr_syevd 48 12.0 0.003 0.007 3.321 3.322 copy_fm_to_dbcsr 174 11.2 0.001 0.003 2.114 3.246 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.537 3.212 fft_wrap_pw1pw2_140 451 13.1 0.669 0.690 3.117 3.164 hybrid_alltoall_any 4261 16.3 0.124 0.462 2.271 3.128 make_images_data 4110 15.4 0.049 0.053 2.751 3.099 wfi_extrapolate 11 7.9 0.001 0.001 3.007 3.007 calculate_dm_sparse 110 9.5 0.001 0.001 2.971 2.998 rs_pw_transfer 902 11.9 0.010 0.011 2.416 2.890 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.749 2.866 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.838 2.841 mp_alltoall_i22 605 13.7 1.661 2.806 1.661 2.806 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.798 2.806 cp_fm_diag_elpa_base 48 14.0 2.647 2.706 2.792 2.801 cp_fm_cholesky_invert 11 10.9 2.602 2.610 2.602 2.610 acc_transpose_blocks 24660 15.4 0.109 0.112 2.401 2.568 multiply_cannon_sync_h2d 24660 15.4 2.372 2.521 2.372 2.521 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.468 2.512 grid_collocate_task_list 110 9.6 2.222 2.482 2.222 2.482 calculate_first_density_matrix 1 7.0 0.001 0.010 2.438 2.441 fft3d_ps 1111 14.6 1.084 1.111 2.386 2.402 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.309 2.310 potential_pw2rs 110 12.3 0.013 0.013 2.158 2.165 mp_alltoall_d11v 2046 13.8 1.729 1.987 1.729 1.987 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.771 1.810 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.707 1.720 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.711 mp_allgather_i34 2055 14.4 0.499 1.684 0.499 1.684 cp_fm_cholesky_decompose 22 10.9 1.612 1.658 1.612 1.658 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.542 1.557 mp_waitany 13376 13.8 1.092 1.556 1.092 1.556 acc_transpose_blocks_sync 73980 16.4 1.390 1.545 1.390 1.545 multiply_cannon_metrocomm4 20550 15.4 0.061 0.064 0.863 1.521 jit_kernel_multiply 8 15.8 0.740 1.483 0.740 1.483 mp_sum_l 6594 12.7 0.936 1.442 0.936 1.442 mp_irecv_dv 62702 16.1 0.758 1.439 0.758 1.439 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.235 1.350 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.176 0.856 1.338 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.397000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.818182, yerr=9.749762 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 861.835264E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 55.334 55.335 qs_mol_dyn_low 1 2.0 0.003 0.004 55.102 55.111 qs_forces 11 3.9 0.003 0.003 55.004 55.005 qs_energies 11 4.9 0.001 0.001 51.316 51.321 scf_env_do_scf 11 5.9 0.000 0.001 43.117 43.117 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.486 35.487 velocity_verlet 10 3.0 0.002 0.002 31.238 31.243 dbcsr_multiply_generic 2055 12.4 0.104 0.108 23.139 23.295 qs_scf_new_mos 99 7.5 0.001 0.001 20.479 20.534 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.478 20.534 ot_scf_mini 99 9.5 0.002 0.002 19.241 19.272 multiply_cannon 2055 13.4 0.239 0.268 17.625 19.090 multiply_cannon_loop 2055 14.4 0.598 0.631 16.365 16.743 rebuild_ks_matrix 110 8.3 0.000 0.000 11.898 11.934 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.898 11.933 ot_mini 99 10.5 0.001 0.001 10.706 10.732 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.554 10.591 multiply_cannon_multrec 8220 15.4 3.200 4.472 7.583 8.539 init_scf_loop 11 6.9 0.000 0.000 7.585 7.586 mp_waitall_1 103326 16.6 5.815 7.417 5.815 7.417 qs_ot_get_derivative 99 11.5 0.001 0.001 7.018 7.052 sum_up_and_integrate 110 10.3 0.080 0.081 6.486 6.498 integrate_v_rspace 110 11.3 0.003 0.003 6.406 6.417 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.281 6.291 calculate_rho_elec 110 8.6 0.115 0.115 6.280 6.291 prepare_preconditioner 11 7.9 0.000 0.000 5.920 5.924 make_preconditioner 11 8.9 0.000 0.000 5.920 5.924 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.519 5.588 dbcsr_mm_accdrv_process 17442 15.9 3.145 4.119 4.244 5.151 init_scf_run 11 5.9 0.000 0.001 5.060 5.060 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.060 5.060 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.036 4.705 qs_ot_get_p 110 10.4 0.001 0.001 4.597 4.623 make_m2s 4110 13.4 0.038 0.039 4.183 4.474 make_images 4110 14.4 0.653 0.716 4.054 4.347 pw_transfer 1331 11.6 0.066 0.073 3.888 3.909 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.780 3.805 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.724 3.762 apply_single 110 13.6 0.000 0.000 3.724 3.761 ot_diis_step 99 11.5 0.012 0.012 3.665 3.665 grid_integrate_task_list 110 12.3 3.360 3.557 3.360 3.557 density_rs2pw 110 9.6 0.004 0.004 2.983 3.356 fft_wrap_pw1pw2_140 451 13.1 0.835 0.847 3.282 3.317 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.262 3.267 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.928 2.928 cp_fm_cholesky_invert 11 10.9 2.813 2.817 2.813 2.817 wfi_extrapolate 11 7.9 0.001 0.001 2.716 2.716 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 2.690 2.690 hybrid_alltoall_any 4261 16.3 0.200 0.855 2.226 2.673 make_images_data 4110 15.4 0.041 0.047 2.243 2.607 grid_collocate_task_list 110 9.6 2.315 2.586 2.315 2.586 multiply_cannon_sync_h2d 8220 15.4 2.386 2.541 2.386 2.541 rs_pw_transfer 902 11.9 0.010 0.010 2.135 2.535 calculate_dm_sparse 110 9.5 0.001 0.001 2.463 2.511 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.482 2.483 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.397 2.405 cp_fm_diag_elpa_base 48 14.0 2.341 2.363 2.396 2.403 fft3d_ps 1111 14.6 1.131 1.169 2.324 2.337 calculate_first_density_matrix 1 7.0 0.000 0.000 2.244 2.245 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.138 2.159 potential_pw2rs 110 12.3 0.015 0.016 2.026 2.029 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.977 2.009 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.780 1.986 mp_alltoall_d11v 2046 13.8 1.620 1.903 1.620 1.903 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.877 1.896 cp_fm_cholesky_decompose 22 10.9 1.679 1.699 1.679 1.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.672 1.675 qs_env_update_s_mstruct 11 6.9 0.003 0.007 1.507 1.634 mp_allgather_i34 2055 14.4 0.433 1.523 0.433 1.523 dbcsr_complete_redistribute 325 12.2 0.564 0.596 1.400 1.495 mp_waitany 9240 13.8 1.061 1.491 1.061 1.491 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.427 1.443 acc_transpose_blocks 8220 15.4 0.039 0.040 1.347 1.389 jit_kernel_multiply 8 15.4 0.791 1.373 0.791 1.373 qs_create_task_list 11 7.9 0.006 0.006 1.215 1.320 generate_qs_task_list 11 8.9 0.373 0.440 1.209 1.314 rs_pw_transfer_RS2PW_140 121 11.5 0.163 0.167 0.803 1.210 rs_gather_matrices 110 12.3 0.327 0.374 0.931 1.206 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.163 1.193 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.733 1.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.335000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=809.727273, yerr=11.878865 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 1.424101E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.035 87.576 87.577 qs_mol_dyn_low 1 2.0 0.003 0.004 87.275 87.286 qs_forces 11 3.9 0.017 0.017 87.209 87.210 qs_energies 11 4.9 0.001 0.001 83.001 83.003 scf_env_do_scf 11 5.9 0.000 0.001 72.950 72.950 velocity_verlet 10 3.0 0.002 0.002 55.906 55.912 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 44.841 44.843 dbcsr_multiply_generic 2055 12.4 0.118 0.123 29.411 29.498 init_scf_loop 11 6.9 0.000 0.000 28.037 28.040 qs_scf_new_mos 99 7.5 0.001 0.001 26.644 26.693 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.643 26.692 prepare_preconditioner 11 7.9 0.000 0.000 26.015 26.022 make_preconditioner 11 8.9 0.000 0.000 26.015 26.022 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.448 25.489 ot_scf_mini 99 9.5 0.002 0.002 24.838 24.880 multiply_cannon 2055 13.4 0.338 0.377 22.490 23.125 multiply_cannon_loop 2055 14.4 0.832 0.850 20.732 21.016 cp_fm_upper_to_full 70 14.2 12.863 18.144 12.863 18.144 rebuild_ks_matrix 110 8.3 0.000 0.001 14.108 14.149 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.108 14.148 ot_mini 99 10.5 0.001 0.001 14.050 14.091 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.756 12.792 dbcsr_complete_redistribute 325 12.2 1.018 1.032 7.105 10.125 multiply_cannon_multrec 8220 15.4 4.054 4.223 9.742 9.855 qs_ot_get_derivative 99 11.5 0.001 0.001 9.438 9.480 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.097 9.116 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.551 8.536 mp_waitall_1 84994 16.7 7.446 8.215 7.446 8.215 mp_alltoall_i22 605 13.7 5.167 8.206 5.167 8.206 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.681 7.719 calculate_rho_elec 110 8.6 0.225 0.225 7.681 7.718 sum_up_and_integrate 110 10.3 0.151 0.153 7.284 7.295 integrate_v_rspace 110 11.3 0.004 0.004 7.133 7.146 init_scf_run 11 5.9 0.000 0.001 5.752 5.752 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.751 5.752 dbcsr_mm_accdrv_process 11614 15.7 4.012 5.019 5.541 5.737 make_m2s 4110 13.4 0.043 0.043 5.226 5.689 qs_ot_get_p 110 10.4 0.001 0.001 5.503 5.552 make_images 4110 14.4 0.892 0.948 5.039 5.502 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.908 5.256 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.747 5.205 apply_single 110 13.6 0.000 0.000 4.747 5.205 cp_fm_cholesky_invert 11 10.9 5.139 5.144 5.139 5.144 pw_transfer 1331 11.6 0.075 0.075 4.967 4.971 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.849 4.854 ot_diis_step 99 11.5 0.015 0.015 4.593 4.593 fft_wrap_pw1pw2_140 451 13.1 1.338 1.345 4.245 4.251 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.964 3.972 grid_integrate_task_list 110 12.3 3.691 3.739 3.691 3.739 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.696 3.696 density_rs2pw 110 9.6 0.004 0.004 3.675 3.696 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.447 3.448 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.997 3.448 hybrid_alltoall_any 4261 16.3 0.265 0.569 2.779 3.402 wfi_extrapolate 11 7.9 0.001 0.001 3.328 3.328 make_images_data 4110 15.4 0.045 0.048 2.682 3.282 calculate_dm_sparse 110 9.5 0.001 0.001 3.173 3.207 multiply_cannon_sync_h2d 8220 15.4 3.105 3.143 3.105 3.143 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.912 2.917 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.862 2.863 cp_fm_diag_elpa_base 48 14.0 2.317 2.508 2.860 2.860 fft3d_ps 1111 14.6 1.299 1.308 2.777 2.782 grid_collocate_task_list 110 9.6 2.680 2.707 2.680 2.707 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.632 2.656 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.426 2.437 potential_pw2rs 110 12.3 0.021 0.022 2.360 2.363 calculate_first_density_matrix 1 7.0 0.000 0.000 2.303 2.303 rs_pw_transfer 902 11.9 0.010 0.011 2.231 2.268 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.188 2.262 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.107 2.189 mp_alltoall_d11v 2046 13.8 1.918 2.024 1.918 2.024 cp_fm_cholesky_decompose 22 10.9 1.943 1.964 1.943 1.964 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.952 1.956 qs_create_task_list 11 7.9 0.001 0.001 1.882 1.931 generate_qs_task_list 11 8.9 0.731 0.783 1.881 1.931 acc_transpose_blocks 8220 15.4 0.041 0.042 1.786 1.813 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.736 1.772 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.577000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1283.545455, yerr=60.612575 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.944896E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 3505442. 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 0.013 0.032 207.270 207.271 qs_mol_dyn_low 1 2.0 0.003 0.004 206.843 206.857 qs_forces 11 3.9 0.005 0.005 206.756 206.757 qs_energies 11 4.9 0.001 0.001 201.116 201.140 scf_env_do_scf 11 5.9 0.001 0.001 184.608 184.612 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.049 164.051 dbcsr_multiply_generic 2507 12.6 0.177 0.181 125.032 126.175 velocity_verlet 10 3.0 0.001 0.002 124.716 124.717 qs_scf_new_mos 117 7.6 0.001 0.001 123.810 124.106 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.809 124.105 ot_scf_mini 117 9.6 0.003 0.003 117.122 117.431 multiply_cannon 2507 13.6 0.239 0.246 101.389 103.831 multiply_cannon_loop 2507 14.6 2.376 2.454 99.235 101.859 ot_mini 117 10.6 0.001 0.001 65.767 66.121 multiply_cannon_multrec 60168 15.6 32.117 33.730 41.737 43.715 qs_ot_get_derivative 117 11.6 0.001 0.002 40.798 41.108 rebuild_ks_matrix 128 8.3 0.001 0.001 33.766 34.253 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.765 34.252 mp_waitall_1 267128 16.5 28.522 32.288 28.522 32.288 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.292 30.751 qs_ot_get_p 128 10.4 0.001 0.001 29.203 29.553 multiply_cannon_sync_h2d 60168 15.6 26.449 28.463 26.449 28.463 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.421 25.673 apply_single 128 13.6 0.001 0.001 24.420 25.673 ot_diis_step 117 11.6 0.007 0.008 24.679 24.680 qs_ot_p2m_diag 83 11.4 0.079 0.092 22.618 22.682 init_scf_loop 11 6.9 0.000 0.001 20.486 20.487 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.748 19.749 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.048 19.290 multiply_cannon_metrocomm3 60168 15.6 0.118 0.122 15.988 18.404 cp_fm_diag_elpa 83 13.4 0.000 0.001 16.783 16.813 cp_fm_diag_elpa_base 83 14.4 16.716 16.765 16.780 16.811 prepare_preconditioner 11 7.9 0.000 0.000 15.869 15.913 make_preconditioner 11 8.9 0.000 0.000 15.869 15.913 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.077 15.255 sum_up_and_integrate 128 10.3 0.089 0.105 14.221 14.236 make_m2s 5014 13.6 0.104 0.114 13.868 14.214 integrate_v_rspace 128 11.3 0.004 0.005 14.132 14.149 make_images 5014 14.6 0.400 0.421 13.690 14.048 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.884 14.040 calculate_rho_elec 128 8.7 0.046 0.065 13.883 14.040 init_scf_run 11 5.9 0.000 0.001 12.342 12.342 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.342 12.342 density_rs2pw 128 9.7 0.006 0.007 7.094 10.429 mp_sum_l 7950 12.9 8.506 10.112 8.506 10.112 dbcsr_mm_accdrv_process 124484 16.2 4.615 4.867 9.186 9.734 wfi_extrapolate 11 7.9 0.001 0.001 9.113 9.113 rs_pw_transfer 1046 11.9 0.016 0.018 5.765 9.103 cp_fm_cholesky_invert 11 10.9 9.057 9.064 9.057 9.064 multiply_cannon_metrocomm1 60168 15.6 0.096 0.099 6.024 8.882 calculate_dm_sparse 128 9.5 0.001 0.001 8.504 8.654 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.239 8.402 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.021 8.128 pw_transfer 1547 11.6 0.075 0.085 7.751 7.934 make_images_data 5014 15.6 0.070 0.075 6.808 7.737 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.548 7.733 grid_integrate_task_list 128 12.3 7.057 7.672 7.057 7.672 hybrid_alltoall_any 5200 16.5 0.298 2.278 5.945 7.297 fft_wrap_pw1pw2_140 523 13.2 1.281 1.331 6.635 6.814 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.638 6.648 mp_waitany 16020 13.9 2.728 6.049 2.728 6.049 grid_collocate_task_list 128 9.7 4.672 5.961 4.672 5.961 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.769 5.878 mp_alltoall_d11v 2415 14.1 4.309 5.756 4.309 5.756 fft3d_ps 1291 14.7 2.134 2.794 5.305 5.647 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.298 2.160 5.517 potential_pw2rs 128 12.3 0.009 0.011 4.584 4.613 cp_fm_cholesky_decompose 22 10.9 4.591 4.605 4.591 4.605 mp_sum_d 4465 12.1 3.536 4.345 3.536 4.345 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.271000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.636364, yerr=5.261744 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 840.863744E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58227. MP_Allreduce 11081 960. MP_Sync 86 MP_Alltoall 1955 4956125. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 189.207 189.208 qs_mol_dyn_low 1 2.0 0.003 0.014 188.845 188.859 qs_forces 11 3.9 0.004 0.005 188.728 188.729 qs_energies 11 4.9 0.001 0.001 181.878 181.889 scf_env_do_scf 11 5.9 0.001 0.001 165.353 165.363 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.804 132.807 velocity_verlet 10 3.0 0.002 0.002 118.431 118.433 dbcsr_multiply_generic 2485 12.5 0.187 0.192 96.754 98.049 qs_scf_new_mos 116 7.6 0.001 0.001 93.374 94.002 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.373 94.001 ot_scf_mini 116 9.6 0.004 0.004 88.590 89.282 multiply_cannon 2485 13.5 0.499 0.553 76.596 80.975 multiply_cannon_loop 2485 14.5 1.550 1.617 73.217 76.274 ot_mini 116 10.6 0.001 0.001 49.947 50.579 mp_waitall_1 212858 16.6 24.009 38.708 24.009 38.708 multiply_cannon_multrec 29820 15.5 20.779 25.222 31.227 36.037 rebuild_ks_matrix 127 8.3 0.001 0.001 32.755 33.540 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 32.755 33.539 init_scf_loop 11 6.9 0.000 0.000 32.459 32.460 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.400 30.119 qs_ot_get_derivative 116 11.6 0.001 0.002 27.958 28.629 multiply_cannon_metrocomm3 29820 15.5 0.095 0.102 15.671 28.619 prepare_preconditioner 11 7.9 0.000 0.000 28.080 28.158 make_preconditioner 11 8.9 0.000 0.000 28.080 28.158 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.771 27.306 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.125 23.201 apply_single 127 13.6 0.001 0.001 22.124 23.201 ot_diis_step 116 11.6 0.014 0.015 21.814 21.816 qs_ot_get_p 127 10.4 0.001 0.001 20.857 21.545 multiply_cannon_sync_h2d 29820 15.5 17.696 20.828 17.696 20.828 cp_fm_cholesky_invert 11 10.9 16.401 16.414 16.401 16.414 qs_ot_p2m_diag 82 11.4 0.186 0.214 15.987 16.021 make_m2s 4970 13.5 0.091 0.098 14.147 15.827 make_images 4970 14.5 1.172 1.385 13.937 15.618 cp_dbcsr_syevd 82 12.4 0.006 0.006 14.792 14.792 sum_up_and_integrate 127 10.3 0.115 0.133 14.614 14.645 integrate_v_rspace 127 11.3 0.004 0.004 14.498 14.535 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.029 14.071 calculate_rho_elec 127 8.7 0.088 0.105 14.028 14.070 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.685 11.718 init_scf_run 11 5.9 0.000 0.001 11.713 11.714 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.713 11.714 cp_fm_diag_elpa_base 82 14.4 11.433 11.518 11.680 11.708 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.029 11.563 multiply_cannon_metrocomm4 27335 15.5 0.107 0.121 3.858 11.069 mp_irecv_dv 68888 16.3 3.652 10.667 3.652 10.667 dbcsr_mm_accdrv_process 61726 16.2 5.399 6.367 9.909 10.463 make_images_data 4970 15.5 0.068 0.080 8.361 10.338 hybrid_alltoall_any 5155 16.4 0.350 1.560 7.169 9.840 density_rs2pw 127 9.7 0.007 0.008 7.377 9.721 pw_transfer 1535 11.6 0.086 0.099 8.738 8.786 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.514 8.564 wfi_extrapolate 11 7.9 0.001 0.001 8.409 8.409 rs_pw_transfer 1038 11.9 0.014 0.017 5.646 8.012 fft_wrap_pw1pw2_140 519 13.2 1.326 1.346 7.517 7.573 grid_integrate_task_list 127 12.3 7.147 7.505 7.147 7.505 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.252 7.077 cp_fm_cholesky_decompose 22 10.9 6.814 6.899 6.814 6.899 calculate_dm_sparse 127 9.5 0.001 0.001 6.445 6.573 mp_sum_l 7884 12.9 4.226 6.301 4.226 6.301 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.108 6.119 grid_collocate_task_list 127 9.7 4.746 5.916 4.746 5.916 fft3d_ps 1281 14.7 2.786 2.961 5.839 5.892 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.347 5.417 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.223 5.413 mp_allgather_i34 2485 14.5 1.905 5.012 1.905 5.012 potential_pw2rs 127 12.3 0.016 0.018 4.922 4.942 mp_waitany 11660 13.9 2.479 4.870 2.479 4.870 mp_alltoall_d11v 2401 14.1 4.080 4.647 4.080 4.647 rs_pw_transfer_RS2PW_140 138 11.5 0.349 0.371 2.092 4.431 mp_sum_d 4451 12.1 2.595 3.997 2.595 3.997 dbcsr_complete_redistribute 393 12.7 0.770 0.845 3.091 3.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.741 3.803 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.208000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.272727, yerr=2.299838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 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 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 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 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 968.830976E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890532432 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57629. MP_Allreduce 11184 996. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.106 178.040 178.040 qs_mol_dyn_low 1 2.0 0.003 0.003 177.472 177.489 qs_forces 11 3.9 0.004 0.005 177.299 177.303 qs_energies 11 4.9 0.002 0.008 170.621 170.630 scf_env_do_scf 11 5.9 0.003 0.021 154.858 154.859 scf_env_do_scf_inner_loop 118 6.6 0.004 0.014 119.917 119.920 velocity_verlet 10 3.0 0.002 0.002 114.294 114.299 dbcsr_multiply_generic 2529 12.6 0.183 0.202 82.520 83.733 qs_scf_new_mos 118 7.6 0.001 0.001 81.014 81.399 qs_scf_loop_do_ot 118 8.6 0.002 0.011 81.013 81.398 ot_scf_mini 118 9.6 0.004 0.009 76.776 77.253 multiply_cannon 2529 13.6 0.512 0.538 62.583 66.540 multiply_cannon_loop 2529 14.6 1.136 1.208 59.796 62.432 ot_mini 118 10.6 0.001 0.001 42.941 43.425 mp_waitall_1 172006 16.6 25.216 35.120 25.216 35.120 init_scf_loop 11 6.9 0.003 0.018 34.839 34.840 rebuild_ks_matrix 129 8.3 0.001 0.001 31.180 31.700 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 31.179 31.699 prepare_preconditioner 11 7.9 0.000 0.000 30.764 30.826 make_preconditioner 11 8.9 0.000 0.002 30.764 30.826 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.293 29.767 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.065 28.548 multiply_cannon_multrec 20232 15.6 13.072 16.398 22.465 25.696 multiply_cannon_metrocomm3 20232 15.6 0.061 0.065 15.801 25.546 qs_ot_get_derivative 118 11.6 0.001 0.002 23.081 23.557 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.913 20.794 apply_single 129 13.6 0.001 0.001 19.913 20.794 ot_diis_step 118 11.6 0.018 0.019 19.745 19.745 qs_ot_get_p 129 10.4 0.001 0.002 19.084 19.604 make_m2s 5058 13.6 0.081 0.086 14.843 15.746 make_images 5058 14.6 1.162 1.254 14.608 15.510 multiply_cannon_sync_h2d 20232 15.6 13.589 15.411 13.589 15.411 sum_up_and_integrate 129 10.3 0.133 0.147 14.809 14.838 qs_ot_p2m_diag 84 11.4 0.268 0.275 14.781 14.791 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.691 14.723 calculate_rho_elec 129 8.7 0.133 0.149 14.691 14.722 integrate_v_rspace 129 11.3 0.004 0.005 14.676 14.702 cp_fm_cholesky_invert 11 10.9 14.284 14.292 14.284 14.292 cp_dbcsr_syevd 84 12.4 0.006 0.006 13.700 13.701 init_scf_run 11 5.9 0.000 0.001 10.673 10.673 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.673 10.673 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.472 10.496 cp_fm_diag_elpa_base 84 14.4 10.047 10.223 10.468 10.492 make_images_data 5058 15.6 0.063 0.073 8.880 10.234 multiply_cannon_metrocomm4 17703 15.6 0.066 0.076 3.574 9.665 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.155 9.531 hybrid_alltoall_any 5245 16.5 0.455 2.071 7.780 9.489 density_rs2pw 129 9.7 0.007 0.007 7.302 9.418 mp_irecv_dv 50659 16.2 3.446 9.402 3.446 9.402 pw_transfer 1559 11.6 0.087 0.104 8.976 9.072 dbcsr_mm_accdrv_process 41846 16.2 5.732 6.099 8.852 9.055 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 8.749 8.851 fft_wrap_pw1pw2_140 527 13.2 1.428 1.452 7.766 7.876 grid_integrate_task_list 129 12.3 7.334 7.804 7.334 7.804 wfi_extrapolate 11 7.9 0.001 0.001 7.498 7.498 rs_pw_transfer 1054 12.0 0.014 0.015 5.288 7.420 cp_fm_cholesky_decompose 22 10.9 7.257 7.324 7.257 7.324 cp_fm_upper_to_full 106 14.8 5.705 7.305 5.705 7.305 dbcsr_complete_redistribute 397 12.7 1.179 1.215 4.731 6.489 calculate_dm_sparse 129 9.5 0.001 0.001 5.890 5.976 grid_collocate_task_list 129 9.7 5.003 5.966 5.003 5.966 fft3d_ps 1301 14.7 2.762 2.996 5.841 5.936 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.527 5.538 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.569 5.322 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.606 5.313 mp_alltoall_d11v 2429 14.1 4.558 5.304 4.558 5.304 potential_pw2rs 129 12.3 0.021 0.024 4.786 4.800 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.575 4.704 mp_waitany 11836 13.9 2.424 4.629 2.424 4.629 mp_sum_l 8016 12.9 3.275 4.611 3.275 4.611 mp_allgather_i34 2529 14.6 1.266 4.231 1.266 4.231 transfer_fm_to_dbcsr 11 9.9 0.017 0.022 2.452 4.194 rs_pw_transfer_RS2PW_140 140 11.5 0.333 0.359 1.983 4.094 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.985 4.018 mp_alltoall_i22 720 14.1 2.036 3.895 2.036 3.895 qs_energies_init_hamiltonians 11 5.9 0.013 0.025 3.812 3.814 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.620 3.661 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.040000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=920.818182, yerr=9.123578 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.162719E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769793E+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 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921130560 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57809. MP_Allreduce 11152 1080. MP_Sync 87 MP_Alltoall 1724 12509439. 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 0.014 0.034 189.907 189.907 qs_mol_dyn_low 1 2.0 0.003 0.004 189.538 189.551 qs_forces 11 3.9 0.004 0.004 189.427 189.431 qs_energies 11 4.9 0.001 0.001 182.194 182.202 scf_env_do_scf 11 5.9 0.001 0.001 165.443 165.449 velocity_verlet 10 3.0 0.001 0.002 125.912 125.914 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 119.417 119.418 qs_scf_new_mos 118 7.6 0.001 0.001 81.548 81.928 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.547 81.927 dbcsr_multiply_generic 2527 12.6 0.186 0.194 80.907 81.743 ot_scf_mini 118 9.6 0.003 0.003 76.947 77.303 multiply_cannon 2527 13.6 0.558 0.582 56.274 59.090 multiply_cannon_loop 2527 14.6 1.823 1.942 52.507 54.483 init_scf_loop 11 6.9 0.000 0.000 45.905 45.906 ot_mini 118 10.6 0.001 0.001 43.245 43.580 prepare_preconditioner 11 7.9 0.000 0.000 41.761 41.787 make_preconditioner 11 8.9 0.000 0.000 41.761 41.787 make_full_inverse_cholesky 11 9.9 0.011 0.022 35.621 40.535 multiply_cannon_multrec 30324 15.6 13.641 18.605 26.628 31.285 rebuild_ks_matrix 129 8.3 0.001 0.001 30.205 30.544 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 30.204 30.543 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.206 27.500 mp_waitall_1 149060 16.7 17.134 27.272 17.134 27.272 qs_ot_get_derivative 118 11.6 0.001 0.002 23.374 23.736 make_m2s 5054 13.6 0.096 0.099 20.216 21.375 make_images 5054 14.6 1.945 2.263 19.909 21.067 qs_ot_get_p 129 10.4 0.001 0.001 19.752 20.108 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.258 19.897 apply_single 129 13.6 0.001 0.001 19.258 19.897 ot_diis_step 118 11.6 0.018 0.018 19.745 19.746 cp_fm_upper_to_full 105 14.8 11.311 16.636 11.311 16.636 cp_fm_cholesky_invert 11 10.9 16.058 16.067 16.058 16.067 qs_ot_p2m_diag 83 11.4 0.342 0.389 15.563 15.614 multiply_cannon_metrocomm3 30324 15.6 0.050 0.053 6.540 14.984 sum_up_and_integrate 129 10.3 0.141 0.153 14.867 14.896 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.727 14.765 calculate_rho_elec 129 8.7 0.177 0.193 14.727 14.765 integrate_v_rspace 129 11.3 0.004 0.004 14.726 14.758 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.134 14.135 dbcsr_mm_accdrv_process 62756 16.2 8.577 9.695 12.552 13.044 make_images_data 5054 15.6 0.067 0.073 10.725 12.549 dbcsr_complete_redistribute 395 12.7 1.499 1.630 8.838 12.528 hybrid_alltoall_any 5240 16.5 0.534 2.250 9.747 11.780 multiply_cannon_sync_h2d 30324 15.6 10.577 11.566 10.577 11.566 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.464 11.159 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.896 10.914 cp_fm_diag_elpa_base 83 14.4 9.942 10.264 10.889 10.906 init_scf_run 11 5.9 0.000 0.001 10.865 10.866 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.865 10.866 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.734 9.995 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.117 9.725 pw_transfer 1559 11.6 0.087 0.103 9.211 9.286 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.983 9.064 mp_alltoall_i22 718 14.1 5.428 9.052 5.428 9.052 density_rs2pw 129 9.7 0.006 0.007 7.050 8.531 fft_wrap_pw1pw2_140 527 13.2 1.575 1.610 7.996 8.093 grid_integrate_task_list 129 12.3 7.562 8.000 7.562 8.000 wfi_extrapolate 11 7.9 0.001 0.001 7.709 7.709 cp_fm_cholesky_decompose 22 10.9 7.503 7.588 7.503 7.588 multiply_cannon_metrocomm4 25270 15.6 0.084 0.095 2.868 7.355 mp_irecv_dv 76685 16.2 2.712 7.074 2.712 7.074 calculate_dm_sparse 129 9.5 0.001 0.001 6.313 6.387 rs_pw_transfer 1054 12.0 0.013 0.014 4.679 6.235 grid_collocate_task_list 129 9.7 5.188 5.935 5.188 5.935 fft3d_ps 1301 14.7 2.851 2.923 5.882 5.934 mp_alltoall_d11v 2423 14.1 4.964 5.772 4.964 5.772 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.486 5.553 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.564 4.667 potential_pw2rs 129 12.3 0.023 0.024 4.557 4.570 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.413 4.475 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.439 4.440 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.300 4.356 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.907000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1091.090909, yerr=18.337515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/19/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 5.865089E+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 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.539944E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58203. MP_Allreduce 11082 1166. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.031 171.912 171.913 qs_mol_dyn_low 1 2.0 0.003 0.004 171.523 171.537 qs_forces 11 3.9 0.004 0.005 171.421 171.425 qs_energies 11 4.9 0.001 0.001 163.828 163.837 scf_env_do_scf 11 5.9 0.001 0.001 146.603 146.605 velocity_verlet 10 3.0 0.002 0.002 112.649 112.653 scf_env_do_scf_inner_loop 117 6.6 0.004 0.016 110.924 110.925 dbcsr_multiply_generic 2507 12.6 0.179 0.190 72.173 72.644 qs_scf_new_mos 117 7.6 0.001 0.001 72.361 72.472 qs_scf_loop_do_ot 117 8.6 0.001 0.001 72.361 72.471 ot_scf_mini 117 9.6 0.003 0.004 67.939 68.040 multiply_cannon 2507 13.6 0.561 0.578 53.606 56.601 multiply_cannon_loop 2507 14.6 0.813 0.843 50.472 51.509 ot_mini 117 10.6 0.001 0.001 37.835 37.935 init_scf_loop 11 6.9 0.000 0.000 35.533 35.534 prepare_preconditioner 11 7.9 0.000 0.000 31.529 31.559 make_preconditioner 11 8.9 0.000 0.000 31.529 31.559 mp_waitall_1 125778 16.7 24.794 31.256 24.794 31.256 rebuild_ks_matrix 128 8.3 0.001 0.001 29.829 29.975 qs_ks_build_kohn_sham_matrix 128 9.3 0.020 0.044 29.828 29.975 make_full_inverse_cholesky 11 9.9 0.017 0.028 29.398 29.666 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.056 27.194 multiply_cannon_multrec 10028 15.6 10.346 16.328 17.870 22.264 qs_ot_get_derivative 117 11.6 0.002 0.002 20.527 20.622 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 12.949 20.507 cp_fm_cholesky_invert 11 10.9 17.985 17.992 17.985 17.992 qs_ot_get_p 128 10.4 0.001 0.001 17.514 17.639 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 17.360 17.515 apply_single 128 13.6 0.001 0.001 17.360 17.514 ot_diis_step 117 11.6 0.020 0.020 17.236 17.236 make_m2s 5014 13.6 0.066 0.071 14.655 15.582 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.416 15.449 calculate_rho_elec 128 8.7 0.259 0.269 15.416 15.448 make_images 5014 14.6 2.187 2.615 14.350 15.272 sum_up_and_integrate 128 10.3 0.181 0.191 14.968 15.009 integrate_v_rspace 128 11.3 0.004 0.004 14.786 14.837 qs_ot_p2m_diag 83 11.4 0.495 0.501 13.601 13.616 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.438 12.439 multiply_cannon_sync_h2d 10028 15.6 10.686 11.046 10.686 11.046 init_scf_run 11 5.9 0.000 0.001 10.445 10.445 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.445 10.445 make_images_data 5014 15.6 0.056 0.065 8.354 9.762 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.565 9.577 cp_fm_diag_elpa_base 83 14.4 9.318 9.403 9.558 9.570 pw_transfer 1547 11.6 0.086 0.095 9.438 9.458 hybrid_alltoall_any 5200 16.5 0.843 3.779 8.179 9.342 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.214 9.240 fft_wrap_pw1pw2_140 523 13.2 1.918 1.958 8.174 8.203 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.050 8.125 grid_integrate_task_list 128 12.3 7.765 8.095 7.765 8.095 cp_fm_cholesky_decompose 22 10.9 7.787 7.915 7.787 7.915 dbcsr_mm_accdrv_process 20762 16.1 3.216 4.507 7.172 7.861 multiply_cannon_metrocomm1 10028 15.6 0.029 0.030 4.290 7.815 density_rs2pw 128 9.7 0.006 0.006 6.862 7.743 wfi_extrapolate 11 7.9 0.001 0.001 7.381 7.381 calculate_dm_sparse 128 9.5 0.001 0.001 6.069 6.156 grid_collocate_task_list 128 9.7 5.480 6.140 5.480 6.140 multiply_cannon_metrocomm4 7521 15.6 0.026 0.029 1.870 5.923 mp_irecv_dv 28860 15.9 1.830 5.827 1.830 5.827 fft3d_ps 1291 14.7 2.764 2.841 5.687 5.715 dbcsr_complete_redistribute 395 12.7 2.124 2.189 5.162 5.546 mp_alltoall_d11v 2415 14.1 4.881 5.500 4.881 5.500 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.275 5.276 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.085 5.093 rs_pw_transfer 1046 11.9 0.012 0.013 4.117 5.015 mp_allgather_i34 2507 14.6 1.320 4.640 1.320 4.640 potential_pw2rs 128 12.3 0.026 0.027 4.386 4.399 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.034 4.078 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.570 3.882 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.630 3.731 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.675 3.686 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.644 3.684 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.357 3.667 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.409 3.522 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=171.913000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1441.363636, yerr=27.039610 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 11.606412E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.155616E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3981 59437. MP_Allreduce 11030 1505. 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 0.024 0.043 296.714 296.715 qs_mol_dyn_low 1 2.0 0.003 0.004 296.153 296.178 qs_forces 11 3.9 0.005 0.005 296.052 296.056 qs_energies 11 4.9 0.001 0.001 286.650 286.662 scf_env_do_scf 11 5.9 0.001 0.001 263.592 263.597 velocity_verlet 10 3.0 0.002 0.002 213.969 213.977 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 137.558 137.559 init_scf_loop 11 6.9 0.000 0.000 125.759 125.760 prepare_preconditioner 11 7.9 0.000 0.000 120.730 120.749 make_preconditioner 11 8.9 0.000 0.000 120.730 120.749 make_full_inverse_cholesky 11 9.9 0.038 0.039 96.205 117.892 qs_scf_new_mos 116 7.6 0.001 0.001 88.389 88.473 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.388 88.472 ot_scf_mini 116 9.6 0.003 0.004 83.551 83.584 dbcsr_multiply_generic 2485 12.5 0.208 0.219 81.066 81.512 cp_fm_upper_to_full 104 14.8 54.081 77.564 54.081 77.564 multiply_cannon 2485 13.5 0.670 0.722 58.492 59.319 multiply_cannon_loop 2485 14.5 1.036 1.073 54.608 55.919 dbcsr_complete_redistribute 393 12.7 3.999 4.041 30.435 44.259 ot_mini 116 10.6 0.001 0.001 43.679 43.720 copy_fm_to_dbcsr 208 11.6 0.001 0.001 26.959 40.738 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.482 38.022 rebuild_ks_matrix 127 8.3 0.001 0.001 37.090 37.116 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 37.089 37.115 mp_alltoall_i22 712 14.1 22.261 36.137 22.261 36.137 qs_ks_update_qs_env 127 7.6 0.001 0.001 34.016 34.046 cp_fm_cholesky_invert 11 10.9 33.138 33.145 33.138 33.145 mp_waitall_1 102768 16.8 27.733 31.826 27.733 31.826 qs_ot_get_p 127 10.4 0.001 0.001 25.006 25.077 qs_ot_get_derivative 116 11.6 0.002 0.002 24.233 24.271 qs_ot_p2m_diag 82 11.4 0.868 0.875 21.084 21.113 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.260 20.278 calculate_rho_elec 127 8.7 0.477 0.478 20.259 20.277 multiply_cannon_metrocomm3 9940 15.5 0.024 0.026 18.928 20.227 make_m2s 4970 13.5 0.074 0.077 18.117 19.479 ot_diis_step 116 11.6 0.022 0.022 19.414 19.414 sum_up_and_integrate 127 10.3 0.318 0.319 19.300 19.388 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.311 19.312 integrate_v_rspace 127 11.3 0.004 0.004 18.982 19.069 make_images 4970 14.5 3.052 3.252 17.642 19.006 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.768 18.870 apply_single 127 13.6 0.001 0.001 18.768 18.870 multiply_cannon_multrec 9940 15.5 10.216 12.000 17.910 17.985 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.190 16.191 cp_fm_diag_elpa_base 82 14.4 11.781 13.373 16.187 16.187 multiply_cannon_sync_h2d 9940 15.5 14.195 14.227 14.195 14.227 init_scf_run 11 5.9 0.000 0.001 12.706 12.706 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.706 12.706 hybrid_alltoall_any 5155 16.4 1.306 3.081 10.278 12.307 make_images_data 4970 15.5 0.063 0.070 10.073 12.114 pw_transfer 1535 11.6 0.093 0.094 11.300 11.308 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 11.067 11.075 fft_wrap_pw1pw2_140 519 13.2 3.077 3.124 9.871 9.879 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.522 9.554 dbcsr_mm_accdrv_process 20590 16.0 4.153 5.780 7.447 9.277 wfi_extrapolate 11 7.9 0.001 0.001 9.158 9.158 cp_fm_cholesky_decompose 22 10.9 8.850 8.873 8.850 8.873 grid_integrate_task_list 127 12.3 8.520 8.729 8.520 8.729 mp_alltoall_d11v 2401 14.1 7.831 8.518 7.831 8.518 qs_energies_init_hamiltonians 11 5.9 0.003 0.013 8.180 8.182 density_rs2pw 127 9.7 0.005 0.005 7.863 8.026 calculate_dm_sparse 127 9.5 0.001 0.001 6.706 6.794 grid_collocate_task_list 127 9.7 6.381 6.464 6.381 6.464 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.333 6.367 rs_scatter_matrices 138 9.7 3.937 4.830 5.999 6.217 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.138 6.191 fft3d_ps 1281 14.7 2.830 2.839 6.155 6.184 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.715000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2852.181818, yerr=161.608291 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 1.259561E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.050 85.236 85.238 qs_energies 1 2.0 0.000 0.000 84.708 84.716 ls_scf 1 3.0 0.000 0.000 83.789 83.796 dbcsr_multiply_generic 111 6.7 0.020 0.026 72.571 72.694 multiply_cannon 111 7.7 0.017 0.020 55.911 57.100 multiply_cannon_loop 111 8.7 0.229 0.250 52.548 53.830 ls_scf_main 1 4.0 0.000 0.000 52.249 52.249 density_matrix_trs4 2 5.0 0.002 0.003 46.682 46.762 ls_scf_init_scf 1 4.0 0.000 0.000 28.492 28.494 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.352 27.401 mp_waitall_1 11031 10.9 22.355 25.300 22.355 25.300 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.094 25.107 multiply_cannon_multrec 2664 9.7 8.167 8.912 15.588 17.340 multiply_cannon_sync_h2d 2664 9.7 13.531 15.885 13.531 15.885 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.708 13.876 make_m2s 222 7.7 0.010 0.013 13.038 13.453 make_images 222 8.7 0.101 0.111 13.015 13.429 make_images_data 222 9.7 0.005 0.006 7.561 8.100 dbcsr_mm_accdrv_process 4760 10.4 0.593 0.710 7.037 7.999 hybrid_alltoall_any 227 10.6 0.220 1.856 6.693 7.907 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.425 7.713 dbcsr_mm_accdrv_process_sort 4760 11.4 6.244 7.132 6.244 7.132 calculate_norms 4752 9.8 5.532 6.235 5.532 6.235 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.003 5.185 mp_sum_l 887 5.1 3.080 4.839 3.080 4.839 make_images_sizes 222 9.7 0.000 0.000 0.689 3.757 mp_alltoall_i44 222 10.7 0.689 3.757 0.689 3.757 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.048 3.714 mp_irecv_dv 6231 10.9 2.031 3.694 2.031 3.694 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.299 3.614 arnoldi_extremal 4 6.8 0.000 0.000 3.183 3.206 arnoldi_normal_ev 4 7.8 0.005 0.009 3.183 3.206 build_subspace 16 8.4 0.009 0.012 3.088 3.090 ls_scf_post 1 4.0 0.000 0.000 3.048 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.870 2.911 dbcsr_special_finalize 555 9.7 0.006 0.006 2.421 2.811 dbcsr_merge_single_wm 555 10.7 0.461 0.594 2.412 2.801 make_images_pack 222 9.7 2.216 2.638 2.218 2.640 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.303 2.562 dbcsr_sort_data 658 11.4 2.209 2.554 2.209 2.554 dbcsr_matrix_vector_mult_local 304 10.0 2.065 2.454 2.067 2.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.343 2.416 buffer_matrices_ensure_size 222 8.7 1.759 2.043 1.759 2.043 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.785 1.786 rebuild_ks_matrix 3 7.3 0.000 0.000 1.775 1.777 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.775 1.777 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.238000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 2.173211E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.037 90.368 90.369 qs_energies 1 2.0 0.000 0.000 89.935 89.940 ls_scf 1 3.0 0.000 0.000 88.605 88.609 dbcsr_multiply_generic 111 6.7 0.016 0.019 74.783 75.042 multiply_cannon 111 7.7 0.027 0.036 52.870 57.378 ls_scf_main 1 4.0 0.000 0.000 55.093 55.094 multiply_cannon_loop 111 8.7 0.136 0.147 50.046 53.915 density_matrix_trs4 2 5.0 0.002 0.003 49.369 49.630 mp_waitall_1 9105 10.9 20.758 30.300 20.758 30.300 ls_scf_init_scf 1 4.0 0.000 0.000 29.864 29.866 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.650 28.756 multiply_cannon_multrec 1332 9.7 13.391 16.620 22.723 27.071 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.271 26.281 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.508 20.947 make_m2s 222 7.7 0.008 0.009 15.145 15.677 make_images 222 8.7 1.373 1.701 15.114 15.647 dbcsr_mm_accdrv_process 4041 10.4 0.337 0.509 8.923 10.493 dbcsr_mm_accdrv_process_sort 4041 11.4 8.442 9.969 8.442 9.969 make_images_data 222 9.7 0.005 0.005 8.786 9.709 hybrid_alltoall_any 227 10.6 0.543 2.547 8.124 9.511 mp_sum_l 887 5.1 5.288 8.596 5.288 8.596 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.209 7.785 mp_irecv_dv 3311 11.0 3.189 7.734 3.189 7.734 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.990 6.879 calculate_norms 2376 9.8 6.082 6.727 6.082 6.727 multiply_cannon_sync_h2d 1332 9.7 4.902 6.344 4.902 6.344 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.932 5.158 arnoldi_extremal 4 6.8 0.000 0.000 4.616 4.630 arnoldi_normal_ev 4 7.8 0.001 0.005 4.616 4.630 build_subspace 16 8.4 0.014 0.021 4.368 4.370 ls_scf_post 1 4.0 0.000 0.000 3.648 3.652 ls_scf_store_result 1 5.0 0.000 0.000 3.386 3.473 dbcsr_matrix_vector_mult 304 9.0 0.010 0.023 3.158 3.384 dbcsr_matrix_vector_mult_local 304 10.0 2.770 3.249 2.772 3.251 mp_allgather_i34 111 8.7 0.810 3.075 0.810 3.075 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.638 2.740 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.115 2.562 dbcsr_data_new 4174 10.1 2.110 2.405 2.110 2.405 make_images_pack 222 9.7 1.829 2.136 1.831 2.139 dbcsr_sort_data 436 11.2 1.836 2.082 1.836 2.082 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.870 1.872 rebuild_ks_matrix 3 7.3 0.000 0.000 1.857 1.859 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.005 1.857 1.859 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.369000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 2.901107E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.044 92.440 92.441 qs_energies 1 2.0 0.000 0.000 91.860 91.864 ls_scf 1 3.0 0.000 0.000 90.337 90.341 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.809 75.067 ls_scf_main 1 4.0 0.000 0.000 56.129 56.133 multiply_cannon 111 7.7 0.032 0.078 51.918 55.316 multiply_cannon_loop 111 8.7 0.117 0.129 49.184 53.421 density_matrix_trs4 2 5.0 0.002 0.003 50.173 50.395 mp_waitall_1 7281 11.0 22.982 33.071 22.982 33.071 ls_scf_init_scf 1 4.0 0.000 0.000 30.515 30.518 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.277 29.380 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.883 26.896 multiply_cannon_multrec 888 9.7 12.785 15.746 21.394 24.985 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.779 22.763 make_m2s 222 7.7 0.007 0.008 15.981 16.715 make_images 222 8.7 1.592 1.858 15.943 16.676 make_images_data 222 9.7 0.004 0.005 9.298 10.406 hybrid_alltoall_any 227 10.6 0.643 2.952 8.934 10.204 dbcsr_mm_accdrv_process 3754 10.4 0.318 0.487 8.136 9.345 dbcsr_mm_accdrv_process_sort 3754 11.4 7.700 8.858 7.700 8.858 mp_sum_l 887 5.1 5.193 8.675 5.193 8.675 multiply_cannon_sync_h2d 888 9.7 6.066 7.178 6.066 7.178 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.553 7.069 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.461 6.933 mp_irecv_dv 2335 11.1 2.445 6.877 2.445 6.877 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.015 6.662 arnoldi_extremal 4 6.8 0.000 0.000 5.136 5.167 arnoldi_normal_ev 4 7.8 0.059 0.084 5.135 5.166 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.764 5.030 build_subspace 16 8.4 0.014 0.020 4.768 4.775 calculate_norms 1584 9.8 4.341 4.733 4.341 4.733 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.462 3.789 ls_scf_post 1 4.0 0.000 0.000 3.693 3.697 dbcsr_matrix_vector_mult_local 304 10.0 3.051 3.629 3.053 3.631 mp_allgather_i34 111 8.7 0.834 3.581 0.834 3.581 ls_scf_store_result 1 5.0 0.000 0.000 3.435 3.518 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.892 3.007 dbcsr_data_new 4116 9.9 2.107 2.464 2.107 2.464 dbcsr_sort_data 325 11.1 1.876 2.133 1.876 2.133 make_images_sizes 222 9.7 0.000 0.000 0.837 2.026 mp_alltoall_i44 222 10.7 0.837 2.026 0.837 2.026 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.916 1.918 rebuild_ks_matrix 3 7.3 0.000 0.000 1.898 1.900 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.898 1.899 make_images_pack 222 9.7 1.629 1.889 1.632 1.892 dbcsr_finalize 304 7.8 0.027 0.033 1.618 1.879 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.441000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2214.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 3.358650E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.051 98.222 98.223 qs_energies 1 2.0 0.000 0.000 97.577 97.582 ls_scf 1 3.0 0.000 0.001 95.819 95.827 dbcsr_multiply_generic 111 6.7 0.017 0.019 79.211 79.451 ls_scf_main 1 4.0 0.000 0.002 59.423 59.425 multiply_cannon 111 7.7 0.040 0.085 52.018 56.825 density_matrix_trs4 2 5.0 0.002 0.004 53.258 53.393 multiply_cannon_loop 111 8.7 0.152 0.167 46.995 50.031 ls_scf_init_scf 1 4.0 0.001 0.008 33.122 33.128 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.875 31.938 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.093 29.113 mp_waitall_1 6369 11.0 23.003 28.986 23.003 28.986 multiply_cannon_multrec 1332 9.7 14.201 17.317 22.176 24.819 make_m2s 222 7.7 0.008 0.010 21.274 22.676 make_images 222 8.7 3.141 3.596 21.222 22.626 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.319 17.602 make_images_data 222 9.7 0.004 0.005 11.856 13.499 hybrid_alltoall_any 227 10.6 0.808 3.775 11.316 12.967 dbcsr_mm_accdrv_process 3641 10.4 0.297 0.479 7.620 9.132 dbcsr_mm_accdrv_process_sort 3641 11.4 7.166 8.641 7.166 8.641 mp_sum_l 887 5.1 4.345 8.095 4.345 8.095 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.304 6.456 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.665 6.042 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.099 6.020 mp_irecv_dv 3229 10.9 2.074 5.932 2.074 5.932 multiply_cannon_sync_h2d 1332 9.7 5.445 5.884 5.445 5.884 arnoldi_extremal 4 6.8 0.000 0.000 5.245 5.263 arnoldi_normal_ev 4 7.8 0.002 0.007 5.245 5.262 build_subspace 16 8.4 0.014 0.021 4.894 4.901 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.619 4.775 calculate_norms 2376 9.8 4.189 4.545 4.189 4.545 mp_allgather_i34 111 8.7 2.126 4.381 2.126 4.381 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.614 3.910 dbcsr_matrix_vector_mult_local 304 10.0 3.230 3.724 3.232 3.725 dbcsr_sort_data 658 11.4 3.043 3.381 3.043 3.381 ls_scf_post 1 4.0 0.000 0.001 3.273 3.278 dbcsr_special_finalize 555 9.7 0.006 0.007 2.799 3.256 dbcsr_merge_single_wm 555 10.7 0.535 0.661 2.790 3.248 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.041 3.093 ls_scf_store_result 1 5.0 0.000 0.000 3.014 3.077 dbcsr_data_release 10477 10.7 1.570 2.370 1.570 2.370 dbcsr_finalize 304 7.8 0.051 0.061 1.804 1.985 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.968 1.969 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.223000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2750.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 4.740878E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.056 91.833 91.835 qs_energies 1 2.0 0.000 0.000 91.032 91.036 ls_scf 1 3.0 0.000 0.000 89.087 89.091 dbcsr_multiply_generic 111 6.7 0.018 0.019 70.504 70.688 ls_scf_main 1 4.0 0.000 0.000 56.385 56.385 multiply_cannon 111 7.7 0.095 0.188 52.438 55.367 multiply_cannon_loop 111 8.7 0.088 0.093 49.862 51.237 density_matrix_trs4 2 5.0 0.002 0.003 49.322 49.412 ls_scf_init_scf 1 4.0 0.000 0.000 29.301 29.301 mp_waitall_1 5436 11.0 24.168 28.802 24.168 28.802 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.007 28.042 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.932 25.950 multiply_cannon_multrec 444 9.7 13.690 16.366 20.810 22.384 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.533 15.171 make_m2s 222 7.7 0.005 0.006 13.395 14.324 make_images 222 8.7 2.050 2.496 13.327 14.255 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.319 13.659 make_images_data 222 9.7 0.003 0.004 8.132 9.589 hybrid_alltoall_any 227 10.6 0.801 3.810 8.073 9.368 dbcsr_mm_accdrv_process 3003 10.4 0.347 0.432 6.806 7.898 multiply_cannon_sync_h2d 444 9.7 6.709 7.735 6.709 7.735 dbcsr_mm_accdrv_process_sort 3003 11.4 6.433 7.504 6.433 7.504 arnoldi_extremal 4 6.8 0.000 0.000 5.848 5.867 arnoldi_normal_ev 4 7.8 0.002 0.005 5.848 5.867 build_subspace 16 8.4 0.015 0.020 5.454 5.463 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.425 4.688 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.197 4.402 mp_sum_l 887 5.1 2.659 4.356 2.659 4.356 dbcsr_matrix_vector_mult_local 304 10.0 3.721 4.205 3.723 4.207 calculate_norms 792 9.8 3.634 3.751 3.634 3.751 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.606 3.663 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.510 3.650 mp_irecv_dv 1241 11.2 1.498 3.629 1.498 3.629 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.883 3.550 mp_allgather_i34 111 8.7 1.136 3.535 1.136 3.535 ls_scf_post 1 4.0 0.000 0.000 3.402 3.405 make_images_sizes 222 9.7 0.000 0.000 0.849 3.241 mp_alltoall_i44 222 10.7 0.848 3.241 0.848 3.241 ls_scf_store_result 1 5.0 0.000 0.000 3.196 3.225 dbcsr_finalize 304 7.8 0.062 0.077 2.215 2.306 dbcsr_data_new 4608 9.7 1.788 2.248 1.788 2.248 dbcsr_merge_all 275 8.9 0.484 0.537 2.072 2.136 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.088 2.089 rebuild_ks_matrix 3 7.3 0.000 0.000 2.056 2.056 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.056 2.056 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.929 1.929 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.835000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3704.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 8.870449E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.075 0.093 110.279 110.280 qs_energies 1 2.0 0.000 0.000 108.873 108.878 ls_scf 1 3.0 0.000 0.000 105.943 105.948 dbcsr_multiply_generic 111 6.7 0.024 0.028 79.352 79.492 ls_scf_main 1 4.0 0.000 0.000 63.819 63.820 multiply_cannon 111 7.7 0.146 0.210 52.855 54.920 density_matrix_trs4 2 5.0 0.002 0.003 54.745 54.803 multiply_cannon_loop 111 8.7 0.100 0.112 49.888 50.600 ls_scf_init_scf 1 4.0 0.000 0.000 38.337 38.337 ls_scf_init_matrix_S 1 5.0 0.000 0.000 36.753 36.783 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 34.041 34.052 mp_waitall_1 4527 11.1 22.348 26.237 22.348 26.237 make_m2s 222 7.7 0.006 0.006 22.753 23.799 make_images 222 8.7 3.581 3.893 22.643 23.686 multiply_cannon_multrec 444 9.7 17.924 18.694 22.571 23.348 hybrid_alltoall_any 227 10.6 1.655 3.614 12.895 15.851 make_images_data 222 9.7 0.004 0.004 13.123 15.217 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.633 14.962 multiply_cannon_sync_h2d 444 9.7 8.785 8.852 8.785 8.852 arnoldi_extremal 4 6.8 0.000 0.000 7.413 7.427 arnoldi_normal_ev 4 7.8 0.003 0.010 7.413 7.427 build_subspace 16 8.4 0.026 0.036 6.859 6.867 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.519 5.673 dbcsr_matrix_vector_mult_local 304 10.0 5.103 5.412 5.106 5.415 compute_matrix_preconditioner 1 6.0 0.002 0.002 5.286 5.292 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.183 5.280 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.879 5.142 acc_transpose_blocks 444 9.7 0.003 0.003 4.178 4.746 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 4.093 4.661 jit_kernel_transpose 1 13.0 4.088 4.655 4.088 4.655 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.345 4.475 4.607 dbcsr_mm_accdrv_process_sort 1814 11.4 4.140 4.275 4.140 4.275 ls_scf_post 1 4.0 0.000 0.000 3.787 3.792 make_images_sizes 222 9.7 0.000 0.000 1.471 3.606 mp_alltoall_i44 222 10.7 1.471 3.606 1.471 3.606 ls_scf_store_result 1 5.0 0.000 0.000 3.513 3.548 mp_allgather_i34 111 8.7 1.056 3.385 1.056 3.385 calculate_norms 792 9.8 3.234 3.282 3.234 3.282 dbcsr_finalize 304 7.8 0.082 0.090 3.080 3.190 dbcsr_merge_all 275 8.9 0.885 0.919 2.864 2.968 qs_energies_init_hamiltonians 1 3.0 0.002 0.005 2.900 2.900 dbcsr_complete_redistribute 5 7.6 1.438 1.476 2.747 2.869 matrix_ls_to_qs 2 6.0 0.000 0.000 2.413 2.546 dbcsr_sort_data 325 11.1 2.439 2.508 2.439 2.508 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.475 2.477 rebuild_ks_matrix 3 7.3 0.000 0.000 2.409 2.410 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.408 2.410 dbcsr_new_transposed 4 7.5 0.268 0.308 2.379 2.396 dbcsr_data_new 6591 9.6 1.862 2.335 1.862 2.335 dbcsr_frobenius_norm 74 6.6 2.058 2.141 2.215 2.247 dbcsr_add_d 103 6.2 0.000 0.000 2.129 2.215 dbcsr_add_anytype 103 7.2 0.859 0.891 2.128 2.215 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=110.280000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6975.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07_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 593.100800E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4037197. 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 0.046 0.126 241.501 241.503 qs_mol_dyn_low 1 2.0 0.003 0.008 240.427 240.449 qs_forces 5 3.8 0.004 0.010 240.349 240.353 qs_energies 5 4.8 0.001 0.006 237.079 237.113 scf_env_do_scf 5 5.8 0.000 0.001 219.347 219.350 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 190.787 190.789 qs_scf_new_mos 105 7.6 0.000 0.001 146.875 147.080 qs_scf_loop_do_ot 105 8.6 0.001 0.001 146.875 147.079 dbcsr_multiply_generic 1445 12.2 0.125 0.132 138.571 139.223 ot_scf_mini 105 9.6 0.003 0.004 136.806 136.922 multiply_cannon 1445 13.2 0.276 0.286 117.752 119.845 multiply_cannon_loop 1445 14.2 2.837 2.986 115.746 117.849 velocity_verlet 4 3.0 0.001 0.002 111.376 111.377 ot_mini 105 10.6 0.001 0.001 61.611 61.761 qs_ot_get_p 112 10.4 0.001 0.001 44.667 44.988 mp_waitall_1 488190 16.1 36.798 44.349 36.798 44.349 multiply_cannon_multrec 69360 15.2 29.582 34.656 39.569 44.285 qs_ot_get_derivative 55 11.6 0.001 0.002 39.771 39.923 multiply_cannon_metrocomm3 69360 15.2 0.205 0.215 26.322 34.406 qs_ot_p2m_diag 40 11.0 0.020 0.031 33.078 33.148 multiply_cannon_sync_h2d 69360 15.2 29.047 32.902 29.047 32.902 rebuild_ks_matrix 110 8.4 0.000 0.000 30.734 30.919 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.015 30.734 30.918 cp_dbcsr_syevd 40 12.0 0.002 0.003 29.475 29.476 init_scf_loop 7 6.6 0.000 0.006 28.529 28.530 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.088 28.248 cp_fm_syevd 40 13.0 0.000 0.000 23.445 23.608 prepare_preconditioner 7 7.6 0.000 0.000 23.371 23.398 make_preconditioner 7 8.6 0.000 0.003 23.371 23.398 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.118 23.381 apply_single 62 13.6 0.000 0.000 23.118 23.381 ot_new_cg_direction 55 11.6 0.000 0.001 21.084 21.085 qs_rho_update_rho_low 110 7.6 0.001 0.001 19.572 19.957 calculate_rho_elec 110 8.6 0.031 0.033 19.571 19.956 cp_fm_redistribute_end 40 14.0 9.261 18.450 9.269 18.457 cp_fm_syevd_base 40 14.0 9.173 18.363 9.173 18.363 make_full_inverse_cholesky 7 9.6 0.000 0.000 15.893 15.946 rs_pw_transfer 690 11.5 0.011 0.013 14.461 15.870 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.234 15.482 init_scf_run 5 5.8 0.000 0.001 15.073 15.074 scf_env_initial_rho_setup 5 6.8 0.002 0.003 15.073 15.074 density_rs2pw 110 9.6 0.006 0.007 13.341 14.724 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.364 14.485 mp_sum_l 4764 12.2 13.039 13.924 13.039 13.924 pw_transfer 1645 12.4 0.083 0.106 12.315 12.602 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 12.172 12.465 calculate_dm_sparse 110 9.5 0.000 0.001 11.758 12.029 cp_fm_cholesky_invert 7 10.6 11.184 11.194 11.184 11.194 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.621 10.714 dbcsr_mm_accdrv_process 154766 15.8 6.221 6.411 9.854 10.676 qs_vxc_create 110 10.4 0.002 0.004 10.619 10.670 fft_wrap_pw1pw2_240 915 15.0 1.189 1.287 10.313 10.608 check_diag 80 13.5 8.593 8.870 10.395 10.560 acc_transpose_blocks 69360 15.2 0.354 0.369 9.933 10.442 calculate_first_density_matrix 1 7.0 0.000 0.006 10.057 10.075 sum_up_and_integrate 60 10.3 0.028 0.031 10.060 10.073 integrate_v_rspace 60 11.3 0.001 0.002 10.032 10.044 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 9.854 9.869 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.425 9.478 fft3d_pb 915 16.0 2.381 2.654 8.381 8.706 multiply_cannon_metrocomm1 69360 15.2 0.098 0.104 4.933 8.327 make_m2s 2890 13.2 0.081 0.092 7.328 7.910 make_images 2890 14.2 0.241 0.261 7.220 7.801 xc_rho_set_and_dset_create 110 12.4 0.081 0.122 7.388 7.659 acc_transpose_blocks_kernels 69360 16.2 0.841 0.883 7.159 7.576 make_full_single_inverse 7 9.6 0.001 0.002 7.204 7.230 xc_vxc_pw_create 60 11.3 0.038 0.050 7.149 7.199 jit_kernel_transpose 5 15.0 6.318 6.708 6.318 6.708 xc_pw_derive 510 13.4 0.005 0.006 6.317 6.410 potential_pw2rs 60 12.3 0.003 0.003 5.998 6.042 mp_waitany 7680 13.5 4.485 5.917 4.485 5.917 mp_alltoall_z22v 2340 17.7 5.481 5.787 5.481 5.787 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=241.503000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.800000, yerr=3.815757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: f3ef4210c3ff08407ae3a4dc0bcdd6a960cddd07 Summary: empty Status: OK