=== 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: 6157caa8a9797a75acab47d9ac617213a7024aaf ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, # LIBGRPP 20231215 # # 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: 15.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/01 job id: 50524736 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/02 job id: 50524738 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/03 job id: 50524739 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/04 job id: 50524741 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/05 job id: 50524743 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/06 job id: 50524746 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/07 job id: 50524748 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/08 job id: 50524749 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/09 job id: 50524750 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/10 job id: 50524751 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/11 job id: 50524752 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/12 job id: 50524753 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/13 job id: 50524754 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/14 job id: 50524755 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/15 job id: 50524756 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/16 job id: 50524757 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/17 job id: 50524758 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/18 job id: 50524759 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/19 job id: 50524760 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/20 job id: 50524761 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/21 job id: 50524762 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/22 job id: 50524763 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/23 job id: 50524764 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/24 job id: 50524765 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/25 job id: 50524766 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/26 job id: 50524767 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/27 job id: 50524768 --- 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/6157caa8a9797a75acab47d9ac617213a7024aaf_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 0.018 0.035 133.632 133.633 farming_run 1 2.0 133.075 133.077 133.603 133.607 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.499869E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.023 115.077 115.078 qs_energies 1 2.0 0.000 0.000 114.893 114.895 mp2_main 1 3.0 0.000 0.000 112.835 112.838 mp2_gpw_main 1 4.0 0.027 0.033 111.854 111.857 mp2_ri_gpw_compute_in 1 5.0 0.171 0.174 92.695 93.155 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.611 55.071 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.164 41.021 46.157 get_2c_integrals 1 6.0 0.008 0.009 36.745 37.913 integrate_v_rspace 273 8.0 0.435 0.450 24.641 29.510 pw_transfer 6555 10.6 0.382 0.394 26.733 27.259 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.375 25.966 grid_integrate_task_list 273 9.0 20.554 25.882 20.554 25.882 fft_wrap_pw1pw2_100 2178 12.4 0.028 0.030 22.917 23.489 rpa_ri_compute_en 1 5.0 0.019 0.022 19.055 19.224 cp_fm_cholesky_decompose 12 8.2 17.832 19.030 17.832 19.030 compute_2c_integrals 1 7.0 0.002 0.002 18.855 18.856 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.514 18.593 mp2_eri_2c_integrate_gpw 1 9.0 2.391 2.427 18.513 18.592 cholesky_decomp 1 7.0 0.000 0.000 16.743 17.948 fft3d_s 5443 13.4 16.036 16.431 16.057 16.450 ao_to_mo_and_store_B_mult_1 272 7.0 10.765 15.313 10.765 15.313 calculate_wavefunction 272 8.0 5.385 5.542 12.295 12.962 rpa_num_int 1 6.0 0.000 0.001 10.615 10.615 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.599 10.612 calc_mat_Q 8 8.0 0.000 0.000 9.466 9.557 contract_S_to_Q 8 9.0 0.000 0.000 8.888 8.978 calc_potential_gpw 544 9.5 0.004 0.005 8.187 8.582 parallel_gemm_fm 14 9.1 0.000 0.000 8.462 8.562 parallel_gemm_fm_cosma 14 10.1 8.462 8.562 8.462 8.562 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.027 8.252 potential_pw2rs 545 10.0 0.107 0.109 7.472 8.092 create_integ_mat 1 6.0 0.022 0.028 7.886 7.887 collocate_single_gaussian 272 10.0 0.039 0.042 7.295 7.538 array2fm 1 7.0 0.000 0.000 6.791 7.324 pw_scatter_s 2720 13.7 4.341 4.486 4.341 4.486 pw_gather_s 2722 13.2 3.471 3.812 3.471 3.812 array2fm_buffer_send 1 8.0 2.933 3.159 2.933 3.159 mp_sync 25 8.8 1.183 2.397 1.183 2.397 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.857521, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2812.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.038 419.237 419.238 farming_run 1 2.0 418.471 418.476 419.200 419.203 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.236984E+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 2391344. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 216.545 216.546 qs_energies 1 2.0 0.000 0.001 216.273 216.315 scf_env_do_scf 1 3.0 0.000 0.000 114.253 114.253 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.336 113.345 rebuild_ks_matrix 4 6.0 0.000 0.000 113.335 113.344 qs_ks_build_kohn_sham_matrix 4 7.0 0.053 0.063 113.335 113.344 hfx_ks_matrix 4 8.0 0.001 0.001 112.992 112.996 integrate_four_center 4 9.0 0.152 0.458 112.991 112.996 integrate_four_center_main 4 10.0 0.109 0.636 101.820 104.355 integrate_four_center_bin 265 11.0 101.711 104.314 101.711 104.314 mp2_main 1 3.0 0.011 0.061 101.730 101.771 mp2_gpw_main 1 4.0 0.061 0.135 100.873 100.890 init_scf_loop 1 4.0 0.000 0.000 96.067 96.068 mp2_ri_gpw_compute_in 1 5.0 0.074 0.138 73.991 75.040 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.018 53.809 54.861 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.161 41.690 46.533 integrate_v_rspace 95 8.0 0.395 0.566 28.162 32.804 pw_transfer 2240 10.6 0.146 0.172 29.469 29.913 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.494 28.883 mp2_ri_gpw_compute_en 1 5.0 0.064 0.111 26.680 28.760 grid_integrate_task_list 95 9.0 23.587 28.450 23.587 28.450 ao_to_mo_and_store_B_mult_1 91 7.0 10.447 26.816 10.447 26.816 fft_wrap_pw1pw2_100 730 12.4 0.012 0.014 26.257 26.611 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.887 24.914 24.923 get_2c_integrals 1 6.0 0.002 0.017 20.068 20.104 compute_2c_integrals 1 7.0 0.003 0.007 19.053 19.062 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.551 18.927 mp2_eri_2c_integrate_gpw 1 9.0 1.743 1.835 18.550 18.926 fft3d_s 1823 13.4 18.482 18.781 18.495 18.794 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.184 18.184 calculate_wavefunction 91 8.0 2.011 2.043 9.617 9.855 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.581 8.820 9.208 potential_pw2rs 186 10.0 0.033 0.034 8.409 9.090 local_gemm 172 8.0 8.264 8.646 8.264 8.646 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.104 8.611 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.517 7.867 8.313 calc_potential_gpw 182 9.5 0.002 0.002 7.863 8.084 collocate_single_gaussian 91 10.0 0.017 0.034 7.724 8.023 integrate_four_center_load 4 10.0 0.000 0.000 6.774 6.778 hfx_load_balance 1 11.0 0.000 0.000 6.774 6.778 mp2_ri_gpw_compute_en_ener 172 7.0 6.339 6.406 6.339 6.406 mp_sendrecv_dm3 2068 8.0 5.899 6.323 5.899 6.323 mp_sync 37 10.5 3.150 6.118 3.150 6.118 pw_gather_s 912 13.2 4.503 4.998 4.503 4.998 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.887301, 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/6157caa8a9797a75acab47d9ac617213a7024aaf_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 453.443584E+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 323680. 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 0.011 0.029 53.753 53.754 qs_mol_dyn_low 1 2.0 0.003 0.006 53.467 53.475 qs_forces 11 3.9 0.002 0.002 53.404 53.405 qs_energies 11 4.9 0.001 0.002 51.921 51.937 scf_env_do_scf 11 5.9 0.000 0.001 45.740 45.740 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.731 43.731 dbcsr_multiply_generic 2286 12.5 0.093 0.098 33.571 34.006 qs_scf_new_mos 108 7.5 0.000 0.001 33.696 33.980 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.695 33.979 ot_scf_mini 108 9.5 0.002 0.002 32.043 32.241 multiply_cannon 2286 13.5 0.188 0.193 26.389 27.902 multiply_cannon_loop 2286 14.5 1.828 1.924 25.724 27.271 velocity_verlet 10 3.0 0.001 0.001 26.189 26.189 ot_mini 108 10.5 0.001 0.001 19.360 19.620 qs_ot_get_derivative 108 11.5 0.001 0.001 16.383 16.570 mp_waitall_1 245248 16.5 8.337 14.785 8.337 14.785 multiply_cannon_metrocomm3 54864 15.5 0.074 0.078 5.992 12.701 multiply_cannon_multrec 54864 15.5 3.673 5.787 7.874 11.375 qs_ot_get_p 119 10.4 0.001 0.001 7.991 8.294 rebuild_ks_matrix 119 8.3 0.000 0.000 7.874 8.018 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.874 8.018 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.938 7.073 mp_sum_l 7287 12.8 5.198 6.657 5.198 6.657 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.797 6.255 multiply_cannon_sync_h2d 54864 15.5 5.177 6.021 5.177 6.021 dbcsr_mm_accdrv_process 76910 16.1 1.841 2.870 4.114 5.841 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.262 5.310 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.197 5.302 init_scf_run 11 5.9 0.000 0.001 4.884 4.885 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.884 4.884 sum_up_and_integrate 119 10.3 0.001 0.002 4.487 4.494 integrate_v_rspace 119 11.3 0.002 0.002 4.477 4.484 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.430 4.430 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.141 4.258 calculate_rho_elec 119 8.7 0.011 0.016 4.140 4.258 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.222 4.223 cp_fm_redistribute_end 50 14.0 2.155 4.197 2.160 4.200 cp_fm_diag_elpa_base 50 14.0 2.034 4.091 2.038 4.099 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.935 3.141 apply_single 119 13.6 0.000 0.000 2.935 3.141 calculate_dm_sparse 119 9.5 0.000 0.000 2.969 3.098 multiply_cannon_metrocomm1 54864 15.5 0.057 0.062 1.661 2.996 jit_kernel_multiply 13 15.8 2.209 2.881 2.209 2.881 acc_transpose_blocks 54864 15.5 0.225 0.251 2.268 2.790 ot_diis_step 108 11.5 0.006 0.006 2.716 2.716 calculate_first_density_matrix 1 7.0 0.000 0.001 2.700 2.708 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.461 2.537 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.364 2.366 density_rs2pw 119 9.7 0.004 0.004 2.190 2.293 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.080 2.127 grid_integrate_task_list 119 12.3 2.013 2.126 2.013 2.126 wfi_extrapolate 11 7.9 0.001 0.001 2.111 2.111 init_scf_loop 11 6.9 0.000 0.000 1.991 1.991 mp_sum_d 4137 12.0 1.319 1.953 1.319 1.953 potential_pw2rs 119 12.3 0.004 0.004 1.860 1.880 pw_transfer 1439 11.6 0.052 0.056 1.687 1.760 make_m2s 4572 13.5 0.053 0.055 1.671 1.726 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.612 1.686 make_images 4572 14.5 0.133 0.139 1.590 1.643 transfer_rs2pw 487 10.6 0.005 0.006 1.392 1.519 mp_alltoall_d11v 2130 13.8 1.290 1.505 1.290 1.505 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.481 1.499 acc_transpose_blocks_sync 164592 16.5 1.213 1.442 1.213 1.442 grid_collocate_task_list 119 9.7 1.350 1.426 1.350 1.426 mp_waitany 12084 13.8 1.266 1.413 1.266 1.413 fft3d_ps 1201 14.6 0.370 0.477 1.324 1.398 transfer_pw2rs 487 13.2 0.006 0.007 1.362 1.379 fft_wrap_pw1pw2_140 487 13.2 0.108 0.115 1.252 1.329 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.724 1.147 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.754000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 489.246720E+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 1715271. 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 0.012 0.038 38.882 38.884 qs_mol_dyn_low 1 2.0 0.003 0.005 38.644 38.651 qs_forces 11 3.9 0.002 0.003 38.582 38.584 qs_energies 11 4.9 0.002 0.002 36.785 36.789 scf_env_do_scf 11 5.9 0.002 0.053 31.750 31.751 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 29.296 29.297 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.056 22.429 qs_scf_new_mos 108 7.5 0.001 0.001 20.668 20.901 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.667 20.900 ot_scf_mini 108 9.5 0.002 0.003 19.738 19.908 multiply_cannon 2286 13.5 0.209 0.217 16.970 18.508 velocity_verlet 10 3.0 0.001 0.002 18.281 18.282 multiply_cannon_loop 2286 14.5 1.189 1.263 15.818 17.235 ot_mini 108 10.5 0.001 0.001 12.204 12.440 mp_waitall_1 200699 16.5 5.558 10.711 5.558 10.711 qs_ot_get_derivative 108 11.5 0.001 0.001 9.843 10.014 multiply_cannon_metrocomm3 27432 15.5 0.071 0.075 4.105 9.446 multiply_cannon_multrec 27432 15.5 1.817 4.168 6.243 9.076 rebuild_ks_matrix 119 8.3 0.000 0.000 6.851 6.993 qs_ks_build_kohn_sham_matrix 119 9.3 0.026 0.082 6.851 6.993 dbcsr_mm_accdrv_process 47894 16.0 3.628 5.918 4.345 6.509 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.963 6.092 qs_ot_get_p 119 10.4 0.002 0.004 4.621 4.843 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.710 4.551 mp_sum_l 7287 12.8 2.027 4.120 2.027 4.120 init_scf_run 11 5.9 0.000 0.001 3.826 3.827 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.826 3.827 sum_up_and_integrate 119 10.3 0.001 0.002 3.706 3.713 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.995 3.705 apply_single 119 13.6 0.000 0.000 2.995 3.704 integrate_v_rspace 119 11.3 0.002 0.003 3.691 3.699 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.618 3.645 calculate_rho_elec 119 8.7 0.021 0.024 3.618 3.645 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.970 2.989 make_m2s 4572 13.5 0.052 0.053 2.625 2.954 make_images 4572 14.5 0.206 0.246 2.536 2.867 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.573 2.573 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.321 2.408 init_scf_loop 11 6.9 0.000 0.000 2.382 2.383 ot_diis_step 108 11.5 0.011 0.011 2.314 2.315 calculate_first_density_matrix 1 7.0 0.000 0.001 2.311 2.313 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.255 2.256 cp_fm_redistribute_end 50 14.0 1.143 2.231 1.146 2.233 multiply_cannon_sync_h2d 27432 15.5 1.694 2.194 1.694 2.194 cp_fm_diag_elpa_base 50 14.0 1.056 2.142 1.084 2.187 calculate_dm_sparse 119 9.5 0.000 0.001 2.073 2.155 density_rs2pw 119 9.7 0.004 0.004 1.914 1.983 acc_transpose_blocks 27432 15.5 0.113 0.118 1.610 1.954 grid_integrate_task_list 119 12.3 1.842 1.933 1.842 1.933 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.877 1.879 pw_transfer 1439 11.6 0.065 0.069 1.846 1.876 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.754 1.786 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.680 1.720 jit_kernel_multiply 8 16.3 0.660 1.672 0.660 1.672 make_images_data 4572 15.5 0.048 0.054 1.242 1.606 prepare_preconditioner 11 7.9 0.000 0.000 1.485 1.512 make_preconditioner 11 8.9 0.000 0.000 1.485 1.512 potential_pw2rs 119 12.3 0.006 0.007 1.449 1.456 wfi_extrapolate 11 7.9 0.001 0.001 1.455 1.455 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.097 1.452 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.387 1.443 fft_wrap_pw1pw2_140 487 13.2 0.127 0.132 1.391 1.424 fft3d_ps 1201 14.6 0.522 0.578 1.386 1.414 grid_collocate_task_list 119 9.7 1.287 1.352 1.287 1.352 mp_alltoall_d11v 2130 13.8 1.199 1.297 1.199 1.297 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.251 1.261 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.200 1.251 transfer_rs2pw 487 10.6 0.005 0.005 1.083 1.136 mp_sum_d 4137 12.0 0.601 1.092 0.601 1.092 transfer_pw2rs 487 13.2 0.004 0.005 0.962 0.983 mp_allgather_i34 2286 14.5 0.575 0.961 0.575 0.961 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.946 0.959 acc_transpose_blocks_sync 82296 16.5 0.817 0.948 0.817 0.948 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.933 0.934 acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.654 0.862 build_core_hamiltonian_matrix_ 11 4.9 0.008 0.059 0.707 0.800 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.884000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.818182, yerr=1.748671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 521.064448E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.037 31.985 31.987 qs_mol_dyn_low 1 2.0 0.003 0.003 31.744 31.752 qs_forces 11 3.9 0.002 0.003 31.689 31.690 qs_energies 11 4.9 0.002 0.010 30.139 30.140 scf_env_do_scf 11 5.9 0.001 0.002 25.479 25.480 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.040 23.040 dbcsr_multiply_generic 2286 12.5 0.094 0.097 16.880 16.962 qs_scf_new_mos 108 7.5 0.001 0.001 15.379 15.393 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.379 15.392 velocity_verlet 10 3.0 0.001 0.002 15.098 15.099 ot_scf_mini 108 9.5 0.002 0.003 14.626 14.641 multiply_cannon 2286 13.5 0.196 0.201 13.607 14.322 multiply_cannon_loop 2286 14.5 0.864 0.897 12.838 13.580 ot_mini 108 10.5 0.001 0.001 9.015 9.034 qs_ot_get_derivative 108 11.5 0.001 0.001 7.532 7.548 multiply_cannon_multrec 18288 15.5 1.872 2.841 6.940 7.215 rebuild_ks_matrix 119 8.3 0.000 0.000 5.973 5.989 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 5.973 5.988 dbcsr_mm_accdrv_process 38222 16.0 4.899 5.709 4.974 5.774 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.261 5.275 mp_waitall_1 158411 16.6 2.555 3.757 2.555 3.757 sum_up_and_integrate 119 10.3 0.001 0.001 3.541 3.546 integrate_v_rspace 119 11.3 0.003 0.003 3.529 3.535 init_scf_run 11 5.9 0.000 0.001 3.469 3.469 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.469 3.469 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.806 3.422 qs_ot_get_p 119 10.4 0.001 0.003 3.371 3.395 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.254 3.259 calculate_rho_elec 119 8.7 0.031 0.032 3.254 3.258 multiply_cannon_metrocomm3 18288 15.5 0.048 0.050 1.375 2.438 init_scf_loop 11 6.9 0.001 0.006 2.421 2.422 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.021 2.340 apply_single 119 13.6 0.000 0.000 2.021 2.340 qs_ot_p2m_diag 50 11.0 0.012 0.014 2.251 2.260 calculate_first_density_matrix 1 7.0 0.000 0.003 2.252 2.252 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.953 1.953 make_m2s 4572 13.5 0.044 0.045 1.806 1.939 grid_integrate_task_list 119 12.3 1.807 1.884 1.807 1.884 density_rs2pw 119 9.7 0.004 0.004 1.816 1.881 calculate_dm_sparse 119 9.5 0.000 0.001 1.848 1.857 pw_transfer 1439 11.6 0.065 0.069 1.844 1.852 make_images 4572 14.5 0.192 0.205 1.720 1.852 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.751 1.762 acc_transpose_blocks 18288 15.5 0.079 0.081 1.666 1.731 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.711 1.719 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.703 1.718 cp_fm_diag_elpa_base 50 14.0 1.679 1.692 1.701 1.716 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.707 1.708 prepare_preconditioner 11 7.9 0.000 0.000 1.657 1.660 make_preconditioner 11 8.9 0.000 0.002 1.657 1.660 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.513 1.601 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.551 1.557 ot_diis_step 108 11.5 0.011 0.012 1.468 1.469 mp_sum_l 7287 12.8 1.079 1.433 1.079 1.433 fft_wrap_pw1pw2_140 487 13.2 0.178 0.183 1.416 1.428 potential_pw2rs 119 12.3 0.007 0.008 1.342 1.347 fft3d_ps 1201 14.6 0.545 0.566 1.307 1.316 grid_collocate_task_list 119 9.7 1.235 1.313 1.235 1.313 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.190 1.195 multiply_cannon_sync_h2d 18288 15.5 1.045 1.166 1.045 1.166 wfi_extrapolate 11 7.9 0.001 0.001 1.165 1.165 transfer_rs2pw 487 10.6 0.005 0.005 0.987 1.079 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.962 0.963 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.941 0.960 make_images_data 4572 15.5 0.047 0.051 0.778 0.933 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.673 0.855 acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.826 0.837 transfer_pw2rs 487 13.2 0.004 0.004 0.817 0.820 acc_transpose_blocks_sync 54864 16.5 0.741 0.802 0.741 0.802 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.783 0.785 mp_alltoall_d11v 2130 13.8 0.656 0.773 0.656 0.773 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.669 0.743 cp_fm_cholesky_invert 11 10.9 0.699 0.703 0.699 0.703 mp_alltoall_z22v 1201 16.6 0.613 0.677 0.613 0.677 mp_waitany 9880 13.7 0.534 0.642 0.534 0.642 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.987000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.636364, yerr=1.067940 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 561.029120E+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 0.009 0.030 36.127 36.128 qs_mol_dyn_low 1 2.0 0.003 0.003 35.959 35.967 qs_forces 11 3.9 0.002 0.003 35.901 35.902 qs_energies 11 4.9 0.001 0.002 34.197 34.203 scf_env_do_scf 11 5.9 0.001 0.001 29.244 29.245 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.856 25.856 dbcsr_multiply_generic 2286 12.5 0.101 0.103 19.784 19.894 velocity_verlet 10 3.0 0.001 0.002 18.350 18.352 qs_scf_new_mos 108 7.5 0.001 0.001 17.836 17.895 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.835 17.894 multiply_cannon 2286 13.5 0.220 0.229 16.104 16.899 ot_scf_mini 108 9.5 0.002 0.003 16.804 16.852 multiply_cannon_loop 2286 14.5 1.519 1.605 15.177 15.829 ot_mini 108 10.5 0.001 0.001 10.337 10.396 multiply_cannon_multrec 27432 15.5 2.462 3.133 9.038 9.344 qs_ot_get_derivative 108 11.5 0.001 0.001 8.480 8.530 dbcsr_mm_accdrv_process 47916 15.9 6.135 7.688 6.473 7.836 rebuild_ks_matrix 119 8.3 0.000 0.000 6.296 6.340 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.295 6.340 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.575 5.612 qs_ot_get_p 119 10.4 0.001 0.002 3.628 3.706 init_scf_run 11 5.9 0.000 0.001 3.624 3.625 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.624 3.625 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.164 3.549 sum_up_and_integrate 119 10.3 0.001 0.001 3.473 3.482 integrate_v_rspace 119 11.3 0.003 0.003 3.462 3.471 init_scf_loop 11 6.9 0.000 0.000 3.368 3.369 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.328 3.362 calculate_rho_elec 119 8.7 0.040 0.046 3.328 3.361 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.108 2.586 apply_single 119 13.6 0.000 0.000 2.108 2.586 prepare_preconditioner 11 7.9 0.000 0.000 2.542 2.550 make_preconditioner 11 8.9 0.000 0.000 2.542 2.550 acc_transpose_blocks 27432 15.5 0.119 0.122 2.405 2.510 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.150 2.477 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.333 2.360 make_m2s 4572 13.5 0.054 0.056 2.252 2.357 make_images 4572 14.5 0.274 0.333 2.143 2.248 calculate_first_density_matrix 1 7.0 0.000 0.001 2.244 2.246 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.220 2.231 calculate_dm_sparse 119 9.5 0.000 0.000 2.138 2.192 mp_waitall_1 137007 16.6 1.734 2.179 1.734 2.179 pw_transfer 1439 11.6 0.065 0.069 1.969 2.002 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.877 1.914 density_rs2pw 119 9.7 0.004 0.004 1.798 1.906 grid_integrate_task_list 119 12.3 1.828 1.902 1.828 1.902 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.818 1.818 ot_diis_step 108 11.5 0.012 0.013 1.817 1.817 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.796 1.797 mp_sum_l 7287 12.8 0.999 1.710 0.999 1.710 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.626 1.636 fft_wrap_pw1pw2_140 487 13.2 0.227 0.233 1.559 1.598 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.579 1.588 cp_fm_diag_elpa_base 50 14.0 1.545 1.562 1.577 1.586 acc_transpose_blocks_sync 82296 16.5 1.434 1.540 1.434 1.540 fft3d_ps 1201 14.6 0.591 0.653 1.367 1.390 grid_collocate_task_list 119 9.7 1.249 1.337 1.249 1.337 wfi_extrapolate 11 7.9 0.001 0.001 1.327 1.327 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.286 1.302 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.780 1.293 potential_pw2rs 119 12.3 0.008 0.009 1.279 1.281 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.236 1.244 cp_fm_upper_to_full 72 14.2 0.828 1.177 0.828 1.177 jit_kernel_multiply 6 16.7 0.274 1.138 0.274 1.138 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.067 1.068 dbcsr_complete_redistribute 329 12.2 0.120 0.142 0.757 1.037 transfer_rs2pw 487 10.6 0.004 0.005 0.884 0.995 make_images_data 4572 15.5 0.048 0.053 0.827 0.949 hybrid_alltoall_any 4725 16.4 0.066 0.157 0.710 0.887 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.801 0.877 mp_alltoall_d11v 2130 13.8 0.714 0.840 0.714 0.840 acc_transpose_blocks_kernels 27432 16.5 0.272 0.279 0.823 0.835 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.559 0.831 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.809 0.815 cp_fm_cholesky_invert 11 10.9 0.739 0.742 0.739 0.742 mp_alltoall_i22 627 13.8 0.435 0.730 0.435 0.730 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.128000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=532.909091, yerr=3.579094 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 621.654016E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 28.249 28.250 qs_mol_dyn_low 1 2.0 0.003 0.003 28.079 28.087 qs_forces 11 3.9 0.002 0.003 28.022 28.023 qs_energies 11 4.9 0.002 0.002 26.325 26.328 scf_env_do_scf 11 5.9 0.001 0.002 21.703 21.703 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.294 19.295 velocity_verlet 10 3.0 0.002 0.002 14.550 14.553 dbcsr_multiply_generic 2286 12.5 0.094 0.097 12.876 12.949 qs_scf_new_mos 108 7.5 0.001 0.001 11.653 11.678 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.652 11.678 ot_scf_mini 108 9.5 0.002 0.002 10.948 10.973 multiply_cannon 2286 13.5 0.226 0.232 10.336 10.755 multiply_cannon_loop 2286 14.5 0.643 0.672 9.426 9.613 ot_mini 108 10.5 0.001 0.001 6.242 6.272 multiply_cannon_multrec 9144 15.5 1.657 1.884 5.918 6.181 rebuild_ks_matrix 119 8.3 0.000 0.000 5.752 5.777 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.752 5.776 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.118 5.140 qs_ot_get_derivative 108 11.5 0.001 0.001 4.962 4.986 dbcsr_mm_accdrv_process 12550 15.8 3.794 4.184 4.150 4.226 sum_up_and_integrate 119 10.3 0.001 0.001 3.410 3.416 integrate_v_rspace 119 11.3 0.003 0.003 3.400 3.406 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.352 3.358 calculate_rho_elec 119 8.7 0.060 0.061 3.352 3.358 init_scf_run 11 5.9 0.000 0.001 3.191 3.191 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.191 3.191 qs_ot_get_p 119 10.4 0.001 0.002 2.839 2.876 init_scf_loop 11 6.9 0.000 0.000 2.388 2.390 pw_transfer 1439 11.6 0.065 0.068 2.089 2.096 calculate_first_density_matrix 1 7.0 0.000 0.000 2.063 2.064 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.995 2.004 grid_integrate_task_list 119 12.3 1.863 1.937 1.863 1.937 make_m2s 4572 13.5 0.033 0.034 1.759 1.908 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.861 1.865 make_images 4572 14.5 0.269 0.299 1.670 1.817 mp_waitall_1 115863 16.7 1.295 1.815 1.295 1.815 density_rs2pw 119 9.7 0.003 0.004 1.733 1.806 calculate_dm_sparse 119 9.5 0.000 0.000 1.730 1.748 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.687 1.704 prepare_preconditioner 11 7.9 0.000 0.000 1.669 1.672 make_preconditioner 11 8.9 0.000 0.000 1.669 1.672 fft_wrap_pw1pw2_140 487 13.2 0.324 0.332 1.661 1.671 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.619 1.620 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.566 1.592 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.518 1.519 acc_transpose_blocks 9144 15.5 0.042 0.043 1.419 1.467 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.360 1.368 grid_collocate_task_list 119 9.7 1.296 1.359 1.296 1.359 fft3d_ps 1201 14.6 0.649 0.662 1.348 1.358 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.331 1.344 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.329 1.337 cp_fm_diag_elpa_base 50 14.0 1.302 1.318 1.328 1.336 ot_diis_step 108 11.5 0.013 0.013 1.267 1.268 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.212 1.244 apply_single 119 13.6 0.000 0.000 1.212 1.244 potential_pw2rs 119 12.3 0.010 0.011 1.223 1.226 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.221 1.222 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.120 1.126 wfi_extrapolate 11 7.9 0.001 0.001 1.076 1.076 jit_kernel_multiply 6 15.6 0.318 1.018 0.318 1.018 hybrid_alltoall_any 4725 16.4 0.065 0.178 0.766 0.973 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.922 make_images_data 4572 15.5 0.042 0.046 0.756 0.909 mp_alltoall_d11v 2130 13.8 0.782 0.895 0.782 0.895 cp_fm_cholesky_invert 11 10.9 0.830 0.832 0.830 0.832 transfer_rs2pw 487 10.6 0.004 0.004 0.751 0.820 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.811 0.818 acc_transpose_blocks_sync 27432 16.5 0.720 0.765 0.720 0.765 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.753 0.757 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.668 0.719 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.346 0.668 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.640 0.644 mp_allgather_i34 2286 14.5 0.224 0.634 0.224 0.634 transfer_pw2rs 487 13.2 0.003 0.004 0.629 0.631 mp_alltoall_z22v 1201 16.6 0.574 0.610 0.574 0.610 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.250000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.363636, yerr=4.291063 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 788.307968E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.028 42.596 42.597 qs_mol_dyn_low 1 2.0 0.003 0.003 42.403 42.411 qs_forces 11 3.9 0.002 0.003 42.343 42.344 qs_energies 11 4.9 0.001 0.001 40.340 40.343 scf_env_do_scf 11 5.9 0.001 0.001 34.749 34.750 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.824 26.825 velocity_verlet 10 3.0 0.002 0.002 24.187 24.192 dbcsr_multiply_generic 2286 12.5 0.103 0.106 18.786 19.036 qs_scf_new_mos 108 7.5 0.001 0.001 17.130 17.230 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.129 17.230 ot_scf_mini 108 9.5 0.002 0.002 15.973 16.079 multiply_cannon 2286 13.5 0.297 0.300 14.944 15.875 multiply_cannon_loop 2286 14.5 0.863 0.881 13.689 14.648 ot_mini 108 10.5 0.001 0.001 9.700 9.820 multiply_cannon_multrec 9144 15.5 3.376 4.606 8.755 8.883 init_scf_loop 11 6.9 0.000 0.000 7.899 7.901 qs_ot_get_derivative 108 11.5 0.001 0.001 7.652 7.760 rebuild_ks_matrix 119 8.3 0.000 0.000 7.271 7.419 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.271 7.419 prepare_preconditioner 11 7.9 0.000 0.000 6.931 6.945 make_preconditioner 11 8.9 0.000 0.000 6.931 6.945 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.430 6.822 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.548 6.681 dbcsr_mm_accdrv_process 12550 15.8 4.488 6.343 5.240 6.551 cp_fm_upper_to_full 72 14.2 3.246 4.690 3.246 4.690 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.207 4.209 calculate_rho_elec 119 8.7 0.117 0.120 4.206 4.209 sum_up_and_integrate 119 10.3 0.001 0.001 3.846 3.853 integrate_v_rspace 119 11.3 0.003 0.003 3.836 3.843 init_scf_run 11 5.9 0.000 0.001 3.540 3.540 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.539 3.540 qs_ot_get_p 119 10.4 0.002 0.002 3.348 3.487 mp_waitall_1 94719 16.7 2.196 3.209 2.196 3.209 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.805 3.200 pw_transfer 1439 11.6 0.069 0.069 3.024 3.031 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.925 2.932 dbcsr_complete_redistribute 329 12.2 0.284 0.290 2.027 2.897 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.727 2.593 fft_wrap_pw1pw2_140 487 13.2 0.649 0.653 2.500 2.509 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.189 2.490 apply_single 119 13.6 0.000 0.000 2.189 2.489 make_m2s 4572 13.5 0.037 0.037 2.312 2.465 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.495 2.354 make_images 4572 14.5 0.354 0.384 2.191 2.345 mp_alltoall_i22 627 13.8 1.469 2.339 1.469 2.339 density_rs2pw 119 9.7 0.003 0.003 2.223 2.248 calculate_dm_sparse 119 9.5 0.000 0.000 2.225 2.236 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.297 2.224 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.050 2.105 grid_integrate_task_list 119 12.3 2.082 2.101 2.082 2.101 calculate_first_density_matrix 1 7.0 0.000 0.000 2.062 2.066 ot_diis_step 108 11.5 0.014 0.015 2.023 2.023 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.975 1.978 fft3d_ps 1201 14.6 0.870 0.887 1.847 1.850 acc_transpose_blocks 9144 15.5 0.045 0.046 1.803 1.843 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.799 1.800 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.771 1.772 mp_sum_l 7287 12.8 0.982 1.716 0.982 1.716 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.620 1.621 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.551 1.594 grid_collocate_task_list 119 9.7 1.523 1.539 1.523 1.539 cp_fm_cholesky_invert 11 10.9 1.440 1.443 1.440 1.443 wfi_extrapolate 11 7.9 0.001 0.001 1.411 1.411 potential_pw2rs 119 12.3 0.014 0.014 1.355 1.357 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.337 1.337 cp_fm_diag_elpa_base 50 14.0 1.189 1.244 1.335 1.335 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.308 1.327 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.231 1.233 hybrid_alltoall_any 4725 16.4 0.091 0.152 1.040 1.232 mp_alltoall_d11v 2130 13.8 1.166 1.191 1.166 1.191 make_images_data 4572 15.5 0.046 0.049 0.975 1.163 acc_transpose_blocks_sync 27432 16.5 1.100 1.136 1.100 1.136 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.099 1.117 jit_kernel_multiply 6 15.5 0.723 1.030 0.723 1.030 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.992 1.025 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.933 0.947 qs_create_task_list 11 7.9 0.000 0.000 0.927 0.936 generate_qs_task_list 11 8.9 0.368 0.388 0.927 0.936 mp_alltoall_z22v 1201 16.6 0.840 0.869 0.840 0.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.597000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=735.727273, yerr=16.852790 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.530048E+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 504502. 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 0.012 0.033 82.514 82.516 qs_mol_dyn_low 1 2.0 0.003 0.003 82.182 82.194 qs_forces 11 3.9 0.003 0.003 81.938 81.939 qs_energies 11 4.9 0.001 0.002 79.101 79.112 scf_env_do_scf 11 5.9 0.000 0.001 70.351 70.353 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 64.680 64.681 dbcsr_multiply_generic 2055 12.4 0.103 0.105 51.388 51.646 qs_scf_new_mos 99 7.5 0.000 0.001 47.706 47.810 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.706 47.809 ot_scf_mini 99 9.5 0.002 0.002 45.299 45.411 multiply_cannon 2055 13.4 0.182 0.187 42.897 43.791 velocity_verlet 10 3.0 0.001 0.002 43.608 43.611 multiply_cannon_loop 2055 14.4 1.790 1.835 41.925 42.891 ot_mini 99 10.5 0.001 0.001 26.893 27.013 qs_ot_get_derivative 99 11.5 0.001 0.001 20.060 20.165 multiply_cannon_multrec 49320 15.4 11.371 11.993 17.433 18.098 rebuild_ks_matrix 110 8.3 0.000 0.001 14.444 14.584 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 14.443 14.583 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.663 12.779 mp_waitall_1 220248 16.4 11.065 11.949 11.065 11.949 qs_ot_get_p 110 10.4 0.010 0.070 10.068 10.237 multiply_cannon_sync_h2d 49320 15.4 9.588 10.114 9.588 10.114 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.738 8.282 multiply_cannon_metrocomm3 49320 15.4 0.084 0.088 6.742 7.831 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.245 7.779 apply_single 110 13.6 0.000 0.001 7.245 7.779 sum_up_and_integrate 110 10.3 0.002 0.003 6.950 6.964 integrate_v_rspace 110 11.3 0.002 0.003 6.924 6.945 init_scf_run 11 5.9 0.000 0.001 6.721 6.721 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.721 6.721 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.587 6.622 ot_diis_step 99 11.5 0.005 0.006 6.602 6.602 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.313 6.454 calculate_rho_elec 110 8.6 0.021 0.025 6.312 6.453 dbcsr_mm_accdrv_process 87628 16.1 3.040 3.158 5.932 6.226 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.692 5.692 init_scf_loop 11 6.9 0.000 0.000 5.642 5.643 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.412 5.472 mp_sum_l 6594 12.7 4.196 5.269 4.196 5.269 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.129 5.150 cp_fm_diag_elpa_base 48 14.0 5.116 5.139 5.127 5.149 wfi_extrapolate 11 7.9 0.001 0.001 4.054 4.054 make_m2s 4110 13.4 0.060 0.065 3.845 3.968 make_images 4110 14.4 0.178 0.190 3.749 3.877 calculate_dm_sparse 110 9.5 0.001 0.001 3.773 3.869 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.498 3.689 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.522 3.526 density_rs2pw 110 9.6 0.004 0.005 3.292 3.487 grid_integrate_task_list 110 12.3 3.245 3.393 3.245 3.393 prepare_preconditioner 11 7.9 0.000 0.000 3.291 3.321 make_preconditioner 11 8.9 0.000 0.000 3.291 3.321 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.215 3.248 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.179 3.247 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.082 3.124 pw_transfer 1331 11.6 0.055 0.068 3.016 3.099 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.927 3.014 jit_kernel_multiply 13 15.9 2.614 2.661 2.614 2.661 mp_alltoall_d11v 2046 13.8 2.113 2.631 2.113 2.631 acc_transpose_blocks 49320 15.4 0.211 0.219 2.559 2.613 fft_wrap_pw1pw2_140 451 13.1 0.309 0.330 2.502 2.600 potential_pw2rs 110 12.3 0.005 0.006 2.565 2.581 calculate_first_density_matrix 1 7.0 0.001 0.001 2.559 2.572 grid_collocate_task_list 110 9.6 2.160 2.298 2.160 2.298 fft3d_ps 1111 14.6 0.797 0.888 2.220 2.274 mp_sum_d 3891 11.9 1.493 2.112 1.493 2.112 mp_waitany 14300 13.8 1.803 2.105 1.803 2.105 transfer_rs2pw 451 10.6 0.005 0.006 1.868 2.050 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.910 1.934 make_images_data 4110 15.4 0.044 0.048 1.760 1.890 hybrid_alltoall_any 4261 16.3 0.085 0.486 1.536 1.828 cp_fm_cholesky_invert 11 10.9 1.785 1.788 1.785 1.788 transfer_pw2rs 451 13.1 0.006 0.007 1.743 1.753 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.641 1.670 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.516000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.909091, yerr=2.538953 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 593.260544E+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 3284789. 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 0.010 0.031 68.683 68.684 qs_mol_dyn_low 1 2.0 0.003 0.003 68.464 68.477 qs_forces 11 3.9 0.003 0.003 68.371 68.372 qs_energies 11 4.9 0.022 0.022 65.045 65.049 scf_env_do_scf 11 5.9 0.000 0.001 56.464 56.467 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 48.961 48.962 dbcsr_multiply_generic 2055 12.4 0.113 0.116 37.834 37.975 velocity_verlet 10 3.0 0.014 0.024 35.984 35.985 qs_scf_new_mos 99 7.5 0.001 0.001 33.142 33.257 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.141 33.257 multiply_cannon 2055 13.4 0.225 0.243 31.253 32.383 ot_scf_mini 99 9.5 0.003 0.003 31.475 31.579 multiply_cannon_loop 2055 14.4 1.164 1.191 30.014 30.844 ot_mini 99 10.5 0.001 0.001 18.323 18.445 multiply_cannon_multrec 24660 15.4 6.956 8.474 14.021 15.539 rebuild_ks_matrix 110 8.3 0.000 0.000 13.474 13.558 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 13.473 13.557 qs_ot_get_derivative 99 11.5 0.001 0.001 12.551 12.660 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.844 11.913 mp_waitall_1 176588 16.5 7.498 10.007 7.498 10.007 multiply_cannon_metrocomm3 24660 15.4 0.074 0.076 5.103 7.937 init_scf_loop 11 6.9 0.000 0.000 7.468 7.469 multiply_cannon_sync_h2d 24660 15.4 6.334 7.441 6.334 7.441 dbcsr_mm_accdrv_process 52282 16.1 5.558 6.273 6.893 7.203 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.456 7.077 apply_single 110 13.6 0.000 0.001 6.455 7.076 qs_ot_get_p 110 10.4 0.001 0.002 6.538 6.701 sum_up_and_integrate 110 10.3 0.001 0.002 6.361 6.372 integrate_v_rspace 110 11.3 0.002 0.003 6.334 6.346 init_scf_run 11 5.9 0.000 0.001 6.163 6.164 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.163 6.163 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.918 5.927 calculate_rho_elec 110 8.6 0.039 0.047 5.918 5.927 ot_diis_step 99 11.5 0.010 0.010 5.725 5.725 prepare_preconditioner 11 7.9 0.000 0.000 5.471 5.486 make_preconditioner 11 8.9 0.000 0.000 5.471 5.486 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.715 5.447 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.077 5.224 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.616 4.635 make_m2s 4110 13.4 0.057 0.059 4.202 4.626 make_images 4110 14.4 0.408 0.465 4.091 4.510 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.151 4.151 pw_transfer 1331 11.6 0.066 0.073 3.543 3.680 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.583 3.596 cp_fm_diag_elpa_base 48 14.0 3.536 3.551 3.580 3.592 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.436 3.576 wfi_extrapolate 11 7.9 0.001 0.001 3.513 3.513 grid_integrate_task_list 110 12.3 3.166 3.336 3.166 3.336 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.277 3.334 density_rs2pw 110 9.6 0.004 0.004 3.155 3.320 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.281 3.282 fft_wrap_pw1pw2_140 451 13.1 0.358 0.377 2.937 3.078 calculate_dm_sparse 110 9.5 0.001 0.001 2.988 3.016 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.944 2.974 make_images_data 4110 15.4 0.049 0.053 2.279 2.703 hybrid_alltoall_any 4261 16.3 0.105 0.461 1.998 2.699 fft3d_ps 1111 14.6 1.116 1.361 2.529 2.688 calculate_first_density_matrix 1 7.0 0.000 0.001 2.553 2.555 cp_fm_cholesky_invert 11 10.9 2.535 2.541 2.535 2.541 mp_sum_l 6594 12.7 1.748 2.365 1.748 2.365 grid_collocate_task_list 110 9.6 2.173 2.307 2.173 2.307 potential_pw2rs 110 12.3 0.008 0.009 2.246 2.258 acc_transpose_blocks 24660 15.4 0.115 0.119 2.012 2.074 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.958 1.983 mp_alltoall_d11v 2046 13.8 1.729 1.909 1.729 1.909 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.874 1.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.784 1.798 jit_kernel_multiply 9 16.4 0.972 1.712 0.972 1.712 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.774 1.634 transfer_rs2pw 451 10.6 0.006 0.007 1.452 1.587 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.556 1.566 mp_allgather_i34 2055 14.4 0.544 1.555 0.544 1.555 mp_irecv_dv 57340 16.2 0.649 1.519 0.649 1.519 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.390 1.493 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.684000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.727273, yerr=6.368829 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 667.201536E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 59.557 59.558 qs_mol_dyn_low 1 2.0 0.003 0.003 59.281 59.291 qs_forces 11 3.9 0.003 0.003 59.215 59.216 qs_energies 11 4.9 0.001 0.002 56.062 56.065 scf_env_do_scf 11 5.9 0.000 0.001 48.259 48.259 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.665 39.666 velocity_verlet 10 3.0 0.001 0.002 32.497 32.499 dbcsr_multiply_generic 2055 12.4 0.107 0.110 28.629 28.921 qs_scf_new_mos 99 7.5 0.001 0.001 25.077 25.179 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.076 25.179 ot_scf_mini 99 9.5 0.002 0.003 23.829 23.954 multiply_cannon 2055 13.4 0.213 0.223 22.478 23.833 multiply_cannon_loop 2055 14.4 0.817 0.840 21.309 22.547 ot_mini 99 10.5 0.001 0.001 13.625 13.754 rebuild_ks_matrix 110 8.3 0.000 0.001 12.110 12.260 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.110 12.260 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.656 10.792 multiply_cannon_multrec 16440 15.4 3.621 4.543 9.799 10.616 mp_waitall_1 139946 16.5 6.906 9.899 6.906 9.899 qs_ot_get_derivative 99 11.5 0.001 0.001 9.202 9.330 init_scf_loop 11 6.9 0.000 0.000 8.560 8.560 multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.390 7.218 prepare_preconditioner 11 7.9 0.000 0.000 6.815 6.832 make_preconditioner 11 8.9 0.000 0.000 6.815 6.832 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.132 6.512 sum_up_and_integrate 110 10.3 0.001 0.002 6.245 6.261 integrate_v_rspace 110 11.3 0.003 0.003 6.219 6.235 dbcsr_mm_accdrv_process 34862 16.1 5.274 5.702 6.022 6.125 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.718 5.729 calculate_rho_elec 110 8.6 0.059 0.059 5.717 5.729 qs_ot_get_p 110 10.4 0.001 0.002 5.361 5.537 init_scf_run 11 5.9 0.000 0.001 5.431 5.431 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.431 5.431 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.878 5.358 apply_single 110 13.6 0.000 0.000 4.878 5.358 make_m2s 4110 13.4 0.049 0.051 4.129 4.523 make_images 4110 14.4 0.399 0.521 4.014 4.407 ot_diis_step 99 11.5 0.011 0.011 4.393 4.393 multiply_cannon_sync_h2d 16440 15.4 3.238 3.921 3.238 3.921 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.199 3.778 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.730 3.733 pw_transfer 1331 11.6 0.065 0.073 3.582 3.589 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.475 3.485 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.361 3.361 grid_integrate_task_list 110 12.3 3.210 3.346 3.210 3.346 density_rs2pw 110 9.6 0.004 0.004 2.966 3.176 fft_wrap_pw1pw2_140 451 13.1 0.461 0.470 3.014 3.024 wfi_extrapolate 11 7.9 0.001 0.001 2.965 2.965 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.830 2.839 cp_fm_diag_elpa_base 48 14.0 2.762 2.795 2.828 2.838 make_images_data 4110 15.4 0.047 0.051 2.335 2.820 hybrid_alltoall_any 4261 16.3 0.108 0.383 2.131 2.802 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.765 2.766 cp_fm_cholesky_invert 11 10.9 2.642 2.648 2.642 2.648 calculate_dm_sparse 110 9.5 0.001 0.001 2.517 2.547 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.435 2.486 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.413 2.482 multiply_cannon_metrocomm4 14385 15.4 0.047 0.050 0.903 2.458 fft3d_ps 1111 14.6 1.120 1.131 2.391 2.411 grid_collocate_task_list 110 9.6 2.217 2.407 2.217 2.407 calculate_first_density_matrix 1 7.0 0.000 0.001 2.375 2.377 mp_irecv_dv 48980 15.7 0.828 2.318 0.828 2.318 mp_sum_l 6594 12.7 1.398 2.144 1.398 2.144 potential_pw2rs 110 12.3 0.011 0.011 2.101 2.107 mp_alltoall_d11v 2046 13.8 1.722 2.014 1.722 2.014 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.939 1.940 dbcsr_complete_redistribute 325 12.2 0.325 0.361 1.438 1.909 cp_fm_upper_to_full 70 14.2 1.456 1.864 1.456 1.864 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.647 1.661 acc_transpose_blocks 16440 15.4 0.079 0.081 1.579 1.629 cp_fm_cholesky_decompose 22 10.9 1.575 1.606 1.575 1.606 mp_allgather_i34 2055 14.4 0.480 1.529 0.480 1.529 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.455 1.466 transfer_rs2pw 451 10.6 0.005 0.006 1.253 1.464 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.978 1.444 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.360 1.438 mp_waitany 17072 13.8 1.121 1.390 1.121 1.390 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.270 1.280 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.558000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.909091, yerr=8.027844 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 738.660352E+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 0.011 0.030 66.407 66.408 qs_mol_dyn_low 1 2.0 0.003 0.003 66.184 66.195 qs_forces 11 3.9 0.003 0.003 66.115 66.116 qs_energies 11 4.9 0.001 0.002 62.717 62.721 scf_env_do_scf 11 5.9 0.000 0.001 53.965 53.968 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 42.362 42.362 velocity_verlet 10 3.0 0.002 0.002 37.247 37.249 dbcsr_multiply_generic 2055 12.4 0.115 0.121 31.295 31.527 qs_scf_new_mos 99 7.5 0.001 0.001 27.751 27.889 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.751 27.888 ot_scf_mini 99 9.5 0.003 0.003 26.064 26.176 multiply_cannon 2055 13.4 0.240 0.258 24.305 25.167 multiply_cannon_loop 2055 14.4 1.398 1.488 22.748 23.406 ot_mini 99 10.5 0.001 0.001 15.046 15.188 multiply_cannon_multrec 24660 15.4 4.095 6.871 13.051 14.201 rebuild_ks_matrix 110 8.3 0.000 0.000 11.962 12.073 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 11.962 12.073 init_scf_loop 11 6.9 0.000 0.000 11.565 11.565 qs_ot_get_derivative 99 11.5 0.001 0.001 10.843 10.963 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.566 10.662 prepare_preconditioner 11 7.9 0.000 0.000 9.829 9.846 make_preconditioner 11 8.9 0.000 0.000 9.829 9.846 dbcsr_mm_accdrv_process 52304 16.0 7.680 9.241 8.798 9.764 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.060 9.552 sum_up_and_integrate 110 10.3 0.001 0.002 6.220 6.235 integrate_v_rspace 110 11.3 0.003 0.003 6.195 6.208 qs_ot_get_p 110 10.4 0.002 0.002 5.904 6.052 init_scf_run 11 5.9 0.000 0.001 6.022 6.022 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.022 6.022 mp_waitall_1 121746 16.5 4.186 5.939 4.186 5.939 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.847 5.857 calculate_rho_elec 110 8.6 0.077 0.081 5.847 5.856 make_m2s 4110 13.4 0.059 0.061 5.322 5.804 make_images 4110 14.4 0.576 0.697 5.180 5.659 cp_fm_upper_to_full 70 14.2 3.385 4.920 3.385 4.920 ot_diis_step 99 11.5 0.011 0.011 4.164 4.164 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.074 4.147 apply_single 110 13.6 0.000 0.000 4.074 4.147 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.016 4.035 pw_transfer 1331 11.6 0.066 0.073 3.765 3.796 dbcsr_complete_redistribute 325 12.2 0.418 0.456 2.629 3.779 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.659 3.692 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.512 3.570 grid_integrate_task_list 110 12.3 3.287 3.454 3.287 3.454 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.450 3.451 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.372 3.434 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.322 3.323 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.123 3.269 fft_wrap_pw1pw2_140 451 13.1 0.531 0.543 3.150 3.189 density_rs2pw 110 9.6 0.004 0.004 2.975 3.155 hybrid_alltoall_any 4261 16.3 0.123 0.461 2.273 3.094 make_images_data 4110 15.4 0.049 0.054 2.591 3.081 acc_transpose_blocks 24660 15.4 0.112 0.114 2.910 3.067 calculate_dm_sparse 110 9.5 0.001 0.001 2.989 3.015 wfi_extrapolate 11 7.9 0.001 0.001 2.999 2.999 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.948 2.978 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.463 2.969 calculate_first_density_matrix 1 7.0 0.000 0.001 2.928 2.931 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.908 2.917 cp_fm_diag_elpa_base 48 14.0 2.759 2.821 2.905 2.915 mp_alltoall_i22 605 13.7 1.683 2.901 1.683 2.901 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.760 2.883 cp_fm_cholesky_invert 11 10.9 2.634 2.642 2.634 2.642 multiply_cannon_sync_h2d 24660 15.4 2.383 2.536 2.383 2.536 fft3d_ps 1111 14.6 1.151 1.191 2.485 2.499 grid_collocate_task_list 110 9.6 2.263 2.410 2.263 2.410 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.234 2.235 potential_pw2rs 110 12.3 0.013 0.013 2.032 2.037 mp_alltoall_d11v 2046 13.8 1.719 1.973 1.719 1.973 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.786 1.828 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.710 cp_fm_cholesky_decompose 22 10.9 1.649 1.698 1.649 1.698 mp_sum_l 6594 12.7 0.979 1.688 0.979 1.688 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.639 1.651 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.547 1.564 acc_transpose_blocks_sync 73980 16.4 1.375 1.509 1.375 1.509 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.853 1.490 jit_kernel_multiply 8 15.9 0.776 1.428 0.776 1.428 acc_transpose_blocks_kernels 24660 16.4 0.309 0.315 1.381 1.416 mp_irecv_dv 62702 16.1 0.750 1.411 0.750 1.411 transfer_rs2pw 451 10.6 0.005 0.006 1.165 1.348 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.408000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.454545, yerr=9.432667 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 849.739776E+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 0.030 57.154 57.156 qs_mol_dyn_low 1 2.0 0.003 0.003 56.899 56.909 qs_forces 11 3.9 0.003 0.003 56.778 56.778 qs_energies 11 4.9 0.001 0.002 53.095 53.100 scf_env_do_scf 11 5.9 0.000 0.001 44.801 44.802 scf_env_do_scf_inner_loop 99 6.5 0.005 0.009 36.687 36.687 velocity_verlet 10 3.0 0.002 0.003 32.048 32.054 dbcsr_multiply_generic 2055 12.4 0.106 0.108 23.523 23.716 qs_scf_new_mos 99 7.5 0.001 0.001 21.745 21.824 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.744 21.824 ot_scf_mini 99 9.5 0.002 0.002 20.483 20.549 multiply_cannon 2055 13.4 0.241 0.249 17.811 19.103 multiply_cannon_loop 2055 14.4 0.601 0.621 16.528 16.847 rebuild_ks_matrix 110 8.3 0.000 0.000 11.822 11.871 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.822 11.871 ot_mini 99 10.5 0.001 0.001 11.080 11.147 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.520 10.563 multiply_cannon_multrec 8220 15.4 3.156 4.499 7.545 8.717 init_scf_loop 11 6.9 0.000 0.000 8.063 8.064 mp_waitall_1 103326 16.6 6.103 7.767 6.103 7.767 qs_ot_get_derivative 99 11.5 0.001 0.001 7.306 7.372 prepare_preconditioner 11 7.9 0.000 0.000 6.369 6.386 make_preconditioner 11 8.9 0.000 0.000 6.369 6.386 sum_up_and_integrate 110 10.3 0.001 0.002 6.351 6.361 integrate_v_rspace 110 11.3 0.003 0.003 6.324 6.335 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.231 6.246 calculate_rho_elec 110 8.6 0.113 0.113 6.230 6.245 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.932 6.011 qs_ot_get_p 110 10.4 0.012 0.026 5.428 5.497 dbcsr_mm_accdrv_process 17442 15.9 3.059 3.812 4.248 5.168 init_scf_run 11 5.9 0.000 0.001 5.140 5.140 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.139 5.139 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.174 4.867 make_m2s 4110 13.4 0.038 0.039 4.253 4.500 make_images 4110 14.4 0.646 0.709 4.123 4.370 pw_transfer 1331 11.6 0.066 0.070 4.169 4.182 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.061 4.078 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.953 3.960 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.807 3.878 apply_single 110 13.6 0.000 0.000 3.807 3.878 ot_diis_step 99 11.5 0.012 0.012 3.748 3.748 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.605 3.607 fft_wrap_pw1pw2_140 451 13.1 0.721 0.737 3.499 3.520 grid_integrate_task_list 110 12.3 3.383 3.503 3.383 3.503 density_rs2pw 110 9.6 0.004 0.004 3.179 3.287 cp_fm_cholesky_invert 11 10.9 3.181 3.185 3.181 3.185 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.960 2.967 cp_fm_diag_elpa_base 48 14.0 2.902 2.924 2.958 2.965 wfi_extrapolate 11 7.9 0.001 0.001 2.779 2.779 hybrid_alltoall_any 4261 16.3 0.199 0.850 2.286 2.687 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.672 2.672 fft3d_ps 1111 14.6 1.294 1.304 2.606 2.623 multiply_cannon_sync_h2d 8220 15.4 2.377 2.564 2.377 2.564 make_images_data 4110 15.4 0.041 0.046 2.253 2.553 grid_collocate_task_list 110 9.6 2.369 2.525 2.369 2.525 calculate_dm_sparse 110 9.5 0.001 0.001 2.484 2.521 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.509 2.511 calculate_first_density_matrix 1 7.0 0.000 0.000 2.261 2.263 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.106 2.163 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.131 2.156 potential_pw2rs 110 12.3 0.015 0.016 2.132 2.145 mp_alltoall_d11v 2046 13.8 1.850 2.066 1.850 2.066 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.996 2.032 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.786 2.002 cp_fm_cholesky_decompose 22 10.9 1.720 1.732 1.720 1.732 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.632 1.638 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.499 1.616 dbcsr_complete_redistribute 325 12.2 0.548 0.580 1.499 1.597 mp_allgather_i34 2055 14.4 0.452 1.535 0.452 1.535 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.430 1.442 acc_transpose_blocks 8220 15.4 0.041 0.042 1.390 1.413 multiply_cannon_metrocomm4 6165 15.4 0.018 0.020 0.468 1.368 transfer_rs2pw 451 10.6 0.005 0.005 1.217 1.354 mp_irecv_dv 24056 15.7 0.442 1.325 0.442 1.325 qs_create_task_list 11 7.9 0.000 0.000 1.212 1.312 generate_qs_task_list 11 8.9 0.373 0.441 1.212 1.312 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.254 1.280 mp_waitany 9240 13.8 1.045 1.188 1.045 1.188 jit_kernel_multiply 7 15.6 0.876 1.178 0.876 1.178 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.762 1.167 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.156000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=806.000000, yerr=10.962747 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 1.393947E+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 0.017 0.038 88.940 88.941 qs_mol_dyn_low 1 2.0 0.003 0.003 88.602 88.637 qs_forces 11 3.9 0.003 0.004 88.528 88.529 qs_energies 11 4.9 0.001 0.001 84.361 84.362 scf_env_do_scf 11 5.9 0.000 0.001 74.143 74.143 velocity_verlet 10 3.0 0.002 0.002 56.804 56.811 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.151 45.153 dbcsr_multiply_generic 2055 12.4 0.120 0.125 29.810 29.890 init_scf_loop 11 6.9 0.000 0.000 28.920 28.924 qs_scf_new_mos 99 7.5 0.001 0.001 27.143 27.195 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.143 27.194 prepare_preconditioner 11 7.9 0.000 0.000 26.880 26.889 make_preconditioner 11 8.9 0.000 0.000 26.880 26.889 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.960 26.352 ot_scf_mini 99 9.5 0.002 0.002 25.329 25.375 multiply_cannon 2055 13.4 0.334 0.365 22.751 23.484 multiply_cannon_loop 2055 14.4 0.829 0.843 20.965 21.330 cp_fm_upper_to_full 70 14.2 13.076 18.712 13.076 18.712 ot_mini 99 10.5 0.001 0.001 14.328 14.373 rebuild_ks_matrix 110 8.3 0.000 0.001 14.014 14.058 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.013 14.057 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.712 12.752 dbcsr_complete_redistribute 325 12.2 1.014 1.043 7.485 10.768 multiply_cannon_multrec 8220 15.4 4.098 4.333 9.902 9.981 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.468 9.756 qs_ot_get_derivative 99 11.5 0.001 0.001 9.701 9.747 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.905 9.168 mp_alltoall_i22 605 13.7 5.527 8.798 5.527 8.798 mp_waitall_1 84994 16.7 7.570 8.342 7.570 8.342 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.526 7.565 calculate_rho_elec 110 8.6 0.223 0.223 7.526 7.565 sum_up_and_integrate 110 10.3 0.002 0.002 6.946 6.960 integrate_v_rspace 110 11.3 0.003 0.004 6.918 6.932 init_scf_run 11 5.9 0.000 0.001 5.925 5.925 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.925 5.925 dbcsr_mm_accdrv_process 11614 15.7 3.882 4.294 5.656 5.854 pw_transfer 1331 11.6 0.075 0.076 5.843 5.847 make_m2s 4110 13.4 0.043 0.043 5.280 5.751 qs_ot_get_p 110 10.4 0.002 0.002 5.682 5.739 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.726 5.729 make_images 4110 14.4 0.884 0.943 5.092 5.562 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.009 5.392 cp_fm_cholesky_invert 11 10.9 5.349 5.354 5.349 5.354 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.770 5.225 apply_single 110 13.6 0.000 0.000 4.769 5.225 fft_wrap_pw1pw2_140 451 13.1 1.367 1.372 5.021 5.025 ot_diis_step 99 11.5 0.015 0.016 4.607 4.607 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.097 4.105 density_rs2pw 110 9.6 0.004 0.004 3.972 4.005 grid_integrate_task_list 110 12.3 3.686 3.759 3.686 3.759 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.687 3.688 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.578 3.579 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.037 3.487 fft3d_ps 1111 14.6 1.882 1.891 3.432 3.440 hybrid_alltoall_any 4261 16.3 0.264 0.563 2.819 3.425 wfi_extrapolate 11 7.9 0.001 0.001 3.353 3.353 make_images_data 4110 15.4 0.045 0.049 2.728 3.344 calculate_dm_sparse 110 9.5 0.001 0.001 3.269 3.297 multiply_cannon_sync_h2d 8220 15.4 3.116 3.148 3.116 3.148 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.990 2.990 cp_fm_diag_elpa_base 48 14.0 2.443 2.633 2.988 2.988 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.913 2.915 grid_collocate_task_list 110 9.6 2.675 2.700 2.675 2.700 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.668 2.696 potential_pw2rs 110 12.3 0.021 0.022 2.460 2.462 calculate_first_density_matrix 1 7.0 0.000 0.001 2.454 2.454 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.411 2.424 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.194 2.259 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.113 2.209 mp_alltoall_d11v 2046 13.8 2.075 2.121 2.075 2.121 cp_fm_cholesky_decompose 22 10.9 2.019 2.030 2.019 2.030 qs_create_task_list 11 7.9 0.000 0.000 1.877 1.924 generate_qs_task_list 11 8.9 0.731 0.785 1.877 1.923 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.899 1.903 jit_kernel_multiply 10 15.2 1.578 1.847 1.578 1.847 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.765 1.799 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.941000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1243.272727, yerr=59.372615 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+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 6755942624 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 631.742464E+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 434.009031E+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 3175955597216 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57505. MP_Allreduce 11129 795. MP_Sync 87 MP_Alltoall 2226 1906858. 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 0.010 0.031 207.265 207.266 qs_mol_dyn_low 1 2.0 0.003 0.003 206.831 206.846 qs_forces 11 3.9 0.005 0.005 206.746 206.747 qs_energies 11 4.9 0.002 0.003 201.151 201.175 scf_env_do_scf 11 5.9 0.001 0.002 184.700 184.704 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 164.394 164.396 dbcsr_multiply_generic 2507 12.6 0.174 0.182 126.353 127.980 qs_scf_new_mos 117 7.6 0.001 0.001 125.046 125.421 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.045 125.421 velocity_verlet 10 3.0 0.001 0.002 123.793 123.793 ot_scf_mini 117 9.6 0.003 0.003 118.385 118.768 multiply_cannon 2507 13.6 0.238 0.248 102.019 105.789 multiply_cannon_loop 2507 14.6 2.391 2.437 99.893 103.577 ot_mini 117 10.6 0.001 0.001 67.046 67.451 multiply_cannon_multrec 60168 15.6 31.834 34.038 41.531 43.330 qs_ot_get_derivative 117 11.6 0.001 0.001 41.822 42.192 rebuild_ks_matrix 128 8.3 0.001 0.001 33.542 34.241 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 33.541 34.241 mp_waitall_1 267128 16.5 29.231 32.328 29.231 32.328 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.127 30.738 multiply_cannon_sync_h2d 60168 15.6 26.549 29.640 26.549 29.640 qs_ot_get_p 128 10.4 0.001 0.002 29.012 29.513 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.494 25.904 apply_single 128 13.6 0.001 0.001 24.493 25.904 ot_diis_step 117 11.6 0.007 0.008 24.962 24.963 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.394 22.493 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.382 20.736 init_scf_loop 11 6.9 0.000 0.000 20.231 20.232 multiply_cannon_metrocomm3 60168 15.6 0.123 0.130 16.339 19.717 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.628 19.629 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.697 16.725 cp_fm_diag_elpa_base 83 14.4 16.628 16.659 16.693 16.722 prepare_preconditioner 11 7.9 0.000 0.000 15.676 15.717 make_preconditioner 11 8.9 0.000 0.000 15.676 15.717 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.930 15.120 make_m2s 5014 13.6 0.104 0.111 13.863 14.352 make_images 5014 14.6 0.402 0.421 13.685 14.181 sum_up_and_integrate 128 10.3 0.002 0.004 13.881 13.899 integrate_v_rspace 128 11.3 0.003 0.004 13.822 13.840 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.064 13.215 calculate_rho_elec 128 8.7 0.045 0.064 13.064 13.214 init_scf_run 11 5.9 0.000 0.001 12.322 12.322 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.322 12.322 mp_sum_l 7950 12.9 9.209 10.892 9.209 10.892 dbcsr_mm_accdrv_process 124484 16.2 4.684 4.819 9.260 9.774 wfi_extrapolate 11 7.9 0.001 0.001 9.071 9.071 cp_fm_cholesky_invert 11 10.9 8.935 8.943 8.935 8.943 multiply_cannon_metrocomm1 60168 15.6 0.096 0.101 6.434 8.762 calculate_dm_sparse 128 9.5 0.001 0.001 8.464 8.597 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.115 8.218 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.035 8.187 make_images_data 5014 15.6 0.069 0.075 6.814 7.763 pw_transfer 1547 11.6 0.074 0.091 7.539 7.712 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.337 7.510 hybrid_alltoall_any 5200 16.5 0.297 2.274 5.974 7.486 grid_integrate_task_list 128 12.3 7.059 7.486 7.059 7.486 density_rs2pw 128 9.7 0.006 0.006 6.692 7.459 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.728 6.738 fft_wrap_pw1pw2_140 523 13.2 0.861 0.908 6.461 6.634 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.797 5.921 fft3d_ps 1291 14.7 2.198 2.845 5.337 5.658 mp_alltoall_d11v 2415 14.1 4.263 5.483 4.263 5.483 grid_collocate_task_list 128 9.7 4.848 5.255 4.848 5.255 cp_fm_cholesky_decompose 22 10.9 4.575 4.588 4.575 4.588 potential_pw2rs 128 12.3 0.009 0.011 4.408 4.431 mp_sum_d 4481 12.1 3.648 4.373 3.648 4.373 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.266000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.727273, yerr=6.579457 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 846.213120E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 5256280. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.034 188.445 188.447 qs_mol_dyn_low 1 2.0 0.003 0.006 188.039 188.057 qs_forces 11 3.9 0.005 0.009 187.942 187.944 qs_energies 11 4.9 0.002 0.008 181.202 181.213 scf_env_do_scf 11 5.9 0.001 0.002 164.846 164.856 scf_env_do_scf_inner_loop 117 6.6 0.005 0.022 132.361 132.363 velocity_verlet 10 3.0 0.002 0.002 118.442 118.444 dbcsr_multiply_generic 2507 12.6 0.186 0.191 97.384 98.539 qs_scf_new_mos 117 7.6 0.001 0.001 93.977 94.630 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.976 94.629 ot_scf_mini 117 9.6 0.004 0.005 89.167 89.796 multiply_cannon 2507 13.6 0.504 0.568 77.302 81.839 multiply_cannon_loop 2507 14.6 1.566 1.628 73.894 76.488 ot_mini 117 10.6 0.001 0.004 50.197 50.871 mp_waitall_1 214728 16.6 23.753 39.445 23.753 39.445 multiply_cannon_multrec 30084 15.6 21.034 26.380 31.620 37.466 rebuild_ks_matrix 128 8.3 0.001 0.001 32.181 32.908 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.023 32.180 32.907 init_scf_loop 11 6.9 0.001 0.005 32.397 32.398 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.935 29.614 multiply_cannon_metrocomm3 30084 15.6 0.099 0.106 15.579 29.192 qs_ot_get_derivative 117 11.6 0.001 0.002 28.112 28.726 prepare_preconditioner 11 7.9 0.000 0.000 28.083 28.152 make_preconditioner 11 8.9 0.000 0.002 28.083 28.152 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.803 27.326 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 22.076 23.161 apply_single 128 13.6 0.001 0.001 22.076 23.160 ot_diis_step 117 11.6 0.025 0.103 21.900 21.902 qs_ot_get_p 128 10.4 0.003 0.014 20.997 21.630 multiply_cannon_sync_h2d 30084 15.6 18.062 20.941 18.062 20.941 cp_fm_cholesky_invert 11 10.9 16.300 16.312 16.300 16.312 qs_ot_p2m_diag 83 11.4 0.204 0.341 16.070 16.105 make_m2s 5014 13.6 0.087 0.094 14.017 15.729 make_images 5014 14.6 1.173 1.380 13.803 15.510 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.756 14.758 sum_up_and_integrate 128 10.3 0.002 0.004 13.903 13.931 integrate_v_rspace 128 11.3 0.003 0.004 13.843 13.873 qs_rho_update_rho_low 128 7.7 0.001 0.002 13.291 13.335 calculate_rho_elec 128 8.7 0.088 0.105 13.290 13.334 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.606 11.641 cp_fm_diag_elpa_base 83 14.4 11.353 11.450 11.600 11.630 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.152 11.599 init_scf_run 11 5.9 0.000 0.001 11.553 11.554 scf_env_initial_rho_setup 11 6.9 0.020 0.052 11.553 11.554 multiply_cannon_metrocomm4 27577 15.6 0.099 0.113 3.861 10.790 dbcsr_mm_accdrv_process 62242 16.2 5.402 6.318 10.031 10.574 mp_irecv_dv 69486 16.3 3.660 10.385 3.660 10.385 make_images_data 5014 15.6 0.067 0.077 8.235 10.381 hybrid_alltoall_any 5200 16.5 0.350 1.493 7.071 9.866 pw_transfer 1547 11.6 0.085 0.098 8.510 8.569 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.287 8.349 wfi_extrapolate 11 7.9 0.001 0.003 8.329 8.329 grid_integrate_task_list 128 12.3 7.178 7.572 7.178 7.572 density_rs2pw 128 9.7 0.006 0.006 6.977 7.545 fft_wrap_pw1pw2_140 523 13.2 0.933 0.956 7.353 7.425 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.255 7.052 cp_fm_cholesky_decompose 22 10.9 6.852 6.911 6.852 6.911 calculate_dm_sparse 128 9.5 0.001 0.001 6.465 6.621 mp_sum_l 7950 12.9 4.268 6.598 4.268 6.598 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.120 6.129 fft3d_ps 1291 14.7 2.828 3.003 5.844 5.902 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.368 5.446 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.227 5.394 grid_collocate_task_list 128 9.7 5.006 5.371 5.006 5.371 mp_allgather_i34 2507 14.6 1.924 4.927 1.924 4.927 mp_alltoall_d11v 2415 14.1 4.166 4.711 4.166 4.711 potential_pw2rs 128 12.3 0.015 0.017 4.388 4.400 mp_sum_d 4467 12.1 2.732 4.016 2.732 4.016 dbcsr_complete_redistribute 395 12.7 0.768 0.853 3.118 3.953 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.447000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=805.272727, yerr=6.510005 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 2.906045E+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 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 992.165888E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172558800 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58307. MP_Allreduce 11065 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 175.672 175.674 qs_mol_dyn_low 1 2.0 0.003 0.003 175.235 175.252 qs_forces 11 3.9 0.004 0.004 175.147 175.150 qs_energies 11 4.9 0.002 0.002 168.613 168.621 scf_env_do_scf 11 5.9 0.001 0.002 153.077 153.077 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.655 117.656 velocity_verlet 10 3.0 0.001 0.002 112.783 112.785 dbcsr_multiply_generic 2485 12.5 0.181 0.184 81.310 82.485 qs_scf_new_mos 116 7.6 0.001 0.001 80.748 81.084 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.747 81.083 ot_scf_mini 116 9.6 0.003 0.004 76.519 76.928 multiply_cannon 2485 13.5 0.505 0.524 61.830 66.378 multiply_cannon_loop 2485 14.5 1.121 1.184 58.793 61.926 ot_mini 116 10.6 0.001 0.001 42.158 42.561 init_scf_loop 11 6.9 0.000 0.000 35.320 35.321 mp_waitall_1 169034 16.6 24.378 33.972 24.378 33.972 prepare_preconditioner 11 7.9 0.000 0.000 31.304 31.357 make_preconditioner 11 8.9 0.000 0.000 31.304 31.357 rebuild_ks_matrix 127 8.3 0.001 0.001 30.065 30.576 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 30.064 30.575 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.750 30.300 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.065 27.528 multiply_cannon_multrec 19880 15.5 13.040 16.288 22.287 25.533 multiply_cannon_metrocomm3 19880 15.5 0.061 0.066 15.135 24.767 qs_ot_get_derivative 116 11.6 0.001 0.002 22.807 23.211 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.391 20.439 apply_single 127 13.6 0.001 0.001 19.391 20.438 qs_ot_get_p 127 10.4 0.001 0.002 19.787 20.245 ot_diis_step 116 11.6 0.018 0.018 19.238 19.239 make_m2s 4970 13.5 0.078 0.084 14.497 15.761 make_images 4970 14.5 1.145 1.236 14.265 15.516 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.496 15.504 multiply_cannon_sync_h2d 19880 15.5 13.629 15.475 13.629 15.475 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.445 14.446 cp_fm_cholesky_invert 11 10.9 14.385 14.394 14.385 14.394 sum_up_and_integrate 127 10.3 0.002 0.003 13.886 13.909 integrate_v_rspace 127 11.3 0.003 0.004 13.826 13.850 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.581 13.619 calculate_rho_elec 127 8.7 0.128 0.143 13.581 13.618 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.209 11.228 cp_fm_diag_elpa_base 82 14.4 10.788 10.938 11.206 11.225 init_scf_run 11 5.9 0.000 0.001 10.530 10.531 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.530 10.530 make_images_data 4970 15.5 0.064 0.075 8.672 10.351 hybrid_alltoall_any 5155 16.4 0.443 1.995 7.602 9.955 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.982 9.278 multiply_cannon_metrocomm4 17395 15.5 0.064 0.073 3.418 9.260 mp_irecv_dv 49801 16.2 3.290 9.001 3.290 9.001 pw_transfer 1535 11.6 0.085 0.104 8.800 8.905 dbcsr_mm_accdrv_process 41158 16.2 5.655 5.915 8.704 8.872 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.578 8.690 fft_wrap_pw1pw2_140 519 13.2 1.045 1.085 7.584 7.708 cp_fm_upper_to_full 104 14.8 5.981 7.665 5.981 7.665 grid_integrate_task_list 127 12.3 7.297 7.654 7.297 7.654 wfi_extrapolate 11 7.9 0.001 0.001 7.515 7.515 cp_fm_cholesky_decompose 22 10.9 7.331 7.391 7.331 7.391 density_rs2pw 127 9.7 0.006 0.006 6.997 7.381 dbcsr_complete_redistribute 393 12.7 1.168 1.202 4.841 6.679 fft3d_ps 1281 14.7 2.793 3.024 5.922 6.006 calculate_dm_sparse 127 9.5 0.001 0.001 5.826 5.923 grid_collocate_task_list 127 9.7 5.112 5.492 5.112 5.492 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.649 5.489 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.483 5.487 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.652 5.237 mp_allgather_i34 2485 14.5 1.540 4.855 1.540 4.855 mp_sum_l 7884 12.9 3.159 4.789 3.159 4.789 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.553 4.712 mp_alltoall_d11v 2401 14.1 4.329 4.709 4.329 4.709 potential_pw2rs 127 12.3 0.020 0.022 4.375 4.387 transfer_fm_to_dbcsr 11 9.9 0.017 0.022 2.534 4.350 mp_alltoall_i22 712 14.1 2.102 4.095 2.102 4.095 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.905 3.949 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.708 3.709 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.494 3.542 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.674000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=931.909091, yerr=14.668795 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/18/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 4.353791E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.143173E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57949. MP_Allreduce 11127 1081. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 188.893 188.894 qs_mol_dyn_low 1 2.0 0.003 0.003 188.535 188.549 qs_forces 11 3.9 0.004 0.004 188.420 188.429 qs_energies 11 4.9 0.002 0.002 181.309 181.318 scf_env_do_scf 11 5.9 0.001 0.001 164.637 164.647 velocity_verlet 10 3.0 0.002 0.002 125.601 125.604 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.076 118.078 qs_scf_new_mos 117 7.6 0.001 0.001 81.659 81.962 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.658 81.962 dbcsr_multiply_generic 2507 12.6 0.191 0.196 80.452 81.257 ot_scf_mini 117 9.6 0.003 0.004 77.074 77.416 multiply_cannon 2507 13.6 0.556 0.599 55.784 58.350 multiply_cannon_loop 2507 14.6 1.810 1.932 51.955 54.049 init_scf_loop 11 6.9 0.000 0.000 46.438 46.438 ot_mini 117 10.6 0.001 0.001 42.919 43.252 prepare_preconditioner 11 7.9 0.000 0.000 42.359 42.383 make_preconditioner 11 8.9 0.000 0.000 42.359 42.383 make_full_inverse_cholesky 11 9.9 0.012 0.023 35.915 41.028 multiply_cannon_multrec 30084 15.6 13.544 18.775 26.433 31.258 rebuild_ks_matrix 128 8.3 0.001 0.001 29.350 29.716 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.349 29.715 mp_waitall_1 147882 16.7 16.981 27.207 16.981 27.207 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.497 26.819 qs_ot_get_derivative 117 11.6 0.001 0.002 23.332 23.679 make_m2s 5014 13.6 0.092 0.097 20.236 21.315 make_images 5014 14.6 1.949 2.250 19.931 21.012 qs_ot_get_p 128 10.4 0.002 0.002 20.294 20.642 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.979 19.500 apply_single 128 13.6 0.001 0.001 18.979 19.500 ot_diis_step 117 11.6 0.018 0.018 19.453 19.455 cp_fm_upper_to_full 105 14.8 11.604 17.117 11.604 17.117 qs_ot_p2m_diag 83 11.4 0.343 0.390 16.070 16.126 cp_fm_cholesky_invert 11 10.9 16.095 16.104 16.095 16.104 multiply_cannon_metrocomm3 30084 15.6 0.049 0.051 6.199 14.913 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.663 14.665 sum_up_and_integrate 128 10.3 0.002 0.003 14.004 14.030 integrate_v_rspace 128 11.3 0.003 0.004 13.944 13.971 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.810 13.849 calculate_rho_elec 128 8.7 0.171 0.186 13.809 13.848 dbcsr_complete_redistribute 395 12.7 1.486 1.603 9.204 13.029 dbcsr_mm_accdrv_process 62264 16.2 8.550 9.311 12.458 12.953 make_images_data 5014 15.6 0.066 0.073 10.849 12.549 hybrid_alltoall_any 5200 16.5 0.530 2.227 9.707 11.705 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.834 11.657 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.406 11.419 cp_fm_diag_elpa_base 83 14.4 10.420 10.740 11.400 11.411 multiply_cannon_sync_h2d 30084 15.6 10.563 11.405 10.563 11.405 init_scf_run 11 5.9 0.000 0.001 10.754 10.755 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.754 10.755 transfer_fm_to_dbcsr 11 9.9 0.002 0.007 6.422 10.139 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.807 10.060 mp_alltoall_i22 716 14.1 5.720 9.574 5.720 9.574 pw_transfer 1547 11.6 0.085 0.101 9.218 9.290 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.993 9.070 fft_wrap_pw1pw2_140 523 13.2 1.246 1.292 8.002 8.090 grid_integrate_task_list 128 12.3 7.504 7.891 7.504 7.891 wfi_extrapolate 11 7.9 0.001 0.001 7.601 7.601 cp_fm_cholesky_decompose 22 10.9 7.505 7.598 7.505 7.598 density_rs2pw 128 9.7 0.005 0.006 6.905 7.400 multiply_cannon_metrocomm4 25070 15.6 0.080 0.088 2.862 7.125 mp_irecv_dv 76098 16.2 2.709 6.854 2.709 6.854 calculate_dm_sparse 128 9.5 0.001 0.001 6.266 6.366 fft3d_ps 1291 14.7 2.997 3.060 6.044 6.106 grid_collocate_task_list 128 9.7 5.281 5.635 5.281 5.635 mp_alltoall_d11v 2415 14.1 4.860 5.614 4.860 5.614 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.440 5.503 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.493 4.580 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.343 4.446 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.405 4.406 potential_pw2rs 128 12.3 0.023 0.024 4.317 4.333 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.241 4.299 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.894000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.000000, yerr=15.219605 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/19/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 5.910120E+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 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.544950E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526746E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592214928 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57624. MP_Allreduce 11184 1163. MP_Sync 88 MP_Alltoall 1724 18848081. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.036 169.919 169.921 qs_mol_dyn_low 1 2.0 0.003 0.003 169.527 169.543 qs_forces 11 3.9 0.004 0.004 169.418 169.427 qs_energies 11 4.9 0.002 0.002 161.981 161.987 scf_env_do_scf 11 5.9 0.001 0.002 144.712 144.722 velocity_verlet 10 3.0 0.002 0.002 112.117 112.121 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 109.119 109.120 dbcsr_multiply_generic 2529 12.6 0.183 0.190 72.071 72.373 qs_scf_new_mos 118 7.6 0.001 0.001 71.721 71.820 qs_scf_loop_do_ot 118 8.6 0.001 0.001 71.720 71.820 ot_scf_mini 118 9.6 0.003 0.004 67.294 67.372 multiply_cannon 2529 13.6 0.567 0.587 53.467 56.836 multiply_cannon_loop 2529 14.6 0.814 0.845 50.522 51.182 ot_mini 118 10.6 0.001 0.001 37.537 37.610 init_scf_loop 11 6.9 0.000 0.000 35.444 35.446 prepare_preconditioner 11 7.9 0.000 0.000 31.602 31.614 make_preconditioner 11 8.9 0.000 0.000 31.602 31.614 mp_waitall_1 126876 16.7 24.636 30.967 24.636 30.967 make_full_inverse_cholesky 11 9.9 0.018 0.027 29.462 29.743 rebuild_ks_matrix 129 8.3 0.001 0.001 29.431 29.515 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.430 29.514 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.852 26.920 multiply_cannon_multrec 10116 15.6 10.488 14.549 18.088 21.033 qs_ot_get_derivative 118 11.6 0.002 0.002 20.447 20.533 multiply_cannon_metrocomm3 10116 15.6 0.024 0.026 12.603 19.638 cp_fm_cholesky_invert 11 10.9 17.988 17.993 17.988 17.993 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.091 17.228 apply_single 129 13.6 0.001 0.001 17.091 17.228 qs_ot_get_p 129 10.4 0.002 0.002 16.981 17.064 ot_diis_step 118 11.6 0.020 0.020 17.020 17.020 make_m2s 5058 13.6 0.065 0.068 14.760 15.574 make_images 5058 14.6 2.187 2.620 14.451 15.260 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.327 14.357 calculate_rho_elec 129 8.7 0.256 0.267 14.326 14.357 sum_up_and_integrate 129 10.3 0.002 0.002 14.274 14.320 integrate_v_rspace 129 11.3 0.004 0.004 14.214 14.262 qs_ot_p2m_diag 84 11.4 0.501 0.507 13.236 13.253 cp_dbcsr_syevd 84 12.4 0.005 0.006 12.061 12.062 multiply_cannon_sync_h2d 10116 15.6 10.975 11.334 10.975 11.334 init_scf_run 11 5.9 0.000 0.001 10.428 10.428 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.428 10.428 pw_transfer 1559 11.6 0.086 0.096 9.964 10.006 make_images_data 5058 15.6 0.056 0.067 8.509 9.806 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 9.739 9.786 hybrid_alltoall_any 5245 16.5 0.848 3.806 8.353 9.733 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.181 9.192 cp_fm_diag_elpa_base 84 14.4 8.936 9.017 9.173 9.184 fft_wrap_pw1pw2_140 527 13.2 1.686 1.727 8.634 8.682 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.061 8.126 grid_integrate_task_list 129 12.3 7.834 8.030 7.834 8.030 cp_fm_cholesky_decompose 22 10.9 7.883 8.003 7.883 8.003 dbcsr_mm_accdrv_process 20934 16.1 3.459 4.599 7.242 7.955 wfi_extrapolate 11 7.9 0.001 0.001 7.375 7.375 density_rs2pw 129 9.7 0.005 0.005 6.983 7.219 multiply_cannon_metrocomm1 10116 15.6 0.030 0.030 4.314 7.109 fft3d_ps 1301 14.7 3.157 3.257 6.165 6.203 calculate_dm_sparse 129 9.5 0.001 0.001 6.091 6.168 grid_collocate_task_list 129 9.7 5.612 5.841 5.612 5.841 dbcsr_complete_redistribute 397 12.7 2.106 2.178 5.202 5.616 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.293 5.294 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.120 5.149 mp_alltoall_d11v 2429 14.1 4.575 4.750 4.575 4.750 mp_allgather_i34 2529 14.6 1.110 4.586 1.110 4.586 potential_pw2rs 129 12.3 0.027 0.028 4.377 4.384 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.038 4.092 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.584 3.897 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.391 3.703 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.565 3.635 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.585 3.612 multiply_cannon_metrocomm4 7587 15.6 0.026 0.028 1.746 3.575 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.491 3.510 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.385 3.489 mp_irecv_dv 29102 15.9 1.706 3.488 1.706 3.488 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.921000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1442.363636, yerr=45.379757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 11.606414E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 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 3.149148E+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 11.342275E+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 716108700816 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 59121. MP_Allreduce 11085 1504. 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 0.036 0.059 290.894 290.899 qs_mol_dyn_low 1 2.0 0.003 0.003 290.335 290.370 qs_forces 11 3.9 0.004 0.005 290.239 290.241 qs_energies 11 4.9 0.002 0.002 281.305 281.313 scf_env_do_scf 11 5.9 0.001 0.002 258.741 258.745 velocity_verlet 10 3.0 0.002 0.002 209.429 209.438 scf_env_do_scf_inner_loop 116 6.6 0.004 0.008 134.492 134.493 init_scf_loop 11 6.9 0.000 0.000 123.972 123.975 prepare_preconditioner 11 7.9 0.000 0.000 119.111 119.133 make_preconditioner 11 8.9 0.000 0.000 119.111 119.133 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.640 116.275 qs_scf_new_mos 116 7.6 0.001 0.001 90.036 90.108 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.035 90.107 ot_scf_mini 116 9.6 0.004 0.004 85.183 85.203 dbcsr_multiply_generic 2485 12.5 0.213 0.223 81.623 82.065 cp_fm_upper_to_full 104 14.8 53.155 75.611 53.155 75.611 multiply_cannon 2485 13.5 0.680 0.733 59.021 60.221 multiply_cannon_loop 2485 14.5 1.046 1.078 55.034 56.282 ot_mini 116 10.6 0.001 0.001 44.086 44.108 dbcsr_complete_redistribute 393 12.7 3.967 4.006 29.458 42.224 copy_fm_to_dbcsr 208 11.6 0.001 0.002 25.967 38.739 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.429 36.032 rebuild_ks_matrix 127 8.3 0.001 0.001 34.486 34.517 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 34.486 34.516 mp_alltoall_i22 712 14.1 21.202 34.146 21.202 34.146 cp_fm_cholesky_invert 11 10.9 33.349 33.355 33.349 33.355 mp_waitall_1 102768 16.8 27.909 32.191 27.909 32.191 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.969 32.000 qs_ot_get_p 127 10.4 0.002 0.002 26.084 26.140 qs_ot_get_derivative 116 11.6 0.002 0.002 24.620 24.642 qs_ot_p2m_diag 82 11.4 0.868 0.873 22.003 22.034 multiply_cannon_metrocomm3 9940 15.5 0.025 0.025 19.166 20.456 cp_dbcsr_syevd 82 12.4 0.006 0.006 20.213 20.215 make_m2s 4970 13.5 0.074 0.076 18.052 19.495 ot_diis_step 116 11.6 0.022 0.022 19.437 19.438 make_images 4970 14.5 3.043 3.241 17.574 19.018 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.811 18.900 apply_single 127 13.6 0.001 0.001 18.811 18.900 multiply_cannon_multrec 9940 15.5 10.235 12.140 18.031 18.083 qs_rho_update_rho_low 127 7.7 0.001 0.001 17.199 17.219 calculate_rho_elec 127 8.7 0.474 0.475 17.198 17.218 cp_fm_diag_elpa 82 13.4 0.000 0.000 17.033 17.034 cp_fm_diag_elpa_base 82 14.4 12.655 14.235 17.029 17.029 sum_up_and_integrate 127 10.3 0.002 0.002 16.302 16.389 integrate_v_rspace 127 11.3 0.004 0.004 16.240 16.327 multiply_cannon_sync_h2d 9940 15.5 14.183 14.218 14.183 14.218 pw_transfer 1535 11.6 0.095 0.096 13.125 13.136 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 12.888 12.897 hybrid_alltoall_any 5155 16.4 1.307 3.057 10.213 12.319 init_scf_run 11 5.9 0.000 0.001 12.253 12.255 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.253 12.255 make_images_data 4970 15.5 0.064 0.070 10.023 12.155 fft_wrap_pw1pw2_140 519 13.2 3.201 3.244 11.461 11.479 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.683 9.699 dbcsr_mm_accdrv_process 20590 16.0 4.274 6.168 7.548 9.421 cp_fm_cholesky_decompose 22 10.9 8.982 8.997 8.982 8.997 wfi_extrapolate 11 7.9 0.001 0.001 8.993 8.993 grid_integrate_task_list 127 12.3 8.492 8.676 8.492 8.676 density_rs2pw 127 9.7 0.005 0.005 8.302 8.351 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 8.151 8.152 fft3d_ps 1281 14.7 3.943 3.964 7.389 7.438 mp_alltoall_d11v 2401 14.1 6.827 6.984 6.827 6.984 calculate_dm_sparse 127 9.5 0.001 0.001 6.758 6.842 grid_collocate_task_list 127 9.7 6.364 6.437 6.364 6.437 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.384 6.410 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.136 6.174 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=290.899000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2841.363636, yerr=160.918541 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 1.260868E+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 44046565. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.038 85.269 85.270 qs_energies 1 2.0 0.000 0.000 84.784 84.792 ls_scf 1 3.0 0.000 0.000 83.893 83.902 dbcsr_multiply_generic 111 6.7 0.015 0.015 72.892 73.050 multiply_cannon 111 7.7 0.018 0.020 56.008 57.378 multiply_cannon_loop 111 8.7 0.231 0.245 52.595 54.190 ls_scf_main 1 4.0 0.000 0.000 52.546 52.558 density_matrix_trs4 2 5.0 0.002 0.003 46.986 47.062 ls_scf_init_scf 1 4.0 0.000 0.000 28.283 28.284 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.174 27.218 mp_waitall_1 11031 10.9 22.626 25.274 22.626 25.274 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.062 25.081 multiply_cannon_multrec 2664 9.7 8.170 8.909 15.586 17.346 multiply_cannon_sync_h2d 2664 9.7 13.464 14.909 13.464 14.909 make_m2s 222 7.7 0.009 0.012 13.199 13.675 make_images 222 8.7 0.100 0.110 13.177 13.656 multiply_cannon_metrocomm1 2664 9.7 0.011 0.012 9.760 12.825 multiply_cannon_metrocomm3 2664 9.7 0.010 0.012 5.503 8.392 make_images_data 222 9.7 0.005 0.006 7.698 8.284 hybrid_alltoall_any 227 10.6 0.218 1.847 6.616 8.047 dbcsr_mm_accdrv_process 4760 10.4 0.597 0.711 7.035 8.035 dbcsr_mm_accdrv_process_sort 4760 11.4 6.237 7.157 6.237 7.157 calculate_norms 4752 9.8 5.517 6.143 5.517 6.143 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.054 5.171 mp_sum_l 887 5.1 3.155 4.862 3.155 4.862 make_images_sizes 222 9.7 0.000 0.000 0.811 3.737 mp_alltoall_i44 222 10.7 0.811 3.737 0.811 3.737 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.070 3.725 mp_irecv_dv 6231 10.9 2.053 3.698 2.053 3.698 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.346 3.632 arnoldi_extremal 4 6.8 0.000 0.000 3.249 3.273 arnoldi_normal_ev 4 7.8 0.001 0.002 3.249 3.272 build_subspace 16 8.4 0.009 0.012 3.158 3.161 ls_scf_post 1 4.0 0.000 0.000 3.064 3.072 ls_scf_store_result 1 5.0 0.000 0.000 2.887 2.922 dbcsr_special_finalize 555 9.7 0.006 0.007 2.329 2.897 dbcsr_merge_single_wm 555 10.7 0.458 0.581 2.321 2.888 make_images_pack 222 9.7 2.212 2.638 2.214 2.640 dbcsr_sort_data 658 11.4 2.119 2.600 2.119 2.600 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.328 2.594 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.484 2.071 2.486 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.318 2.399 buffer_matrices_ensure_size 222 8.7 1.755 2.051 1.755 2.051 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.777 1.778 rebuild_ks_matrix 3 7.3 0.000 0.000 1.767 1.769 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.767 1.769 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.270000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 2.275484E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.048 90.870 90.871 qs_energies 1 2.0 0.000 0.001 90.366 90.372 ls_scf 1 3.0 0.000 0.002 88.960 88.966 dbcsr_multiply_generic 111 6.7 0.016 0.020 75.089 75.354 multiply_cannon 111 7.7 0.028 0.040 52.984 57.960 ls_scf_main 1 4.0 0.000 0.001 55.259 55.265 multiply_cannon_loop 111 8.7 0.135 0.146 50.097 53.611 density_matrix_trs4 2 5.0 0.003 0.005 49.587 49.813 mp_waitall_1 9105 10.9 21.069 30.167 21.069 30.167 ls_scf_init_scf 1 4.0 0.000 0.001 30.039 30.041 ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.822 28.938 multiply_cannon_multrec 1332 9.7 13.310 16.865 22.604 27.213 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 26.432 26.445 multiply_cannon_metrocomm3 1332 9.7 0.007 0.009 11.687 20.864 make_m2s 222 7.7 0.007 0.009 15.292 15.928 make_images 222 8.7 1.372 1.696 15.261 15.899 dbcsr_mm_accdrv_process 4041 10.4 0.352 0.546 8.891 10.441 dbcsr_mm_accdrv_process_sort 4041 11.4 8.404 9.904 8.404 9.904 make_images_data 222 9.7 0.004 0.005 8.887 9.859 hybrid_alltoall_any 227 10.6 0.544 2.582 8.227 9.747 mp_sum_l 887 5.1 5.329 8.772 5.329 8.772 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.196 7.838 mp_irecv_dv 3311 11.0 3.176 7.779 3.176 7.779 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.107 7.122 calculate_norms 2376 9.8 6.071 6.707 6.071 6.707 multiply_cannon_sync_h2d 1332 9.7 4.902 6.450 4.902 6.450 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.917 5.110 arnoldi_extremal 4 6.8 0.000 0.000 4.698 4.714 arnoldi_normal_ev 4 7.8 0.001 0.005 4.698 4.714 build_subspace 16 8.4 0.014 0.021 4.442 4.445 ls_scf_post 1 4.0 0.001 0.003 3.661 3.668 ls_scf_store_result 1 5.0 0.000 0.000 3.391 3.482 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.186 3.416 dbcsr_matrix_vector_mult_local 304 10.0 2.789 3.274 2.791 3.275 mp_allgather_i34 111 8.7 0.867 3.158 0.867 3.158 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.595 2.686 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.145 2.567 dbcsr_data_new 4174 10.1 2.117 2.409 2.117 2.409 make_images_pack 222 9.7 1.819 2.118 1.822 2.120 dbcsr_sort_data 436 11.2 1.852 2.089 1.852 2.089 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.860 1.862 rebuild_ks_matrix 3 7.3 0.000 0.000 1.846 1.848 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.007 1.846 1.848 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.871000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 2.913702E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.044 92.974 92.975 qs_energies 1 2.0 0.000 0.000 92.434 92.437 ls_scf 1 3.0 0.000 0.000 91.012 91.015 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.642 75.987 multiply_cannon 111 7.7 0.034 0.073 52.466 57.112 ls_scf_main 1 4.0 0.000 0.000 56.635 56.639 multiply_cannon_loop 111 8.7 0.117 0.131 49.673 53.700 density_matrix_trs4 2 5.0 0.002 0.003 50.746 50.915 mp_waitall_1 7281 11.0 23.837 33.463 23.837 33.463 ls_scf_init_scf 1 4.0 0.000 0.000 30.668 30.671 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.457 29.555 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.107 27.120 multiply_cannon_multrec 888 9.7 12.700 15.241 21.316 24.408 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 11.261 23.068 make_m2s 222 7.7 0.006 0.008 16.468 17.237 make_images 222 8.7 1.586 1.864 16.431 17.197 make_images_data 222 9.7 0.004 0.005 9.599 10.669 hybrid_alltoall_any 227 10.6 0.641 2.936 9.108 10.322 dbcsr_mm_accdrv_process 3754 10.4 0.315 0.553 8.131 9.354 dbcsr_mm_accdrv_process_sort 3754 11.4 7.686 8.874 7.686 8.874 mp_sum_l 887 5.1 4.992 8.673 4.992 8.673 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.624 7.594 multiply_cannon_sync_h2d 888 9.7 6.078 7.151 6.078 7.151 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.476 7.082 mp_irecv_dv 2335 11.1 2.461 7.039 2.461 7.039 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.833 6.805 arnoldi_extremal 4 6.8 0.000 0.000 5.153 5.172 arnoldi_normal_ev 4 7.8 0.001 0.005 5.152 5.172 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.726 4.923 build_subspace 16 8.4 0.014 0.020 4.851 4.856 calculate_norms 1584 9.8 4.366 4.780 4.366 4.780 mp_allgather_i34 111 8.7 0.903 3.833 0.903 3.833 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.507 3.832 ls_scf_post 1 4.0 0.000 0.000 3.708 3.712 dbcsr_matrix_vector_mult_local 304 10.0 3.076 3.650 3.078 3.652 ls_scf_store_result 1 5.0 0.000 0.000 3.459 3.533 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.859 2.951 dbcsr_data_new 4116 9.9 2.109 2.467 2.109 2.467 make_images_sizes 222 9.7 0.000 0.000 1.013 2.189 mp_alltoall_i44 222 10.7 1.013 2.189 1.013 2.189 dbcsr_sort_data 325 11.1 1.911 2.153 1.911 2.153 dbcsr_finalize 304 7.8 0.026 0.032 1.626 1.906 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.890 1.892 make_images_pack 222 9.7 1.622 1.885 1.625 1.888 rebuild_ks_matrix 3 7.3 0.000 0.000 1.872 1.874 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.872 1.874 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.975000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2226.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 3.373097E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.045 97.074 97.075 qs_energies 1 2.0 0.000 0.000 96.472 96.478 ls_scf 1 3.0 0.000 0.000 94.803 94.808 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.403 78.628 ls_scf_main 1 4.0 0.000 0.000 58.949 58.950 multiply_cannon 111 7.7 0.041 0.096 51.564 56.945 density_matrix_trs4 2 5.0 0.002 0.003 52.833 52.956 multiply_cannon_loop 111 8.7 0.152 0.170 46.475 49.772 ls_scf_init_scf 1 4.0 0.000 0.000 32.619 32.621 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.410 31.480 mp_waitall_1 6369 11.0 22.540 30.051 22.540 30.051 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.935 28.947 multiply_cannon_multrec 1332 9.7 14.198 17.440 22.136 25.511 make_m2s 222 7.7 0.008 0.009 21.137 22.579 make_images 222 8.7 3.139 3.598 21.086 22.529 multiply_cannon_metrocomm3 1332 9.7 0.004 0.004 8.989 18.260 make_images_data 222 9.7 0.004 0.005 11.816 13.404 hybrid_alltoall_any 227 10.6 0.801 3.776 11.172 13.014 dbcsr_mm_accdrv_process 3641 10.4 0.295 0.475 7.569 9.061 dbcsr_mm_accdrv_process_sort 3641 11.4 7.128 8.568 7.128 8.568 mp_sum_l 887 5.1 4.112 7.310 4.112 7.310 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.571 6.673 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.088 6.055 multiply_cannon_sync_h2d 1332 9.7 5.403 6.029 5.403 6.029 mp_irecv_dv 3229 10.9 2.063 5.975 2.063 5.975 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.212 5.808 arnoldi_extremal 4 6.8 0.000 0.000 5.380 5.392 arnoldi_normal_ev 4 7.8 0.001 0.004 5.380 5.392 build_subspace 16 8.4 0.014 0.021 5.038 5.049 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.528 4.682 mp_allgather_i34 111 8.7 2.197 4.536 2.197 4.536 calculate_norms 2376 9.8 4.186 4.487 4.186 4.487 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.683 4.003 dbcsr_matrix_vector_mult_local 304 10.0 3.253 3.746 3.255 3.748 dbcsr_sort_data 658 11.4 3.085 3.436 3.085 3.436 ls_scf_post 1 4.0 0.000 0.000 3.235 3.241 dbcsr_special_finalize 555 9.7 0.006 0.007 2.833 3.225 dbcsr_merge_single_wm 555 10.7 0.539 0.666 2.825 3.217 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.026 3.062 ls_scf_store_result 1 5.0 0.000 0.000 2.981 3.038 dbcsr_data_release 10477 10.7 1.592 2.392 1.592 2.392 dbcsr_finalize 304 7.8 0.049 0.061 1.805 1.968 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.075000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2678.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 4.760461E+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 0.035 0.051 91.927 91.927 qs_energies 1 2.0 0.000 0.000 91.187 91.192 ls_scf 1 3.0 0.000 0.000 89.227 89.231 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.794 70.977 ls_scf_main 1 4.0 0.000 0.000 56.594 56.594 multiply_cannon 111 7.7 0.083 0.171 52.872 55.973 multiply_cannon_loop 111 8.7 0.088 0.098 50.307 51.719 density_matrix_trs4 2 5.0 0.002 0.003 49.677 49.759 ls_scf_init_scf 1 4.0 0.000 0.000 29.197 29.199 mp_waitall_1 5436 11.0 24.653 28.576 24.653 28.576 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.948 27.981 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.858 25.873 multiply_cannon_multrec 444 9.7 13.619 16.488 20.699 22.038 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.964 16.024 make_m2s 222 7.7 0.005 0.005 13.418 14.350 make_images 222 8.7 2.044 2.480 13.350 14.280 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.347 13.865 make_images_data 222 9.7 0.003 0.004 8.161 9.604 hybrid_alltoall_any 227 10.6 0.802 3.800 8.070 9.598 multiply_cannon_sync_h2d 444 9.7 6.765 8.047 6.765 8.047 dbcsr_mm_accdrv_process 3003 10.4 0.328 0.405 6.776 7.917 dbcsr_mm_accdrv_process_sort 3003 11.4 6.414 7.512 6.414 7.512 arnoldi_extremal 4 6.8 0.000 0.000 5.851 5.866 arnoldi_normal_ev 4 7.8 0.001 0.004 5.851 5.866 build_subspace 16 8.4 0.015 0.020 5.453 5.463 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.372 4.536 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.186 4.375 mp_sum_l 887 5.1 2.499 4.202 2.499 4.202 dbcsr_matrix_vector_mult_local 304 10.0 3.749 4.187 3.751 4.189 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.552 3.974 mp_irecv_dv 1241 11.2 1.540 3.948 1.540 3.948 calculate_norms 792 9.8 3.643 3.757 3.643 3.757 mp_allgather_i34 111 8.7 1.133 3.696 1.133 3.696 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.539 3.614 ls_scf_post 1 4.0 0.000 0.000 3.436 3.441 ls_scf_store_result 1 5.0 0.000 0.000 3.226 3.264 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.727 3.163 make_images_sizes 222 9.7 0.000 0.000 0.854 3.119 mp_alltoall_i44 222 10.7 0.853 3.119 0.853 3.119 dbcsr_finalize 304 7.8 0.062 0.077 2.201 2.320 dbcsr_data_new 4608 9.7 1.790 2.268 1.790 2.268 dbcsr_merge_all 275 8.9 0.482 0.538 2.059 2.158 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.029 2.030 rebuild_ks_matrix 3 7.3 0.000 0.000 1.997 1.998 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.997 1.998 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.944 1.944 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.927000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3764.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 8.832754E+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 0.074 0.091 105.211 105.212 qs_energies 1 2.0 0.000 0.000 103.869 103.875 ls_scf 1 3.0 0.000 0.000 100.880 100.885 dbcsr_multiply_generic 111 6.7 0.023 0.026 74.333 74.481 ls_scf_main 1 4.0 0.000 0.000 63.340 63.340 density_matrix_trs4 2 5.0 0.002 0.003 54.297 54.355 multiply_cannon 111 7.7 0.135 0.247 48.410 50.577 multiply_cannon_loop 111 8.7 0.098 0.099 45.355 45.832 ls_scf_init_scf 1 4.0 0.000 0.000 33.773 33.774 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.205 32.231 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.499 29.506 mp_waitall_1 4527 11.1 21.436 25.037 21.436 25.037 make_m2s 222 7.7 0.005 0.005 22.326 23.428 make_images 222 8.7 3.574 3.889 22.216 23.317 multiply_cannon_multrec 444 9.7 17.854 18.526 22.506 23.234 hybrid_alltoall_any 227 10.6 1.655 3.621 12.539 15.266 make_images_data 222 9.7 0.004 0.004 12.713 14.831 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.134 10.496 multiply_cannon_sync_h2d 444 9.7 8.782 8.814 8.782 8.814 arnoldi_extremal 4 6.8 0.000 0.000 7.490 7.499 arnoldi_normal_ev 4 7.8 0.003 0.009 7.490 7.498 build_subspace 16 8.4 0.026 0.036 6.935 6.947 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.551 5.667 dbcsr_matrix_vector_mult_local 304 10.0 5.132 5.383 5.134 5.386 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.186 5.281 apply_matrix_preconditioner 6 5.3 0.002 0.002 4.850 5.075 dbcsr_mm_accdrv_process 1814 10.4 0.245 0.361 4.467 4.601 dbcsr_mm_accdrv_process_sort 1814 11.4 4.129 4.257 4.129 4.257 ls_scf_post 1 4.0 0.000 0.000 3.767 3.773 mp_allgather_i34 111 8.7 1.139 3.551 1.139 3.551 make_images_sizes 222 9.7 0.000 0.000 1.462 3.551 mp_alltoall_i44 222 10.7 1.461 3.550 1.461 3.550 ls_scf_store_result 1 5.0 0.000 0.000 3.485 3.522 calculate_norms 792 9.8 3.237 3.272 3.237 3.272 dbcsr_finalize 304 7.8 0.082 0.090 3.073 3.178 qs_energies_init_hamiltonians 1 3.0 0.002 0.006 2.959 2.959 dbcsr_merge_all 275 8.9 0.886 0.916 2.858 2.957 dbcsr_complete_redistribute 5 7.6 1.421 1.462 2.725 2.830 matrix_ls_to_qs 2 6.0 0.000 0.000 2.402 2.510 dbcsr_sort_data 325 11.1 2.436 2.508 2.436 2.508 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.469 2.471 rebuild_ks_matrix 3 7.3 0.000 0.000 2.403 2.405 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.403 2.405 dbcsr_new_transposed 4 7.5 0.242 0.252 2.327 2.349 dbcsr_data_new 6591 9.6 1.894 2.320 1.894 2.320 dbcsr_frobenius_norm 74 6.6 2.055 2.132 2.200 2.234 dbcsr_add_d 103 6.2 0.000 0.000 2.127 2.204 dbcsr_add_anytype 103 7.2 0.859 0.891 2.126 2.204 dbcsr_data_release 12724 10.6 1.981 2.179 1.981 2.179 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.212000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7080.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6157caa8a9797a75acab47d9ac617213a7024aaf_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 589.602816E+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 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 0.023 0.073 231.473 231.475 qs_mol_dyn_low 1 2.0 0.005 0.035 230.436 230.497 qs_forces 5 3.8 0.007 0.080 230.277 230.287 qs_energies 5 4.8 0.005 0.062 227.163 227.198 scf_env_do_scf 5 5.8 0.000 0.002 213.065 213.068 scf_env_do_scf_inner_loop 105 6.6 0.003 0.006 186.394 186.396 qs_scf_new_mos 105 7.6 0.000 0.001 145.795 145.988 qs_scf_loop_do_ot 105 8.6 0.001 0.001 145.795 145.987 ot_scf_mini 105 9.6 0.003 0.005 135.907 136.055 dbcsr_multiply_generic 1445 12.2 0.123 0.130 133.609 134.243 multiply_cannon 1445 13.2 0.275 0.289 113.967 115.831 multiply_cannon_loop 1445 14.2 2.834 2.999 112.271 113.916 velocity_verlet 4 3.0 0.005 0.024 107.567 107.569 ot_mini 105 10.6 0.001 0.004 61.080 61.194 multiply_cannon_multrec 69360 15.2 29.758 34.990 39.720 45.291 qs_ot_get_p 112 10.4 0.001 0.004 44.797 45.127 mp_waitall_1 488190 16.1 35.135 41.264 35.135 41.264 qs_ot_get_derivative 55 11.6 0.001 0.002 39.139 39.290 qs_ot_p2m_diag 40 11.0 0.020 0.032 33.743 33.840 multiply_cannon_metrocomm3 69360 15.2 0.204 0.214 25.845 33.351 multiply_cannon_sync_h2d 69360 15.2 29.127 33.213 29.127 33.213 cp_dbcsr_syevd 40 12.0 0.002 0.002 30.453 30.454 rebuild_ks_matrix 110 8.4 0.000 0.000 29.414 29.599 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.045 29.413 29.599 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.982 27.141 init_scf_loop 7 6.6 0.000 0.007 26.637 26.640 cp_fm_syevd 40 13.0 0.000 0.000 25.262 25.394 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.157 23.416 apply_single 62 13.6 0.000 0.000 23.156 23.416 prepare_preconditioner 7 7.6 0.000 0.000 21.757 21.786 make_preconditioner 7 8.6 0.000 0.005 21.757 21.786 ot_new_cg_direction 55 11.6 0.001 0.002 21.164 21.164 cp_fm_redistribute_end 40 14.0 10.266 20.476 10.272 20.478 cp_fm_syevd_base 40 14.0 10.199 20.412 10.199 20.412 qs_rho_update_rho_low 110 7.6 0.001 0.005 17.064 17.430 calculate_rho_elec 110 8.6 0.030 0.032 17.063 17.429 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.764 14.912 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.495 14.557 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.299 14.388 mp_sum_l 4764 12.2 12.707 13.531 12.707 13.531 pw_transfer 1645 12.4 0.080 0.104 12.081 12.332 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.942 12.200 density_rs2pw 110 9.6 0.005 0.006 11.256 11.800 calculate_dm_sparse 110 9.5 0.000 0.001 11.516 11.685 init_scf_run 5 5.8 0.000 0.001 11.353 11.354 scf_env_initial_rho_setup 5 6.8 0.002 0.003 11.353 11.354 qs_vxc_create 110 10.4 0.002 0.004 10.731 10.776 fft_wrap_pw1pw2_240 915 15.0 0.822 0.912 10.514 10.742 dbcsr_mm_accdrv_process 154766 15.8 6.202 6.390 9.830 10.625 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.448 10.525 cp_fm_cholesky_invert 7 10.6 10.110 10.118 10.110 10.118 check_diag 80 13.5 8.686 8.935 9.588 9.720 fft3d_pb 915 16.0 2.391 2.682 8.723 9.038 sum_up_and_integrate 60 10.3 0.001 0.003 8.615 8.651 integrate_v_rspace 60 11.3 0.001 0.002 8.597 8.634 transfer_rs2pw 445 10.6 0.007 0.008 7.867 8.466 xc_rho_set_and_dset_create 110 12.4 0.076 0.095 7.497 7.755 acc_transpose_blocks 69360 15.2 0.359 0.374 7.060 7.486 xc_vxc_pw_create 60 11.3 0.039 0.050 7.166 7.212 make_m2s 2890 13.2 0.078 0.089 6.472 7.063 make_full_single_inverse 7 9.6 0.001 0.002 6.976 7.004 make_images 2890 14.2 0.241 0.260 6.366 6.955 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 6.858 6.874 multiply_cannon_metrocomm1 69360 15.2 0.097 0.103 4.584 6.772 xc_pw_derive 510 13.4 0.005 0.007 6.448 6.526 calculate_first_density_matrix 1 7.0 0.000 0.004 6.459 6.472 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.394 6.454 mp_alltoall_z22v 2340 17.7 5.777 6.060 5.777 6.060 mp_waitany 7680 13.5 4.562 5.411 4.562 5.411 potential_pw2rs 60 12.3 0.002 0.003 4.836 4.882 multiply_cannon_metrocomm4 67915 15.2 0.185 0.207 2.006 4.810 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=231.475000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 6157caa8a9797a75acab47d9ac617213a7024aaf Summary: empty Status: OK