=== 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: ebf5b8bd73f23891def73cf9c3f9c94a29673462 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/01 job id: 48089101 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/02 job id: 48089102 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/03 job id: 48089103 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/04 job id: 48089104 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/05 job id: 48089105 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/06 job id: 48089106 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/07 job id: 48089107 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/08 job id: 48089108 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/09 job id: 48089109 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/10 job id: 48089110 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/11 job id: 48089111 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/12 job id: 48089112 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/13 job id: 48089114 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/14 job id: 48089115 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/15 job id: 48089116 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/16 job id: 48089118 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/17 job id: 48089119 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/18 job id: 48089121 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/19 job id: 48089126 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/20 job id: 48089131 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/21 job id: 48089134 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/22 job id: 48089137 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/23 job id: 48089139 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/24 job id: 48089142 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/25 job id: 48089144 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/26 job id: 48089146 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/27 job id: 48089147 --- 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.038 133.799 133.800 farming_run 1 2.0 133.064 133.065 133.770 133.773 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.485193E+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 0.025 115.158 115.159 qs_energies 1 2.0 0.000 0.000 114.388 114.389 mp2_main 1 3.0 0.000 0.000 112.307 112.309 mp2_gpw_main 1 4.0 0.027 0.033 111.296 111.298 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.112 92.470 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.924 55.283 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.168 41.322 46.375 get_2c_integrals 1 6.0 0.008 0.009 36.485 37.017 integrate_v_rspace 273 8.0 0.437 0.455 24.743 29.682 pw_transfer 6555 10.6 0.373 0.382 27.266 27.602 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.929 26.288 grid_integrate_task_list 273 9.0 20.563 25.998 20.563 25.998 fft_wrap_pw1pw2_100 2178 12.4 1.141 1.218 23.459 23.831 rpa_ri_compute_en 1 5.0 0.019 0.020 19.066 19.269 compute_2c_integrals 1 7.0 0.002 0.002 19.149 19.151 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.745 18.877 mp2_eri_2c_integrate_gpw 1 9.0 2.379 2.425 18.742 18.874 cp_fm_cholesky_decompose 12 8.2 17.264 17.813 17.264 17.813 cholesky_decomp 1 7.0 0.000 0.000 16.176 16.720 fft3d_s 5443 13.4 16.096 16.471 16.117 16.494 ao_to_mo_and_store_B_mult_1 272 7.0 10.767 15.308 10.767 15.308 calculate_wavefunction 272 8.0 5.402 5.560 12.487 13.130 rpa_num_int 1 6.0 0.000 0.000 10.628 10.637 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.613 10.623 calc_mat_Q 8 8.0 0.000 0.000 9.481 9.565 contract_S_to_Q 8 9.0 0.000 0.000 8.901 8.986 calc_potential_gpw 544 9.5 0.005 0.006 8.214 8.581 parallel_gemm_fm 14 9.1 0.000 0.000 8.489 8.580 parallel_gemm_fm_cosma 14 10.1 8.489 8.580 8.489 8.580 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.137 8.364 potential_pw2rs 545 10.0 0.107 0.110 7.655 8.336 create_integ_mat 1 6.0 0.014 0.026 7.986 7.995 collocate_single_gaussian 272 10.0 0.039 0.041 7.417 7.680 array2fm 1 7.0 0.000 0.000 6.842 7.444 pw_scatter_s 2720 13.7 4.419 4.585 4.419 4.585 pw_gather_s 2722 13.2 3.872 4.184 3.872 4.184 array2fm_buffer_send 1 8.0 2.954 3.151 2.954 3.151 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.295118, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2804.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 0.027 0.039 397.003 397.004 farming_run 1 2.0 395.674 395.678 396.969 396.972 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.239728E+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 11548295. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 209.940 209.941 qs_energies 1 2.0 0.000 0.000 209.194 209.511 scf_env_do_scf 1 3.0 0.000 0.000 106.449 106.449 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.560 105.566 rebuild_ks_matrix 4 6.0 0.000 0.000 105.559 105.565 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 105.559 105.565 hfx_ks_matrix 4 8.0 0.001 0.001 105.181 105.185 integrate_four_center 4 9.0 0.143 0.457 105.180 105.184 mp2_main 1 3.0 0.000 0.000 102.452 102.769 mp2_gpw_main 1 4.0 0.046 0.065 101.613 101.930 integrate_four_center_main 4 10.0 0.097 0.504 96.606 99.354 integrate_four_center_bin 266 11.0 96.509 99.348 96.509 99.348 init_scf_loop 1 4.0 0.000 0.000 92.376 92.377 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.573 75.745 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.150 55.322 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.164 41.582 46.724 integrate_v_rspace 95 8.0 0.398 0.573 27.940 32.886 pw_transfer 2240 10.6 0.142 0.164 29.997 30.410 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.982 29.405 mp2_ri_gpw_compute_en 1 5.0 0.154 0.468 26.879 28.884 grid_integrate_task_list 95 9.0 23.234 28.416 23.234 28.416 ao_to_mo_and_store_B_mult_1 91 7.0 10.886 28.030 10.886 28.030 fft_wrap_pw1pw2_100 730 12.4 1.321 1.468 26.680 27.076 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.845 1.903 24.951 24.960 get_2c_integrals 1 6.0 0.000 0.000 20.342 20.359 compute_2c_integrals 1 7.0 0.002 0.003 19.326 19.328 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.988 19.205 mp2_eri_2c_integrate_gpw 1 9.0 1.719 1.875 18.986 19.204 fft3d_s 1823 13.4 18.431 18.765 18.444 18.778 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.071 14.071 calculate_wavefunction 91 8.0 2.014 2.041 9.750 9.990 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.579 8.752 9.623 potential_pw2rs 186 10.0 0.033 0.035 8.656 9.164 local_gemm 172 8.0 8.196 9.052 8.196 9.052 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.331 8.635 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.513 7.959 8.273 calc_potential_gpw 182 9.5 0.002 0.002 7.981 8.235 collocate_single_gaussian 91 10.0 0.017 0.021 7.939 8.151 mp2_ri_gpw_compute_en_ener 172 7.0 6.350 6.411 6.350 6.411 mp_sendrecv_dm3 2068 8.0 5.990 6.296 5.990 6.296 mp_sync 37 10.5 3.213 5.497 3.213 5.497 pw_gather_s 912 13.2 4.896 5.370 4.896 5.370 pw_scatter_s 910 13.7 3.942 4.251 3.942 4.251 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.512976, 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.337664E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 588782. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.030 54.064 54.065 qs_mol_dyn_low 1 2.0 0.003 0.003 53.858 53.867 qs_forces 11 3.9 0.002 0.003 53.750 53.750 qs_energies 11 4.9 0.001 0.001 52.217 52.245 scf_env_do_scf 11 5.9 0.000 0.001 45.881 45.882 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.834 43.835 qs_scf_new_mos 108 7.5 0.000 0.001 33.703 34.015 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.703 34.015 dbcsr_multiply_generic 2286 12.5 0.096 0.099 33.386 33.900 ot_scf_mini 108 9.5 0.002 0.002 31.990 32.178 multiply_cannon 2286 13.5 0.180 0.188 26.094 27.830 multiply_cannon_loop 2286 14.5 1.812 1.920 25.460 27.177 velocity_verlet 10 3.0 0.001 0.002 26.136 26.137 ot_mini 108 10.5 0.001 0.001 19.283 19.535 qs_ot_get_derivative 108 11.5 0.001 0.001 16.268 16.465 mp_waitall_1 245248 16.5 8.357 14.395 8.357 14.395 multiply_cannon_metrocomm3 54864 15.5 0.071 0.077 6.008 12.749 multiply_cannon_multrec 54864 15.5 3.651 5.707 7.586 11.061 qs_ot_get_p 119 10.4 0.001 0.001 8.127 8.431 rebuild_ks_matrix 119 8.3 0.000 0.000 7.883 8.048 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.883 8.048 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.924 7.072 mp_sum_l 7287 12.8 5.409 7.044 5.409 7.044 multiply_cannon_sync_h2d 54864 15.5 5.176 6.313 5.176 6.313 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.607 6.058 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.505 5.627 dbcsr_mm_accdrv_process 76910 16.1 1.824 2.878 3.850 5.511 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.322 5.392 init_scf_run 11 5.9 0.000 0.001 4.688 4.688 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.688 4.688 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.486 4.486 sum_up_and_integrate 119 10.3 0.012 0.014 4.453 4.460 integrate_v_rspace 119 11.3 0.002 0.003 4.441 4.449 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.241 4.343 calculate_rho_elec 119 8.7 0.012 0.017 4.241 4.343 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.302 4.302 cp_fm_redistribute_end 50 14.0 2.195 4.279 2.200 4.281 cp_fm_diag_elpa_base 50 14.0 2.076 4.179 2.080 4.187 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.921 3.116 apply_single 119 13.6 0.000 0.000 2.921 3.116 calculate_dm_sparse 119 9.5 0.000 0.001 2.962 3.116 multiply_cannon_metrocomm1 54864 15.5 0.055 0.060 1.737 2.882 rs_pw_transfer 974 11.9 0.011 0.013 2.663 2.795 acc_transpose_blocks 54864 15.5 0.227 0.245 2.229 2.748 ot_diis_step 108 11.5 0.006 0.006 2.724 2.724 jit_kernel_multiply 13 15.8 1.964 2.573 1.964 2.573 calculate_first_density_matrix 1 7.0 0.000 0.000 2.456 2.464 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.377 2.442 density_rs2pw 119 9.7 0.004 0.004 2.163 2.310 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.244 2.246 wfi_extrapolate 11 7.9 0.001 0.001 2.158 2.158 grid_integrate_task_list 119 12.3 2.023 2.116 2.023 2.116 mp_sum_d 4135 12.0 1.471 2.102 1.471 2.102 init_scf_loop 11 6.9 0.000 0.000 2.032 2.032 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.960 2.012 potential_pw2rs 119 12.3 0.004 0.004 1.804 1.813 pw_transfer 1439 11.6 0.052 0.057 1.690 1.758 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.614 1.685 make_m2s 4572 13.5 0.054 0.056 1.560 1.607 make_images 4572 14.5 0.133 0.139 1.478 1.525 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.411 1.446 acc_transpose_blocks_sync 164592 16.5 1.202 1.433 1.202 1.433 mp_alltoall_d11v 2130 13.8 1.277 1.418 1.277 1.418 grid_collocate_task_list 119 9.7 1.354 1.414 1.354 1.414 mp_waitany 12084 13.8 1.222 1.407 1.222 1.407 fft_wrap_pw1pw2_140 487 13.2 0.186 0.202 1.253 1.326 fft3d_ps 1201 14.6 0.372 0.475 1.256 1.323 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.745 1.101 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.065000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.538112E+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 852937. 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 0.010 0.030 40.023 40.024 qs_mol_dyn_low 1 2.0 0.003 0.003 39.817 39.825 qs_forces 11 3.9 0.002 0.003 39.535 39.536 qs_energies 11 4.9 0.001 0.001 37.818 37.821 scf_env_do_scf 11 5.9 0.000 0.001 32.178 32.178 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.557 29.557 dbcsr_multiply_generic 2286 12.5 0.103 0.105 22.473 22.825 qs_scf_new_mos 108 7.5 0.001 0.001 20.476 20.705 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.476 20.705 ot_scf_mini 108 9.5 0.002 0.003 19.564 19.731 multiply_cannon 2286 13.5 0.207 0.217 17.399 18.830 velocity_verlet 10 3.0 0.003 0.008 18.756 18.762 multiply_cannon_loop 2286 14.5 1.185 1.248 16.251 17.744 ot_mini 108 10.5 0.001 0.001 12.081 12.315 mp_waitall_1 200699 16.5 5.534 11.065 5.534 11.065 qs_ot_get_derivative 108 11.5 0.001 0.001 9.726 9.893 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.102 9.842 multiply_cannon_multrec 27432 15.5 1.834 4.057 6.468 9.440 rebuild_ks_matrix 119 8.3 0.000 0.000 7.385 7.525 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.384 7.525 dbcsr_mm_accdrv_process 47894 16.0 3.701 6.009 4.556 6.691 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.515 6.642 qs_ot_get_p 119 10.4 0.001 0.001 4.582 4.813 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.661 4.578 init_scf_run 11 5.9 0.000 0.001 4.456 4.456 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.456 4.456 sum_up_and_integrate 119 10.3 0.024 0.027 4.104 4.113 integrate_v_rspace 119 11.3 0.002 0.003 4.080 4.086 mp_sum_l 7287 12.8 2.060 4.056 2.060 4.056 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.064 4.047 apply_single 119 13.6 0.000 0.000 3.064 4.047 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.753 3.779 calculate_rho_elec 119 8.7 0.021 0.024 3.753 3.778 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.967 2.985 rs_pw_transfer 974 11.9 0.010 0.011 2.454 2.981 calculate_first_density_matrix 1 7.0 0.000 0.000 2.936 2.937 make_m2s 4572 13.5 0.052 0.054 2.556 2.890 make_images 4572 14.5 0.206 0.244 2.467 2.803 init_scf_loop 11 6.9 0.000 0.000 2.602 2.602 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.577 2.577 density_rs2pw 119 9.7 0.004 0.004 2.022 2.559 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.288 2.375 calculate_dm_sparse 119 9.5 0.000 0.001 2.272 2.349 ot_diis_step 108 11.5 0.011 0.011 2.307 2.307 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.267 2.268 multiply_cannon_sync_h2d 27432 15.5 1.716 2.248 1.716 2.248 cp_fm_redistribute_end 50 14.0 1.150 2.244 1.153 2.246 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.218 2.220 acc_transpose_blocks 27432 15.5 0.114 0.119 1.783 2.218 cp_fm_diag_elpa_base 50 14.0 1.062 2.151 1.090 2.194 jit_kernel_multiply 10 16.3 0.797 2.155 0.797 2.155 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.031 2.070 grid_integrate_task_list 119 12.3 1.840 1.932 1.840 1.932 pw_transfer 1439 11.6 0.065 0.069 1.883 1.914 potential_pw2rs 119 12.3 0.006 0.006 1.831 1.839 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.791 1.824 make_images_data 4572 15.5 0.048 0.054 1.218 1.566 prepare_preconditioner 11 7.9 0.000 0.000 1.498 1.524 make_preconditioner 11 8.9 0.000 0.000 1.498 1.524 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.468 1.476 fft_wrap_pw1pw2_140 487 13.2 0.202 0.213 1.436 1.468 wfi_extrapolate 11 7.9 0.001 0.001 1.462 1.462 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.391 1.449 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.075 1.441 grid_collocate_task_list 119 9.7 1.279 1.425 1.279 1.425 fft3d_ps 1201 14.6 0.521 0.581 1.342 1.367 mp_alltoall_d11v 2130 13.8 1.155 1.281 1.155 1.281 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.185 1.232 mp_sum_d 4135 12.0 0.640 1.193 0.640 1.193 acc_transpose_blocks_kernels 27432 16.5 0.188 0.278 0.830 1.143 mp_waitany 5720 13.7 0.507 1.077 0.507 1.077 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.147 0.539 1.059 mp_allgather_i34 2286 14.5 0.570 0.970 0.570 0.970 acc_transpose_blocks_sync 82296 16.5 0.814 0.940 0.814 0.940 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.926 0.939 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.926 0.927 jit_kernel_transpose 5 15.5 0.643 0.868 0.643 0.868 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.024000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=1.542778 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.589312E+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 1582248. 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 0.011 0.030 33.590 33.591 qs_mol_dyn_low 1 2.0 0.003 0.003 33.340 33.388 qs_forces 11 3.9 0.003 0.005 33.087 33.087 qs_energies 11 4.9 0.001 0.001 31.493 31.495 scf_env_do_scf 11 5.9 0.000 0.001 25.877 25.877 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.478 23.478 dbcsr_multiply_generic 2286 12.5 0.097 0.099 17.705 17.782 velocity_verlet 10 3.0 0.002 0.002 15.602 15.609 qs_scf_new_mos 108 7.5 0.001 0.001 15.300 15.316 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.299 15.315 multiply_cannon 2286 13.5 0.193 0.197 14.441 15.217 ot_scf_mini 108 9.5 0.002 0.002 14.548 14.556 multiply_cannon_loop 2286 14.5 0.852 0.878 13.670 14.470 ot_mini 108 10.5 0.001 0.001 8.991 9.001 multiply_cannon_multrec 18288 15.5 1.889 2.898 7.643 7.998 qs_ot_get_derivative 108 11.5 0.001 0.001 7.510 7.518 dbcsr_mm_accdrv_process 38222 16.0 5.606 6.415 5.663 6.478 rebuild_ks_matrix 119 8.3 0.000 0.000 6.371 6.386 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.371 6.385 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.612 5.626 init_scf_run 11 5.9 0.000 0.001 4.452 4.452 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.452 4.452 sum_up_and_integrate 119 10.3 0.031 0.032 3.930 3.939 integrate_v_rspace 119 11.3 0.002 0.003 3.898 3.908 mp_waitall_1 158411 16.6 2.513 3.652 2.513 3.652 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.452 3.459 calculate_rho_elec 119 8.7 0.031 0.032 3.452 3.458 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.804 3.432 qs_ot_get_p 119 10.4 0.001 0.001 3.326 3.343 calculate_first_density_matrix 1 7.0 0.000 0.000 3.214 3.214 rs_pw_transfer 974 11.9 0.009 0.010 2.213 2.446 calculate_dm_sparse 119 9.5 0.000 0.001 2.387 2.397 init_scf_loop 11 6.9 0.000 0.000 2.383 2.384 multiply_cannon_metrocomm3 18288 15.5 0.046 0.047 1.374 2.381 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.026 2.341 apply_single 119 13.6 0.000 0.000 2.026 2.341 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.230 2.235 density_rs2pw 119 9.7 0.004 0.004 1.943 2.199 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.041 2.042 make_m2s 4572 13.5 0.044 0.045 1.808 1.958 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.938 1.938 acc_transpose_blocks 18288 15.5 0.078 0.079 1.828 1.900 pw_transfer 1439 11.6 0.065 0.069 1.887 1.895 grid_integrate_task_list 119 12.3 1.807 1.890 1.807 1.890 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.869 1.876 make_images 4572 14.5 0.193 0.205 1.723 1.871 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.794 1.805 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.731 1.735 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.694 1.704 cp_fm_diag_elpa_base 50 14.0 1.671 1.684 1.693 1.702 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.691 1.696 potential_pw2rs 119 12.3 0.007 0.008 1.683 1.690 prepare_preconditioner 11 7.9 0.000 0.000 1.609 1.612 make_preconditioner 11 8.9 0.000 0.000 1.609 1.612 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.466 1.552 ot_diis_step 108 11.5 0.011 0.011 1.465 1.465 fft_wrap_pw1pw2_140 487 13.2 0.253 0.259 1.448 1.460 mp_sum_l 7287 12.8 1.060 1.431 1.060 1.431 grid_collocate_task_list 119 9.7 1.244 1.389 1.244 1.389 fft3d_ps 1201 14.6 0.529 0.547 1.283 1.294 wfi_extrapolate 11 7.9 0.001 0.001 1.186 1.186 multiply_cannon_sync_h2d 18288 15.5 1.041 1.157 1.041 1.157 acc_transpose_blocks_kernels 18288 16.5 0.217 0.223 0.992 1.000 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.938 0.954 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.946 0.947 make_images_data 4572 15.5 0.047 0.051 0.764 0.926 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.662 0.849 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.828 0.830 acc_transpose_blocks_sync 54864 16.5 0.739 0.811 0.739 0.811 jit_kernel_transpose 5 15.6 0.776 0.783 0.776 0.783 mp_waitany 9880 13.7 0.505 0.752 0.505 0.752 mp_alltoall_d11v 2130 13.8 0.643 0.742 0.643 0.742 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.677 0.739 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.121 0.501 0.733 cp_fm_cholesky_invert 11 10.9 0.678 0.681 0.678 0.681 mp_alltoall_z22v 1201 16.6 0.611 0.681 0.611 0.681 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.591000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.454545, yerr=1.437399 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 557.207552E+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 0.014 0.031 37.330 37.332 qs_mol_dyn_low 1 2.0 0.003 0.003 37.117 37.125 qs_forces 11 3.9 0.003 0.006 37.042 37.043 qs_energies 11 4.9 0.001 0.005 35.307 35.313 scf_env_do_scf 11 5.9 0.001 0.003 29.400 29.402 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.014 26.015 dbcsr_multiply_generic 2286 12.5 0.102 0.105 20.343 20.469 velocity_verlet 10 3.0 0.001 0.001 18.559 18.562 qs_scf_new_mos 108 7.5 0.001 0.001 17.586 17.646 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.585 17.646 multiply_cannon 2286 13.5 0.216 0.226 16.804 17.234 ot_scf_mini 108 9.5 0.002 0.003 16.563 16.616 multiply_cannon_loop 2286 14.5 1.510 1.586 15.881 16.340 ot_mini 108 10.5 0.001 0.001 10.151 10.215 multiply_cannon_multrec 27432 15.5 2.439 3.103 9.562 9.834 qs_ot_get_derivative 108 11.5 0.001 0.001 8.299 8.354 dbcsr_mm_accdrv_process 47916 15.9 6.421 8.109 7.024 8.325 rebuild_ks_matrix 119 8.3 0.000 0.000 6.577 6.622 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.577 6.622 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.826 5.866 init_scf_run 11 5.9 0.000 0.001 4.492 4.493 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.492 4.492 sum_up_and_integrate 119 10.3 0.035 0.038 3.763 3.769 integrate_v_rspace 119 11.3 0.003 0.004 3.728 3.734 qs_ot_get_p 119 10.4 0.001 0.001 3.581 3.656 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.528 3.566 calculate_rho_elec 119 8.7 0.040 0.046 3.528 3.566 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.157 3.477 init_scf_loop 11 6.9 0.000 0.002 3.367 3.367 calculate_first_density_matrix 1 7.0 0.000 0.002 3.108 3.110 acc_transpose_blocks 27432 15.5 0.117 0.121 2.588 2.961 calculate_dm_sparse 119 9.5 0.001 0.002 2.645 2.697 prepare_preconditioner 11 7.9 0.000 0.000 2.513 2.522 make_preconditioner 11 8.9 0.000 0.001 2.513 2.522 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.124 2.450 make_m2s 4572 13.5 0.054 0.056 2.228 2.333 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.283 2.310 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.026 2.226 apply_single 119 13.6 0.000 0.000 2.026 2.226 make_images 4572 14.5 0.272 0.333 2.120 2.223 mp_waitall_1 137007 16.6 1.693 2.220 1.693 2.220 qs_ot_p2m_diag 50 11.0 0.018 0.034 2.192 2.202 rs_pw_transfer 974 11.9 0.009 0.009 1.943 2.128 density_rs2pw 119 9.7 0.004 0.004 1.890 2.078 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.044 2.046 pw_transfer 1439 11.6 0.065 0.069 1.988 2.022 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.896 1.935 grid_integrate_task_list 119 12.3 1.840 1.920 1.840 1.920 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.874 1.888 ot_diis_step 108 11.5 0.012 0.012 1.812 1.812 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.792 1.795 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.748 1.759 fft_wrap_pw1pw2_140 487 13.2 0.289 0.305 1.574 1.618 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.550 1.557 cp_fm_diag_elpa_base 50 14.0 1.516 1.531 1.548 1.555 acc_transpose_blocks_sync 82296 16.5 1.419 1.520 1.419 1.520 potential_pw2rs 119 12.3 0.009 0.009 1.505 1.509 jit_kernel_multiply 6 15.8 0.537 1.436 0.537 1.436 grid_collocate_task_list 119 9.7 1.249 1.366 1.249 1.366 fft3d_ps 1201 14.6 0.555 0.605 1.331 1.358 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.782 1.341 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 1.023 1.333 wfi_extrapolate 11 7.9 0.001 0.001 1.330 1.330 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.278 1.295 mp_sum_l 7287 12.8 0.884 1.207 0.884 1.207 cp_fm_upper_to_full 72 14.2 0.814 1.158 0.814 1.158 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.124 1.125 jit_kernel_transpose 5 15.6 0.754 1.066 0.754 1.066 dbcsr_complete_redistribute 329 12.2 0.125 0.153 0.764 1.040 make_images_data 4572 15.5 0.047 0.051 0.818 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.799 0.875 mp_alltoall_d11v 2130 13.8 0.713 0.868 0.713 0.868 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.687 0.860 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.841 0.845 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.561 0.831 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.332000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.454545, yerr=3.846217 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 620.216320E+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 0.011 0.026 29.934 29.934 qs_mol_dyn_low 1 2.0 0.003 0.003 29.495 29.567 qs_forces 11 3.9 0.002 0.002 29.432 29.433 qs_energies 11 4.9 0.001 0.001 27.705 27.707 scf_env_do_scf 11 5.9 0.000 0.001 21.973 21.973 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.545 19.546 velocity_verlet 10 3.0 0.002 0.002 14.707 14.710 dbcsr_multiply_generic 2286 12.5 0.094 0.099 13.866 13.940 multiply_cannon 2286 13.5 0.224 0.236 11.334 11.869 qs_scf_new_mos 108 7.5 0.001 0.001 11.648 11.677 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.647 11.676 ot_scf_mini 108 9.5 0.002 0.002 10.946 10.969 multiply_cannon_loop 2286 14.5 0.642 0.658 10.421 10.577 multiply_cannon_multrec 9144 15.5 1.654 1.832 6.594 6.828 ot_mini 108 10.5 0.001 0.001 6.213 6.241 rebuild_ks_matrix 119 8.3 0.000 0.000 5.933 5.956 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.933 5.955 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.272 5.291 dbcsr_mm_accdrv_process 12550 15.8 4.065 4.933 4.832 4.977 qs_ot_get_derivative 108 11.5 0.001 0.001 4.935 4.959 init_scf_run 11 5.9 0.000 0.001 4.305 4.305 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.304 4.304 sum_up_and_integrate 119 10.3 0.037 0.041 3.614 3.620 integrate_v_rspace 119 11.3 0.003 0.003 3.577 3.584 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.483 3.490 calculate_rho_elec 119 8.7 0.060 0.061 3.483 3.490 calculate_first_density_matrix 1 7.0 0.000 0.000 3.171 3.172 qs_ot_get_p 119 10.4 0.001 0.001 2.871 2.905 init_scf_loop 11 6.9 0.000 0.000 2.409 2.410 calculate_dm_sparse 119 9.5 0.000 0.000 2.328 2.344 mp_waitall_1 115863 16.7 1.358 2.018 1.358 2.018 pw_transfer 1439 11.6 0.065 0.068 1.995 2.005 grid_integrate_task_list 119 12.3 1.846 1.951 1.846 1.951 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.941 1.942 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.925 1.927 density_rs2pw 119 9.7 0.004 0.004 1.779 1.925 make_m2s 4572 13.5 0.034 0.035 1.762 1.924 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.902 1.915 make_images 4572 14.5 0.269 0.299 1.673 1.834 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.789 1.801 jit_kernel_multiply 8 15.5 0.727 1.739 0.727 1.739 rs_pw_transfer 974 11.9 0.008 0.008 1.609 1.738 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.721 1.725 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.684 1.703 acc_transpose_blocks 9144 15.5 0.042 0.044 1.668 1.700 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.686 1.687 prepare_preconditioner 11 7.9 0.000 0.000 1.674 1.678 make_preconditioner 11 8.9 0.000 0.000 1.674 1.678 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.565 1.590 fft_wrap_pw1pw2_140 487 13.2 0.364 0.375 1.576 1.589 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.421 1.429 cp_fm_diag_elpa_base 50 14.0 1.395 1.411 1.420 1.428 grid_collocate_task_list 119 9.7 1.298 1.413 1.298 1.413 potential_pw2rs 119 12.3 0.010 0.011 1.343 1.345 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.307 1.320 ot_diis_step 108 11.5 0.013 0.013 1.267 1.267 fft3d_ps 1201 14.6 0.558 0.573 1.236 1.246 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.207 1.246 apply_single 119 13.6 0.000 0.000 1.206 1.245 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.219 1.220 wfi_extrapolate 11 7.9 0.001 0.001 1.081 1.081 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.743 0.975 make_images_data 4572 15.5 0.042 0.046 0.757 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.873 0.928 mp_alltoall_d11v 2130 13.8 0.757 0.927 0.757 0.927 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.890 0.893 cp_fm_cholesky_invert 11 10.9 0.830 0.833 0.830 0.833 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.803 0.810 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.781 0.784 jit_kernel_transpose 5 15.6 0.773 0.776 0.773 0.776 acc_transpose_blocks_sync 27432 16.5 0.720 0.750 0.720 0.750 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.667 0.718 mp_allgather_i34 2286 14.5 0.230 0.660 0.230 0.660 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.369 0.642 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.288 0.639 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.934000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=588.909091, yerr=4.187743 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 755.834880E+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 0.024 0.043 43.768 43.769 qs_mol_dyn_low 1 2.0 0.003 0.003 43.196 43.539 qs_forces 11 3.9 0.002 0.003 43.080 43.082 qs_energies 11 4.9 0.001 0.001 41.068 41.073 scf_env_do_scf 11 5.9 0.001 0.001 34.738 34.738 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.996 26.998 velocity_verlet 10 3.0 0.002 0.004 24.002 24.007 dbcsr_multiply_generic 2286 12.5 0.105 0.108 19.548 19.697 qs_scf_new_mos 108 7.5 0.001 0.001 17.236 17.337 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.236 17.337 multiply_cannon 2286 13.5 0.297 0.300 15.421 16.440 ot_scf_mini 108 9.5 0.002 0.002 16.080 16.183 multiply_cannon_loop 2286 14.5 0.852 0.868 14.178 15.244 ot_mini 108 10.5 0.001 0.001 9.902 10.021 multiply_cannon_multrec 9144 15.5 3.414 4.802 8.951 9.089 qs_ot_get_derivative 108 11.5 0.001 0.001 7.860 7.962 init_scf_loop 11 6.9 0.000 0.000 7.715 7.718 rebuild_ks_matrix 119 8.3 0.000 0.001 7.311 7.457 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.310 7.457 dbcsr_mm_accdrv_process 12550 15.8 4.576 6.424 5.406 6.766 prepare_preconditioner 11 7.9 0.000 0.000 6.744 6.758 make_preconditioner 11 8.9 0.000 0.000 6.744 6.758 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.581 6.714 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.324 6.640 cp_fm_upper_to_full 72 14.2 3.202 4.567 3.202 4.567 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.252 4.256 calculate_rho_elec 119 8.7 0.118 0.121 4.252 4.255 init_scf_run 11 5.9 0.000 0.002 4.253 4.253 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.253 4.253 sum_up_and_integrate 119 10.3 0.064 0.066 4.008 4.015 integrate_v_rspace 119 11.3 0.003 0.004 3.944 3.950 mp_waitall_1 94719 16.7 2.328 3.603 2.328 3.603 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.909 3.444 qs_ot_get_p 119 10.4 0.001 0.001 3.276 3.419 dbcsr_complete_redistribute 329 12.2 0.325 0.333 1.970 2.822 calculate_first_density_matrix 1 7.0 0.000 0.000 2.796 2.798 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.321 2.751 apply_single 119 13.6 0.000 0.000 2.320 2.751 pw_transfer 1439 11.6 0.069 0.069 2.625 2.630 make_m2s 4572 13.5 0.037 0.038 2.458 2.607 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.684 2.537 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.527 2.532 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.524 2.525 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.360 2.492 make_images 4572 14.5 0.354 0.386 2.338 2.486 mp_alltoall_i22 627 13.8 1.486 2.300 1.486 2.300 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.415 2.262 calculate_dm_sparse 119 9.5 0.000 0.000 2.227 2.243 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.146 2.201 density_rs2pw 119 9.7 0.004 0.004 2.129 2.154 fft_wrap_pw1pw2_140 487 13.2 0.615 0.619 2.145 2.151 grid_integrate_task_list 119 12.3 2.100 2.128 2.100 2.128 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.015 2.067 ot_diis_step 108 11.5 0.014 0.015 2.016 2.016 acc_transpose_blocks 9144 15.5 0.044 0.045 1.985 2.013 mp_sum_l 7287 12.8 1.116 2.009 1.116 2.009 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.932 1.934 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.798 1.801 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.586 1.587 grid_collocate_task_list 119 9.7 1.537 1.563 1.537 1.563 fft3d_ps 1201 14.6 0.594 0.607 1.546 1.550 rs_pw_transfer 974 11.9 0.009 0.009 1.443 1.470 cp_fm_cholesky_invert 11 10.9 1.398 1.401 1.398 1.401 wfi_extrapolate 11 7.9 0.001 0.001 1.391 1.391 potential_pw2rs 119 12.3 0.014 0.014 1.346 1.348 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.292 1.313 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.306 1.306 cp_fm_diag_elpa_base 50 14.0 1.161 1.213 1.305 1.305 jit_kernel_multiply 6 15.8 0.801 1.283 0.801 1.283 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.234 1.239 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.031 1.215 make_images_data 4572 15.5 0.046 0.048 0.968 1.158 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.126 1.145 mp_alltoall_d11v 2130 13.8 1.069 1.119 1.069 1.119 acc_transpose_blocks_sync 27432 16.5 1.084 1.115 1.084 1.115 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.993 1.028 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.939 0.953 qs_create_task_list 11 7.9 0.009 0.011 0.939 0.950 generate_qs_task_list 11 8.9 0.368 0.387 0.929 0.943 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.769000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=708.727273, yerr=15.690709 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.956608E+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 309517. 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 0.011 0.028 82.608 82.609 qs_mol_dyn_low 1 2.0 0.003 0.003 82.290 82.304 qs_forces 11 3.9 0.003 0.003 81.966 81.967 qs_energies 11 4.9 0.001 0.001 79.077 79.099 scf_env_do_scf 11 5.9 0.000 0.001 69.306 69.308 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.745 63.745 dbcsr_multiply_generic 2055 12.4 0.114 0.122 50.906 51.354 qs_scf_new_mos 99 7.5 0.000 0.001 46.440 46.583 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.440 46.582 ot_scf_mini 99 9.5 0.002 0.002 44.048 44.131 multiply_cannon 2055 13.4 0.179 0.184 42.729 43.574 velocity_verlet 10 3.0 0.001 0.002 43.016 43.019 multiply_cannon_loop 2055 14.4 1.787 1.834 41.764 42.690 ot_mini 99 10.5 0.001 0.001 25.999 26.109 qs_ot_get_derivative 99 11.5 0.001 0.001 19.163 19.258 multiply_cannon_multrec 49320 15.4 11.475 12.091 17.699 18.505 rebuild_ks_matrix 110 8.3 0.000 0.000 14.573 14.723 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.573 14.723 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.748 12.875 mp_waitall_1 220248 16.4 10.499 11.433 10.499 11.433 multiply_cannon_sync_h2d 49320 15.4 9.694 10.373 9.694 10.373 qs_ot_get_p 110 10.4 0.004 0.014 9.577 9.740 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.262 7.934 apply_single 110 13.6 0.000 0.001 7.262 7.934 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.244 7.770 multiply_cannon_metrocomm3 49320 15.4 0.082 0.086 6.318 7.506 init_scf_run 11 5.9 0.000 0.003 7.200 7.200 scf_env_initial_rho_setup 11 6.9 0.002 0.003 7.199 7.200 sum_up_and_integrate 110 10.3 0.036 0.042 7.054 7.070 integrate_v_rspace 110 11.3 0.003 0.003 7.018 7.042 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.585 6.722 calculate_rho_elec 110 8.6 0.021 0.026 6.585 6.721 ot_diis_step 99 11.5 0.006 0.006 6.647 6.647 dbcsr_mm_accdrv_process 87628 16.1 3.025 3.109 6.093 6.477 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.443 6.461 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.624 5.624 init_scf_loop 11 6.9 0.000 0.000 5.535 5.536 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.250 5.300 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.065 5.090 cp_fm_diag_elpa_base 48 14.0 5.053 5.078 5.064 5.089 mp_sum_l 6594 12.7 3.884 4.672 3.884 4.672 rs_pw_transfer 902 11.9 0.011 0.012 3.674 4.507 wfi_extrapolate 11 7.9 0.001 0.001 4.054 4.054 density_rs2pw 110 9.6 0.004 0.005 3.334 4.002 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.997 4.001 make_m2s 4110 13.4 0.061 0.066 3.821 3.943 calculate_dm_sparse 110 9.5 0.001 0.001 3.759 3.853 make_images 4110 14.4 0.176 0.189 3.726 3.849 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.629 3.698 multiply_cannon_metrocomm1 49320 15.4 0.064 0.067 2.388 3.499 grid_integrate_task_list 110 12.3 3.243 3.436 3.243 3.436 prepare_preconditioner 11 7.9 0.000 0.000 3.280 3.301 make_preconditioner 11 8.9 0.000 0.000 3.280 3.301 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.152 3.209 pw_transfer 1331 11.6 0.055 0.063 3.092 3.169 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.056 3.101 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.004 3.083 calculate_first_density_matrix 1 7.0 0.000 0.000 3.033 3.047 jit_kernel_multiply 13 15.9 2.792 2.957 2.792 2.957 fft_wrap_pw1pw2_140 451 13.1 0.456 0.503 2.572 2.659 acc_transpose_blocks 49320 15.4 0.211 0.220 2.581 2.656 mp_waitany 14300 13.8 1.857 2.633 1.857 2.633 potential_pw2rs 110 12.3 0.006 0.007 2.578 2.600 mp_alltoall_d11v 2046 13.8 2.040 2.475 2.040 2.475 grid_collocate_task_list 110 9.6 2.150 2.374 2.150 2.374 fft3d_ps 1111 14.6 0.795 0.884 2.194 2.249 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.955 1.978 qs_energies_init_hamiltonians 11 5.9 0.010 0.025 1.957 1.958 make_images_data 4110 15.4 0.044 0.048 1.750 1.872 mp_sum_d 3889 11.9 1.305 1.818 1.305 1.818 rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.188 0.984 1.807 hybrid_alltoall_any 4261 16.3 0.084 0.485 1.512 1.791 cp_fm_cholesky_invert 11 10.9 1.778 1.782 1.778 1.782 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.648 1.682 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.609000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.636364, yerr=3.141300 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 591.323136E+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 2987312. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 70.174 70.175 qs_mol_dyn_low 1 2.0 0.003 0.003 69.940 69.951 qs_forces 11 3.9 0.004 0.008 69.595 69.597 qs_energies 11 4.9 0.001 0.002 66.233 66.237 scf_env_do_scf 11 5.9 0.000 0.001 57.102 57.106 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.526 49.526 dbcsr_multiply_generic 2055 12.4 0.138 0.187 38.645 38.807 velocity_verlet 10 3.0 0.001 0.002 36.486 36.493 qs_scf_new_mos 99 7.5 0.001 0.001 33.250 33.361 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.249 33.360 multiply_cannon 2055 13.4 0.223 0.242 32.078 33.344 ot_scf_mini 99 9.5 0.003 0.003 31.584 31.697 multiply_cannon_loop 2055 14.4 1.155 1.179 30.536 31.440 ot_mini 99 10.5 0.001 0.001 18.619 18.736 multiply_cannon_multrec 24660 15.4 7.006 8.563 14.123 15.870 rebuild_ks_matrix 110 8.3 0.000 0.000 13.750 13.832 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.750 13.832 qs_ot_get_derivative 99 11.5 0.001 0.001 12.871 12.988 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.080 12.153 mp_waitall_1 176588 16.5 7.813 10.901 7.813 10.901 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.370 8.220 multiply_cannon_sync_h2d 24660 15.4 6.340 7.559 6.340 7.559 init_scf_loop 11 6.9 0.000 0.000 7.541 7.542 dbcsr_mm_accdrv_process 52282 16.1 5.441 6.454 6.948 7.289 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.419 7.102 apply_single 110 13.6 0.000 0.001 6.418 7.101 init_scf_run 11 5.9 0.000 0.001 6.760 6.760 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.759 6.760 sum_up_and_integrate 110 10.3 0.052 0.059 6.610 6.625 integrate_v_rspace 110 11.3 0.003 0.004 6.558 6.573 qs_ot_get_p 110 10.4 0.001 0.001 6.349 6.481 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.178 6.193 calculate_rho_elec 110 8.6 0.040 0.048 6.177 6.193 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.018 5.748 ot_diis_step 99 11.5 0.010 0.010 5.700 5.700 prepare_preconditioner 11 7.9 0.000 0.000 5.521 5.544 make_preconditioner 11 8.9 0.000 0.000 5.521 5.544 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.104 5.262 make_m2s 4110 13.4 0.057 0.060 4.189 4.640 make_images 4110 14.4 0.408 0.464 4.079 4.527 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.476 4.497 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.017 4.018 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.884 3.886 density_rs2pw 110 9.6 0.004 0.005 3.267 3.846 pw_transfer 1331 11.6 0.066 0.075 3.613 3.746 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.506 3.641 rs_pw_transfer 902 11.9 0.012 0.013 2.921 3.526 wfi_extrapolate 11 7.9 0.001 0.001 3.511 3.511 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.461 3.499 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.459 3.475 cp_fm_diag_elpa_base 48 14.0 3.413 3.428 3.456 3.472 grid_integrate_task_list 110 12.3 3.164 3.361 3.164 3.361 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.247 3.311 fft_wrap_pw1pw2_140 451 13.1 0.520 0.532 3.014 3.153 calculate_first_density_matrix 1 7.0 0.001 0.005 3.150 3.153 calculate_dm_sparse 110 9.5 0.001 0.001 3.006 3.037 hybrid_alltoall_any 4261 16.3 0.106 0.456 2.019 2.770 make_images_data 4110 15.4 0.049 0.054 2.249 2.718 fft3d_ps 1111 14.6 1.108 1.331 2.480 2.635 grid_collocate_task_list 110 9.6 2.099 2.531 2.099 2.531 cp_fm_cholesky_invert 11 10.9 2.514 2.520 2.514 2.520 potential_pw2rs 110 12.3 0.008 0.009 2.382 2.390 acc_transpose_blocks 24660 15.4 0.116 0.120 2.054 2.329 mp_sum_l 6594 12.7 1.723 2.255 1.723 2.255 jit_kernel_multiply 11 16.3 1.144 2.196 1.144 2.196 mp_alltoall_d11v 2046 13.8 1.749 2.043 1.749 2.043 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.955 1.976 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.863 1.864 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.826 1.837 mp_waitany 10164 13.8 1.223 1.816 1.223 1.816 multiply_cannon_metrocomm4 22605 15.4 0.080 0.083 0.782 1.598 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.574 1.588 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.216 0.966 1.578 mp_allgather_i34 2055 14.4 0.542 1.538 0.542 1.538 dbcsr_complete_redistribute 325 12.2 0.293 0.391 1.253 1.522 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.385 1.489 mp_irecv_dv 57340 16.2 0.652 1.480 0.652 1.480 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.175000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.454545, yerr=6.513812 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 665.767936E+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 0.082 0.114 61.371 61.373 qs_mol_dyn_low 1 2.0 0.003 0.003 60.640 60.822 qs_forces 11 3.9 0.003 0.008 60.568 60.569 qs_energies 11 4.9 0.004 0.025 57.350 57.354 scf_env_do_scf 11 5.9 0.001 0.001 48.806 48.809 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.360 40.360 velocity_verlet 10 3.0 0.001 0.002 32.495 32.496 dbcsr_multiply_generic 2055 12.4 0.110 0.116 29.455 29.713 qs_scf_new_mos 99 7.5 0.001 0.001 25.299 25.398 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.298 25.397 multiply_cannon 2055 13.4 0.212 0.221 23.269 24.526 ot_scf_mini 99 9.5 0.002 0.004 24.061 24.174 multiply_cannon_loop 2055 14.4 0.808 0.827 22.117 23.202 ot_mini 99 10.5 0.001 0.001 13.899 14.011 rebuild_ks_matrix 110 8.3 0.000 0.000 12.401 12.544 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.400 12.544 multiply_cannon_multrec 16440 15.4 3.723 4.929 10.452 11.612 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.938 11.068 mp_waitall_1 139946 16.5 6.994 10.121 6.994 10.121 qs_ot_get_derivative 99 11.5 0.001 0.001 9.513 9.628 init_scf_loop 11 6.9 0.007 0.053 8.413 8.415 multiply_cannon_metrocomm3 16440 15.4 0.045 0.048 4.370 7.139 dbcsr_mm_accdrv_process 34862 16.1 5.852 6.164 6.576 6.719 prepare_preconditioner 11 7.9 0.000 0.000 6.567 6.587 make_preconditioner 11 8.9 0.000 0.001 6.566 6.587 sum_up_and_integrate 110 10.3 0.059 0.060 6.547 6.562 integrate_v_rspace 110 11.3 0.003 0.005 6.487 6.503 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.897 6.262 init_scf_run 11 5.9 0.001 0.010 6.093 6.093 scf_env_initial_rho_setup 11 6.9 0.006 0.009 6.093 6.093 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.005 6.018 calculate_rho_elec 110 8.6 0.059 0.059 6.004 6.018 qs_ot_get_p 110 10.4 0.001 0.001 5.335 5.474 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.909 5.325 apply_single 110 13.6 0.000 0.000 4.909 5.324 make_m2s 4110 13.4 0.050 0.052 4.133 4.510 make_images 4110 14.4 0.399 0.522 4.018 4.394 ot_diis_step 99 11.5 0.011 0.011 4.357 4.357 density_rs2pw 110 9.6 0.004 0.005 3.073 4.340 rs_pw_transfer 902 11.9 0.010 0.011 2.691 3.936 multiply_cannon_sync_h2d 16440 15.4 3.264 3.924 3.264 3.924 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.231 3.864 qs_ot_p2m_diag 48 11.0 0.042 0.047 3.744 3.748 pw_transfer 1331 11.6 0.065 0.073 3.632 3.642 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.526 3.537 grid_integrate_task_list 110 12.3 3.202 3.398 3.202 3.398 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.379 3.380 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.079 3.081 fft_wrap_pw1pw2_140 451 13.1 0.638 0.646 3.060 3.072 calculate_first_density_matrix 1 7.0 0.002 0.012 3.032 3.039 wfi_extrapolate 11 7.9 0.001 0.001 2.964 2.964 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.850 2.861 cp_fm_diag_elpa_base 48 14.0 2.785 2.817 2.849 2.859 calculate_dm_sparse 110 9.5 0.001 0.002 2.816 2.846 make_images_data 4110 15.4 0.045 0.050 2.330 2.813 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.750 2.808 hybrid_alltoall_any 4261 16.3 0.109 0.383 2.106 2.763 cp_fm_cholesky_invert 11 10.9 2.564 2.570 2.564 2.570 mp_waitany 17072 13.8 1.229 2.543 1.229 2.543 grid_collocate_task_list 110 9.6 2.123 2.522 2.123 2.522 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.399 2.470 fft3d_ps 1111 14.6 1.090 1.103 2.349 2.359 multiply_cannon_metrocomm4 14385 15.4 0.047 0.050 0.870 2.350 potential_pw2rs 110 12.3 0.011 0.011 2.264 2.272 mp_irecv_dv 48980 15.7 0.796 2.219 0.796 2.219 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.181 0.949 2.187 mp_alltoall_d11v 2046 13.8 1.697 2.086 1.697 2.086 mp_sum_l 6594 12.7 1.445 2.068 1.445 2.068 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.013 2.014 dbcsr_complete_redistribute 325 12.2 0.326 0.371 1.417 1.874 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.763 1.778 cp_fm_upper_to_full 70 14.2 1.373 1.766 1.373 1.766 acc_transpose_blocks 16440 15.4 0.078 0.080 1.615 1.729 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.698 1.711 mp_allgather_i34 2055 14.4 0.467 1.568 0.467 1.568 cp_fm_cholesky_decompose 22 10.9 1.529 1.545 1.529 1.545 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.373 1.477 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.973 1.418 rs_gather_matrices 110 12.3 0.233 0.259 0.942 1.293 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.263 1.270 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.373000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=629.363636, yerr=9.078173 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 742.244352E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.051 67.139 67.139 qs_mol_dyn_low 1 2.0 0.003 0.004 66.631 66.684 qs_forces 11 3.9 0.003 0.003 66.563 66.564 qs_energies 11 4.9 0.016 0.064 63.121 63.124 scf_env_do_scf 11 5.9 0.008 0.029 54.139 54.143 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 42.178 42.186 velocity_verlet 10 3.0 0.001 0.002 37.413 37.415 dbcsr_multiply_generic 2055 12.4 0.117 0.122 31.053 31.243 qs_scf_new_mos 99 7.5 0.001 0.001 27.131 27.241 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.130 27.240 ot_scf_mini 99 9.5 0.003 0.003 25.453 25.560 multiply_cannon 2055 13.4 0.283 0.618 23.979 25.251 multiply_cannon_loop 2055 14.4 1.398 1.528 22.592 23.263 ot_mini 99 10.5 0.001 0.001 14.659 14.794 multiply_cannon_multrec 24660 15.4 4.108 6.652 13.206 14.429 rebuild_ks_matrix 110 8.3 0.000 0.000 12.229 12.349 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.229 12.349 init_scf_loop 11 6.9 0.082 0.353 11.913 11.915 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.775 10.880 qs_ot_get_derivative 99 11.5 0.001 0.001 10.479 10.592 dbcsr_mm_accdrv_process 52304 16.0 7.840 9.206 8.943 9.862 prepare_preconditioner 11 7.9 0.000 0.000 9.788 9.802 make_preconditioner 11 8.9 0.001 0.004 9.787 9.802 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.002 9.475 sum_up_and_integrate 110 10.3 0.067 0.070 6.521 6.535 integrate_v_rspace 110 11.3 0.003 0.003 6.453 6.468 mp_waitall_1 121746 16.5 4.452 6.217 4.452 6.217 init_scf_run 11 5.9 0.000 0.001 6.165 6.166 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.165 6.166 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.143 6.155 calculate_rho_elec 110 8.6 0.078 0.082 6.142 6.155 qs_ot_get_p 110 10.4 0.001 0.001 5.699 5.836 make_m2s 4110 13.4 0.059 0.060 5.439 5.731 make_images 4110 14.4 0.577 0.696 5.298 5.585 cp_fm_upper_to_full 70 14.2 3.339 4.857 3.339 4.857 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.051 4.160 apply_single 110 13.6 0.000 0.000 4.051 4.160 ot_diis_step 99 11.5 0.011 0.011 4.142 4.143 dbcsr_complete_redistribute 325 12.2 0.424 0.462 2.873 4.083 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.847 3.862 pw_transfer 1331 11.6 0.065 0.075 3.752 3.784 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.646 3.681 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.508 3.564 density_rs2pw 110 9.6 0.004 0.004 3.032 3.550 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.346 3.546 grid_integrate_task_list 110 12.3 3.271 3.460 3.271 3.460 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.533 3.423 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.293 3.351 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.295 3.296 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.240 3.242 calculate_dm_sparse 110 9.5 0.001 0.001 3.173 3.206 mp_alltoall_i22 605 13.7 1.936 3.203 1.936 3.203 fft_wrap_pw1pw2_140 451 13.1 0.668 0.695 3.138 3.177 calculate_first_density_matrix 1 7.0 0.000 0.001 3.076 3.081 make_images_data 4110 15.4 0.048 0.052 2.685 2.995 wfi_extrapolate 11 7.9 0.001 0.001 2.982 2.982 hybrid_alltoall_any 4261 16.3 0.123 0.461 2.273 2.947 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.889 2.934 rs_pw_transfer 902 11.9 0.010 0.010 2.367 2.898 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.776 2.894 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.775 2.784 cp_fm_diag_elpa_base 48 14.0 2.627 2.689 2.772 2.783 cp_fm_cholesky_invert 11 10.9 2.596 2.604 2.596 2.604 multiply_cannon_sync_h2d 24660 15.4 2.382 2.558 2.382 2.558 acc_transpose_blocks 24660 15.4 0.109 0.112 2.424 2.526 grid_collocate_task_list 110 9.6 2.223 2.476 2.223 2.476 fft3d_ps 1111 14.6 1.086 1.114 2.409 2.432 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.274 2.275 potential_pw2rs 110 12.3 0.012 0.013 2.142 2.149 mp_alltoall_d11v 2046 13.8 1.735 2.084 1.735 2.084 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.776 1.812 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.738 1.759 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.695 1.708 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.707 cp_fm_cholesky_decompose 22 10.9 1.643 1.705 1.643 1.705 multiply_cannon_metrocomm4 20550 15.4 0.061 0.063 0.856 1.573 mp_waitany 13376 13.8 1.060 1.566 1.060 1.566 mp_sum_l 6594 12.7 0.964 1.522 0.964 1.522 mp_irecv_dv 62702 16.1 0.752 1.491 0.752 1.491 jit_kernel_multiply 8 15.7 0.760 1.491 0.760 1.491 mp_allgather_i34 2055 14.4 0.429 1.463 0.429 1.463 acc_transpose_blocks_sync 73980 16.4 1.371 1.462 1.371 1.462 rs_pw_transfer_RS2PW_140 121 11.5 0.170 0.176 0.826 1.358 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.139000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=698.181818, yerr=11.296163 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 851.296256E+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 0.013 0.030 55.752 55.752 qs_mol_dyn_low 1 2.0 0.003 0.003 55.280 55.513 qs_forces 11 3.9 0.003 0.003 55.199 55.200 qs_energies 11 4.9 0.001 0.001 51.506 51.510 scf_env_do_scf 11 5.9 0.000 0.001 43.008 43.009 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.333 35.334 velocity_verlet 10 3.0 0.003 0.003 31.261 31.264 dbcsr_multiply_generic 2055 12.4 0.113 0.118 23.326 23.462 qs_scf_new_mos 99 7.5 0.001 0.001 20.273 20.328 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.273 20.327 multiply_cannon 2055 13.4 0.237 0.247 17.825 19.233 ot_scf_mini 99 9.5 0.002 0.002 19.029 19.050 multiply_cannon_loop 2055 14.4 0.601 0.638 16.569 16.908 rebuild_ks_matrix 110 8.3 0.000 0.000 11.925 11.943 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.924 11.942 ot_mini 99 10.5 0.001 0.001 10.625 10.640 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.578 10.596 multiply_cannon_multrec 8220 15.4 3.192 4.322 7.580 8.521 init_scf_loop 11 6.9 0.000 0.000 7.629 7.630 mp_waitall_1 103326 16.6 5.795 7.332 5.795 7.332 qs_ot_get_derivative 99 11.5 0.001 0.001 6.952 6.973 sum_up_and_integrate 110 10.3 0.079 0.080 6.526 6.536 integrate_v_rspace 110 11.3 0.003 0.003 6.447 6.458 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.313 6.328 calculate_rho_elec 110 8.6 0.114 0.114 6.312 6.328 prepare_preconditioner 11 7.9 0.000 0.000 5.954 5.957 make_preconditioner 11 8.9 0.000 0.000 5.954 5.957 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.535 5.608 init_scf_run 11 5.9 0.000 0.002 5.335 5.335 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.335 5.335 dbcsr_mm_accdrv_process 17442 15.9 3.091 4.100 4.249 5.163 qs_ot_get_p 110 10.4 0.001 0.001 4.470 4.480 make_m2s 4110 13.4 0.038 0.040 4.181 4.473 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.016 4.410 make_images 4110 14.4 0.651 0.713 4.051 4.344 pw_transfer 1331 11.6 0.066 0.072 3.914 3.923 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.807 3.820 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.731 3.788 apply_single 110 13.6 0.000 0.000 3.731 3.788 ot_diis_step 99 11.5 0.012 0.012 3.652 3.652 grid_integrate_task_list 110 12.3 3.369 3.558 3.369 3.558 density_rs2pw 110 9.6 0.004 0.004 3.017 3.394 fft_wrap_pw1pw2_140 451 13.1 0.833 0.845 3.299 3.312 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.158 3.161 cp_fm_cholesky_invert 11 10.9 2.834 2.837 2.834 2.837 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.824 2.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.733 2.734 hybrid_alltoall_any 4261 16.3 0.200 0.850 2.203 2.724 wfi_extrapolate 11 7.9 0.001 0.001 2.704 2.704 qs_energies_init_hamiltonians 11 5.9 0.008 0.011 2.697 2.698 make_images_data 4110 15.4 0.040 0.047 2.240 2.625 grid_collocate_task_list 110 9.6 2.314 2.572 2.314 2.572 rs_pw_transfer 902 11.9 0.010 0.010 2.170 2.571 calculate_dm_sparse 110 9.5 0.001 0.001 2.507 2.547 calculate_first_density_matrix 1 7.0 0.000 0.000 2.528 2.530 multiply_cannon_sync_h2d 8220 15.4 2.392 2.465 2.392 2.465 fft3d_ps 1111 14.6 1.135 1.149 2.353 2.368 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.354 2.366 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.336 2.343 cp_fm_diag_elpa_base 48 14.0 2.281 2.302 2.334 2.342 potential_pw2rs 110 12.3 0.015 0.015 2.057 2.060 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.972 2.010 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.786 1.991 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.865 1.878 mp_alltoall_d11v 2046 13.8 1.616 1.837 1.616 1.837 cp_fm_cholesky_decompose 22 10.9 1.680 1.695 1.680 1.695 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.673 1.676 acc_transpose_blocks 8220 15.4 0.039 0.040 1.581 1.640 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.511 1.633 dbcsr_complete_redistribute 325 12.2 0.591 0.614 1.449 1.548 mp_allgather_i34 2055 14.4 0.431 1.520 0.431 1.520 mp_waitany 9240 13.8 1.068 1.491 1.068 1.491 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.467 1.480 qs_create_task_list 11 7.9 0.019 0.024 1.229 1.336 generate_qs_task_list 11 8.9 0.374 0.441 1.210 1.318 rs_pw_transfer_RS2PW_140 121 11.5 0.163 0.167 0.802 1.206 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.124 1.146 rs_gather_matrices 110 12.3 0.327 0.370 0.933 1.146 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.719 1.117 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.752000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=802.636364, yerr=11.323931 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 1.367917E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.033 89.723 89.724 qs_mol_dyn_low 1 2.0 0.003 0.003 89.344 89.370 qs_forces 11 3.9 0.003 0.003 89.274 89.275 qs_energies 11 4.9 0.001 0.001 85.084 85.086 scf_env_do_scf 11 5.9 0.000 0.001 72.863 72.864 velocity_verlet 10 3.0 0.002 0.002 55.836 55.843 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 44.751 44.752 dbcsr_multiply_generic 2055 12.4 0.161 0.167 31.235 31.327 init_scf_loop 11 6.9 0.000 0.000 28.041 28.043 qs_scf_new_mos 99 7.5 0.001 0.001 26.602 26.637 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.601 26.636 prepare_preconditioner 11 7.9 0.000 0.000 26.014 26.021 make_preconditioner 11 8.9 0.000 0.000 26.014 26.021 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.309 25.488 multiply_cannon 2055 13.4 0.335 0.361 24.229 25.011 ot_scf_mini 99 9.5 0.002 0.002 24.805 24.831 multiply_cannon_loop 2055 14.4 0.838 0.858 22.462 22.732 cp_fm_upper_to_full 70 14.2 12.720 18.143 12.720 18.143 ot_mini 99 10.5 0.001 0.001 14.104 14.132 rebuild_ks_matrix 110 8.3 0.000 0.001 14.076 14.110 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.076 14.110 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.728 12.758 multiply_cannon_multrec 8220 15.4 4.189 4.329 10.785 10.882 dbcsr_complete_redistribute 325 12.2 1.382 1.407 7.622 10.728 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.601 9.706 qs_ot_get_derivative 99 11.5 0.001 0.001 9.550 9.576 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.688 8.768 mp_alltoall_i22 605 13.7 5.303 8.387 5.303 8.387 mp_waitall_1 84994 16.7 7.346 8.139 7.346 8.139 init_scf_run 11 5.9 0.000 0.001 7.924 7.924 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.924 7.924 qs_rho_update_rho_low 110 7.6 0.000 0.001 7.660 7.699 calculate_rho_elec 110 8.6 0.224 0.224 7.660 7.699 sum_up_and_integrate 110 10.3 0.150 0.152 7.269 7.282 integrate_v_rspace 110 11.3 0.004 0.004 7.118 7.131 dbcsr_mm_accdrv_process 11614 15.7 3.843 4.116 6.450 6.650 make_m2s 4110 13.4 0.043 0.043 5.281 5.768 make_images 4110 14.4 0.888 0.947 5.092 5.578 qs_ot_get_p 110 10.4 0.001 0.001 5.446 5.478 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.704 5.173 apply_single 110 13.6 0.000 0.000 4.704 5.172 cp_fm_cholesky_invert 11 10.9 5.114 5.118 5.114 5.118 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.747 5.057 pw_transfer 1331 11.6 0.075 0.075 4.960 4.961 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.842 4.843 ot_diis_step 99 11.5 0.015 0.016 4.540 4.540 calculate_first_density_matrix 1 7.0 0.000 0.000 4.478 4.479 fft_wrap_pw1pw2_140 451 13.1 1.333 1.340 4.240 4.247 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.197 4.198 calculate_dm_sparse 110 9.5 0.001 0.001 4.043 4.068 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.926 3.933 grid_integrate_task_list 110 12.3 3.690 3.764 3.690 3.764 density_rs2pw 110 9.6 0.004 0.004 3.666 3.694 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.689 3.689 hybrid_alltoall_any 4261 16.3 0.263 0.564 2.746 3.462 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.988 3.445 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.409 3.409 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.357 3.370 make_images_data 4110 15.4 0.044 0.048 2.743 3.343 wfi_extrapolate 11 7.9 0.001 0.001 3.323 3.323 multiply_cannon_sync_h2d 8220 15.4 3.095 3.132 3.095 3.132 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.833 2.834 cp_fm_diag_elpa_base 48 14.0 2.295 2.487 2.831 2.831 fft3d_ps 1111 14.6 1.297 1.301 2.776 2.783 grid_collocate_task_list 110 9.6 2.682 2.697 2.682 2.697 acc_transpose_blocks 8220 15.4 0.041 0.042 2.637 2.674 jit_kernel_multiply 10 15.2 2.412 2.658 2.412 2.658 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.616 2.633 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.544 2.561 potential_pw2rs 110 12.3 0.021 0.021 2.355 2.359 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.194 2.254 rs_pw_transfer 902 11.9 0.010 0.011 2.218 2.252 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.110 2.202 cp_fm_cholesky_decompose 22 10.9 1.964 1.983 1.964 1.983 mp_alltoall_d11v 2046 13.8 1.869 1.954 1.869 1.954 qs_create_task_list 11 7.9 0.021 0.021 1.905 1.953 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.943 1.946 generate_qs_task_list 11 8.9 0.732 0.784 1.884 1.932 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.724000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.090909, yerr=54.598459 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.985856E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2955593. 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 0.027 0.128 209.262 209.264 qs_mol_dyn_low 1 2.0 0.004 0.010 208.663 208.677 qs_forces 11 3.9 0.009 0.041 208.546 208.552 qs_energies 11 4.9 0.001 0.003 202.631 202.654 scf_env_do_scf 11 5.9 0.001 0.001 184.821 184.825 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.393 164.395 dbcsr_multiply_generic 2507 12.6 0.182 0.186 126.798 127.410 qs_scf_new_mos 117 7.6 0.001 0.001 124.353 124.848 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.352 124.847 velocity_verlet 10 3.0 0.003 0.017 123.980 123.981 ot_scf_mini 117 9.6 0.003 0.003 117.707 118.147 multiply_cannon 2507 13.6 0.238 0.244 102.583 103.961 multiply_cannon_loop 2507 14.6 2.406 2.500 100.458 101.837 ot_mini 117 10.6 0.002 0.010 66.503 66.990 multiply_cannon_multrec 60168 15.6 32.035 34.132 42.291 44.331 qs_ot_get_derivative 117 11.6 0.001 0.002 41.633 42.088 rebuild_ks_matrix 128 8.3 0.001 0.001 33.919 34.338 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.022 33.918 34.338 mp_waitall_1 267128 16.5 28.553 32.092 28.553 32.092 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.199 30.588 qs_ot_get_p 128 10.4 0.001 0.002 28.946 29.306 multiply_cannon_sync_h2d 60168 15.6 26.411 27.974 26.411 27.974 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.398 25.147 apply_single 128 13.6 0.001 0.001 24.397 25.146 ot_diis_step 117 11.6 0.009 0.021 24.620 24.623 qs_ot_p2m_diag 83 11.4 0.079 0.092 22.350 22.436 init_scf_loop 11 6.9 0.000 0.000 20.356 20.357 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.960 20.295 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.544 19.545 multiply_cannon_metrocomm3 60168 15.6 0.118 0.123 15.993 18.141 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.638 16.673 cp_fm_diag_elpa_base 83 14.4 16.571 16.604 16.634 16.668 prepare_preconditioner 11 7.9 0.000 0.000 15.759 15.811 make_preconditioner 11 8.9 0.000 0.000 15.759 15.811 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.007 15.165 sum_up_and_integrate 128 10.3 0.089 0.107 14.365 14.382 integrate_v_rspace 128 11.3 0.038 0.311 14.276 14.292 make_m2s 5014 13.6 0.105 0.114 13.767 14.228 make_images 5014 14.6 0.396 0.416 13.584 14.054 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.767 13.926 calculate_rho_elec 128 8.7 0.046 0.065 13.767 13.925 init_scf_run 11 5.9 0.000 0.002 13.233 13.233 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.232 13.233 mp_sum_l 7950 12.9 9.258 11.025 9.258 11.025 dbcsr_mm_accdrv_process 124484 16.2 4.657 4.905 9.818 10.457 density_rs2pw 128 9.7 0.006 0.007 6.974 10.277 rs_pw_transfer 1046 11.9 0.016 0.018 5.912 9.349 wfi_extrapolate 11 7.9 0.001 0.001 9.068 9.068 calculate_dm_sparse 128 9.5 0.001 0.002 8.927 9.040 cp_fm_cholesky_invert 11 10.9 9.021 9.029 9.021 9.029 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.153 8.324 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.105 8.211 multiply_cannon_metrocomm1 60168 15.6 0.094 0.099 6.172 8.150 pw_transfer 1547 11.6 0.074 0.086 7.710 7.876 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.508 7.679 make_images_data 5014 15.6 0.067 0.074 6.750 7.673 grid_integrate_task_list 128 12.3 7.077 7.593 7.077 7.593 hybrid_alltoall_any 5200 16.5 0.293 2.251 5.938 7.348 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.105 7.117 fft_wrap_pw1pw2_140 523 13.2 1.275 1.323 6.609 6.792 mp_waitany 16020 13.9 2.967 6.371 2.967 6.371 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.195 6.314 grid_collocate_task_list 128 9.7 4.676 5.952 4.676 5.952 rs_pw_transfer_RS2PW_140 139 11.5 0.289 0.360 2.470 5.897 fft3d_ps 1291 14.7 2.143 2.788 5.274 5.581 mp_alltoall_d11v 2415 14.1 4.469 5.548 4.469 5.548 cp_fm_cholesky_decompose 22 10.9 4.570 4.583 4.570 4.583 potential_pw2rs 128 12.3 0.009 0.011 4.478 4.496 mp_sum_d 4465 12.1 3.439 4.257 3.439 4.257 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.264000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.000000, yerr=6.075285 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 842.080256E+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 5028791. 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 0.044 0.088 189.647 189.648 qs_mol_dyn_low 1 2.0 0.003 0.003 189.169 189.182 qs_forces 11 3.9 0.004 0.005 189.073 189.074 qs_energies 11 4.9 0.002 0.007 182.222 182.232 scf_env_do_scf 11 5.9 0.001 0.001 165.721 165.731 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.084 133.086 velocity_verlet 10 3.0 0.004 0.024 119.096 119.097 dbcsr_multiply_generic 2507 12.6 0.193 0.200 97.393 98.687 qs_scf_new_mos 117 7.6 0.001 0.002 93.439 93.911 qs_scf_loop_do_ot 117 8.6 0.001 0.004 93.438 93.910 ot_scf_mini 117 9.6 0.004 0.006 88.630 89.224 multiply_cannon 2507 13.6 0.503 0.565 77.365 82.770 multiply_cannon_loop 2507 14.6 1.558 1.627 73.944 77.033 ot_mini 117 10.6 0.001 0.001 50.118 50.655 mp_waitall_1 214728 16.6 23.923 39.053 23.923 39.053 multiply_cannon_multrec 30084 15.6 20.962 25.296 31.506 35.999 rebuild_ks_matrix 128 8.3 0.001 0.001 32.923 33.571 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.021 32.922 33.570 init_scf_loop 11 6.9 0.032 0.252 32.550 32.551 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.554 30.158 multiply_cannon_metrocomm3 30084 15.6 0.095 0.102 15.672 28.892 qs_ot_get_derivative 117 11.6 0.001 0.002 28.163 28.759 prepare_preconditioner 11 7.9 0.000 0.000 27.943 28.023 make_preconditioner 11 8.9 0.000 0.002 27.943 28.023 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.682 27.236 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.022 23.256 apply_single 128 13.6 0.001 0.001 22.022 23.256 ot_diis_step 117 11.6 0.015 0.015 21.775 21.777 qs_ot_get_p 128 10.4 0.001 0.001 20.541 21.234 multiply_cannon_sync_h2d 30084 15.6 18.022 21.118 18.022 21.118 cp_fm_cholesky_invert 11 10.9 16.406 16.418 16.406 16.418 make_m2s 5014 13.6 0.090 0.096 14.056 15.817 qs_ot_p2m_diag 83 11.4 0.189 0.217 15.624 15.658 make_images 5014 14.6 1.174 1.387 13.841 15.600 sum_up_and_integrate 128 10.3 0.116 0.131 14.607 14.637 integrate_v_rspace 128 11.3 0.004 0.004 14.491 14.522 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.436 14.437 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.035 14.068 calculate_rho_elec 128 8.7 0.087 0.104 14.035 14.067 init_scf_run 11 5.9 0.000 0.001 11.678 11.680 scf_env_initial_rho_setup 11 6.9 0.003 0.017 11.678 11.680 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.159 11.576 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.331 11.366 cp_fm_diag_elpa_base 83 14.4 11.082 11.185 11.326 11.356 multiply_cannon_metrocomm4 27577 15.6 0.108 0.120 3.852 10.921 dbcsr_mm_accdrv_process 62242 16.2 5.512 6.307 9.991 10.581 mp_irecv_dv 69486 16.3 3.645 10.526 3.645 10.526 make_images_data 5014 15.6 0.067 0.077 8.319 10.312 hybrid_alltoall_any 5200 16.5 0.347 1.495 7.059 9.915 density_rs2pw 128 9.7 0.006 0.007 7.336 9.717 pw_transfer 1547 11.6 0.086 0.095 8.690 8.748 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.465 8.526 wfi_extrapolate 11 7.9 0.001 0.001 8.336 8.336 rs_pw_transfer 1046 11.9 0.014 0.017 5.568 7.957 fft_wrap_pw1pw2_140 523 13.2 1.333 1.357 7.519 7.600 grid_integrate_task_list 128 12.3 7.182 7.553 7.182 7.553 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.274 7.104 cp_fm_cholesky_decompose 22 10.9 6.745 6.847 6.745 6.847 calculate_dm_sparse 128 9.5 0.001 0.001 6.560 6.713 mp_sum_l 7950 12.9 4.204 6.293 4.204 6.293 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.144 6.153 grid_collocate_task_list 128 9.7 4.787 5.954 4.787 5.954 fft3d_ps 1291 14.7 2.814 2.990 5.775 5.839 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.370 5.463 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.232 5.440 mp_allgather_i34 2507 14.6 1.938 5.080 1.938 5.080 mp_waitany 11748 13.9 2.490 4.858 2.490 4.858 potential_pw2rs 128 12.3 0.016 0.019 4.830 4.844 mp_alltoall_d11v 2415 14.1 4.031 4.677 4.031 4.677 rs_pw_transfer_RS2PW_140 139 11.5 0.351 0.380 2.108 4.459 dbcsr_complete_redistribute 395 12.7 0.791 0.913 3.291 4.148 mp_sum_d 4465 12.1 2.672 3.946 2.672 3.946 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.757 3.812 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.648000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.909091, yerr=5.727994 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 954.134528E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57897. MP_Allreduce 11137 997. MP_Sync 87 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.032 177.057 177.058 qs_mol_dyn_low 1 2.0 0.003 0.003 176.622 176.637 qs_forces 11 3.9 0.004 0.005 176.524 176.529 qs_energies 11 4.9 0.001 0.001 169.754 169.765 scf_env_do_scf 11 5.9 0.001 0.001 153.669 153.670 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.966 118.967 velocity_verlet 10 3.0 0.002 0.002 113.726 113.729 dbcsr_multiply_generic 2527 12.6 0.185 0.189 82.410 83.419 qs_scf_new_mos 118 7.6 0.001 0.001 80.128 80.500 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.127 80.499 ot_scf_mini 118 9.6 0.003 0.004 75.887 76.238 multiply_cannon 2527 13.6 0.508 0.525 62.480 67.456 multiply_cannon_loop 2527 14.6 1.132 1.198 59.878 62.507 ot_mini 118 10.6 0.001 0.001 42.836 43.201 mp_waitall_1 171878 16.6 25.422 35.202 25.422 35.202 init_scf_loop 11 6.9 0.000 0.000 34.604 34.605 rebuild_ks_matrix 129 8.3 0.001 0.001 31.103 31.543 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 31.102 31.543 prepare_preconditioner 11 7.9 0.000 0.000 30.564 30.609 make_preconditioner 11 8.9 0.000 0.000 30.564 30.609 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.210 29.620 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.999 28.407 multiply_cannon_multrec 20216 15.6 13.209 16.275 22.552 25.740 multiply_cannon_metrocomm3 20216 15.6 0.062 0.066 15.723 25.325 qs_ot_get_derivative 118 11.6 0.001 0.002 22.973 23.341 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.858 20.916 apply_single 129 13.6 0.001 0.001 19.857 20.915 ot_diis_step 118 11.6 0.018 0.018 19.747 19.747 qs_ot_get_p 129 10.4 0.001 0.001 18.281 18.738 make_m2s 5054 13.6 0.080 0.084 15.000 15.686 make_images 5054 14.6 1.155 1.257 14.763 15.446 multiply_cannon_sync_h2d 20216 15.6 13.610 15.319 13.610 15.319 sum_up_and_integrate 129 10.3 0.134 0.146 14.766 14.795 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.659 14.695 calculate_rho_elec 129 8.7 0.131 0.146 14.658 14.694 integrate_v_rspace 129 11.3 0.004 0.004 14.631 14.660 cp_fm_cholesky_invert 11 10.9 14.238 14.247 14.238 14.247 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.041 14.051 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.995 12.996 init_scf_run 11 5.9 0.000 0.001 11.074 11.074 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.073 11.074 make_images_data 5054 15.6 0.062 0.073 9.133 10.214 cp_fm_diag_elpa 83 13.4 0.000 0.001 9.860 9.885 cp_fm_diag_elpa_base 83 14.4 9.453 9.604 9.857 9.881 multiply_cannon_metrocomm4 17689 15.6 0.066 0.076 3.532 9.622 hybrid_alltoall_any 5240 16.5 0.452 2.065 7.862 9.540 mp_irecv_dv 50625 16.2 3.404 9.359 3.404 9.359 density_rs2pw 129 9.7 0.006 0.006 7.272 9.296 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.950 9.214 pw_transfer 1559 11.6 0.086 0.102 9.059 9.162 dbcsr_mm_accdrv_process 41830 16.2 5.667 5.982 8.803 8.958 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.834 8.942 fft_wrap_pw1pw2_140 527 13.2 1.427 1.459 7.834 7.956 grid_integrate_task_list 129 12.3 7.304 7.804 7.304 7.804 wfi_extrapolate 11 7.9 0.001 0.001 7.482 7.483 cp_fm_cholesky_decompose 22 10.9 7.239 7.264 7.239 7.264 cp_fm_upper_to_full 105 14.8 5.689 7.222 5.689 7.222 rs_pw_transfer 1054 12.0 0.013 0.014 5.150 7.156 dbcsr_complete_redistribute 395 12.7 1.198 1.226 4.599 6.384 calculate_dm_sparse 129 9.5 0.001 0.001 5.989 6.061 fft3d_ps 1301 14.7 2.766 2.997 5.929 6.007 grid_collocate_task_list 129 9.7 5.023 5.912 5.023 5.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.473 5.480 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.803 5.438 mp_alltoall_d11v 2423 14.1 4.479 5.372 4.479 5.372 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.428 5.212 potential_pw2rs 129 12.3 0.020 0.022 4.783 4.795 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.550 4.679 mp_sum_l 8010 12.9 3.079 4.522 3.079 4.522 mp_waitany 11836 13.9 2.377 4.454 2.377 4.454 mp_allgather_i34 2527 14.6 1.088 4.371 1.088 4.371 transfer_fm_to_dbcsr 11 9.9 0.017 0.022 2.335 4.104 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.994 4.027 rs_pw_transfer_RS2PW_140 140 11.5 0.336 0.354 1.935 3.932 mp_alltoall_i22 718 14.1 1.932 3.864 1.932 3.864 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.756 3.758 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.605 3.646 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.058000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=905.909091, yerr=7.633116 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.168261E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509575. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.034 190.097 190.097 qs_mol_dyn_low 1 2.0 0.003 0.003 189.680 189.727 qs_forces 11 3.9 0.008 0.020 189.566 189.573 qs_energies 11 4.9 0.001 0.001 182.370 182.385 scf_env_do_scf 11 5.9 0.001 0.001 164.869 164.877 velocity_verlet 10 3.0 0.002 0.002 125.835 125.838 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.779 118.780 dbcsr_multiply_generic 2529 12.6 0.191 0.198 81.460 82.145 qs_scf_new_mos 118 7.6 0.001 0.001 80.906 81.277 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.905 81.276 ot_scf_mini 118 9.6 0.003 0.003 76.315 76.657 multiply_cannon 2529 13.6 0.559 0.588 56.608 60.049 multiply_cannon_loop 2529 14.6 1.830 1.940 52.978 54.603 init_scf_loop 11 6.9 0.000 0.000 45.972 45.973 ot_mini 118 10.6 0.001 0.001 43.073 43.395 prepare_preconditioner 11 7.9 0.000 0.000 41.857 41.890 make_preconditioner 11 8.9 0.000 0.000 41.857 41.890 make_full_inverse_cholesky 11 9.9 0.011 0.022 35.517 40.522 multiply_cannon_multrec 30348 15.6 13.833 19.240 27.327 32.437 rebuild_ks_matrix 129 8.3 0.001 0.001 30.161 30.495 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 30.160 30.495 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.178 27.479 mp_waitall_1 149172 16.7 17.155 26.713 17.155 26.713 qs_ot_get_derivative 118 11.6 0.002 0.002 23.258 23.611 make_m2s 5058 13.6 0.096 0.102 20.482 21.527 make_images 5058 14.6 1.950 2.290 20.172 21.216 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.218 19.738 apply_single 129 13.6 0.001 0.001 19.218 19.737 ot_diis_step 118 11.6 0.018 0.019 19.689 19.690 qs_ot_get_p 129 10.4 0.001 0.001 19.263 19.595 cp_fm_upper_to_full 106 14.8 11.449 16.840 11.449 16.840 cp_fm_cholesky_invert 11 10.9 15.945 15.954 15.945 15.954 qs_ot_p2m_diag 84 11.4 0.347 0.395 15.171 15.226 multiply_cannon_metrocomm3 30348 15.6 0.051 0.054 6.323 14.890 sum_up_and_integrate 129 10.3 0.141 0.152 14.792 14.817 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.722 14.760 calculate_rho_elec 129 8.7 0.174 0.191 14.721 14.759 integrate_v_rspace 129 11.3 0.004 0.004 14.651 14.681 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.754 13.755 dbcsr_mm_accdrv_process 62780 16.2 8.562 9.384 13.060 13.554 dbcsr_complete_redistribute 397 12.7 1.487 1.611 9.037 12.801 make_images_data 5058 15.6 0.065 0.071 11.032 12.672 hybrid_alltoall_any 5245 16.5 0.533 2.244 9.770 12.060 multiply_cannon_sync_h2d 30348 15.6 10.662 11.583 10.662 11.583 init_scf_run 11 5.9 0.000 0.001 11.536 11.537 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.535 11.537 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.688 11.456 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.525 10.540 cp_fm_diag_elpa_base 84 14.4 9.565 9.900 10.519 10.532 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.830 10.082 transfer_fm_to_dbcsr 11 9.9 0.001 0.008 6.318 10.003 mp_alltoall_i22 720 14.1 5.580 9.406 5.580 9.406 pw_transfer 1559 11.6 0.087 0.101 9.153 9.226 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.925 9.004 density_rs2pw 129 9.7 0.006 0.006 6.989 8.373 grid_integrate_task_list 129 12.3 7.565 8.094 7.565 8.094 fft_wrap_pw1pw2_140 527 13.2 1.570 1.604 7.966 8.056 wfi_extrapolate 11 7.9 0.001 0.001 7.802 7.802 cp_fm_cholesky_decompose 22 10.9 7.415 7.503 7.415 7.503 multiply_cannon_metrocomm4 25290 15.6 0.083 0.094 2.789 7.429 mp_irecv_dv 76751 16.2 2.634 7.152 2.634 7.152 calculate_dm_sparse 129 9.5 0.001 0.001 6.446 6.516 rs_pw_transfer 1054 12.0 0.013 0.014 4.674 6.105 mp_alltoall_d11v 2429 14.1 5.035 6.043 5.035 6.043 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.949 5.995 grid_collocate_task_list 129 9.7 5.193 5.903 5.193 5.903 fft3d_ps 1301 14.7 2.860 2.936 5.828 5.886 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.871 4.952 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.547 4.554 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.426 4.524 potential_pw2rs 129 12.3 0.023 0.023 4.497 4.509 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.273 4.332 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.097000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1096.000000, yerr=21.049725 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.553883E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58187. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828160. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.055 170.457 170.458 qs_mol_dyn_low 1 2.0 0.003 0.003 169.927 169.955 qs_forces 11 3.9 0.030 0.042 169.827 169.831 qs_energies 11 4.9 0.001 0.001 162.204 162.235 scf_env_do_scf 11 5.9 0.001 0.001 144.437 144.441 velocity_verlet 10 3.0 0.002 0.002 111.185 111.188 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 108.997 108.998 dbcsr_multiply_generic 2485 12.5 0.181 0.193 72.021 72.521 qs_scf_new_mos 116 7.6 0.001 0.001 70.803 70.931 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.802 70.930 ot_scf_mini 116 9.6 0.003 0.004 66.445 66.594 multiply_cannon 2485 13.5 0.553 0.573 53.464 56.706 multiply_cannon_loop 2485 14.5 0.801 0.837 50.535 51.560 ot_mini 116 10.6 0.001 0.001 37.491 37.644 init_scf_loop 11 6.9 0.000 0.000 35.296 35.298 mp_waitall_1 124680 16.7 25.065 31.883 25.065 31.883 prepare_preconditioner 11 7.9 0.000 0.000 31.386 31.418 make_preconditioner 11 8.9 0.000 0.000 31.385 31.418 rebuild_ks_matrix 127 8.3 0.001 0.001 29.697 29.826 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.697 29.826 make_full_inverse_cholesky 11 9.9 0.014 0.027 29.308 29.569 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.900 27.021 multiply_cannon_multrec 9940 15.5 10.293 14.972 18.034 22.718 qs_ot_get_derivative 116 11.6 0.002 0.002 20.479 20.632 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 12.984 20.541 cp_fm_cholesky_invert 11 10.9 17.973 17.979 17.973 17.979 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.090 17.264 apply_single 127 13.6 0.001 0.001 17.090 17.264 ot_diis_step 116 11.6 0.019 0.020 16.943 16.943 qs_ot_get_p 127 10.4 0.001 0.001 16.285 16.438 make_m2s 4970 13.5 0.065 0.070 14.801 15.629 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.262 15.401 calculate_rho_elec 127 8.7 0.254 0.265 15.262 15.400 make_images 4970 14.5 2.160 2.583 14.496 15.328 sum_up_and_integrate 127 10.3 0.178 0.187 14.860 14.908 integrate_v_rspace 127 11.3 0.004 0.006 14.682 14.739 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.596 12.611 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.451 11.451 multiply_cannon_sync_h2d 9940 15.5 10.580 11.288 10.580 11.288 init_scf_run 11 5.9 0.000 0.002 10.976 10.977 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.976 10.977 hybrid_alltoall_any 5155 16.4 0.838 3.741 8.413 9.782 make_images_data 4970 15.5 0.054 0.064 8.579 9.750 pw_transfer 1535 11.6 0.085 0.095 9.331 9.350 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.109 9.135 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.656 8.668 cp_fm_diag_elpa_base 82 14.4 8.426 8.495 8.652 8.665 dbcsr_mm_accdrv_process 20590 16.1 3.538 4.746 7.396 8.134 fft_wrap_pw1pw2_140 519 13.2 1.891 1.920 8.085 8.114 grid_integrate_task_list 127 12.3 7.694 8.099 7.694 8.099 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.295 8.074 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.885 7.999 cp_fm_cholesky_decompose 22 10.9 7.767 7.872 7.767 7.872 density_rs2pw 127 9.7 0.006 0.006 6.775 7.647 wfi_extrapolate 11 7.9 0.001 0.001 7.383 7.383 calculate_dm_sparse 127 9.5 0.001 0.001 6.152 6.260 grid_collocate_task_list 127 9.7 5.437 6.098 5.437 6.098 mp_alltoall_d11v 2401 14.1 4.924 5.918 4.924 5.918 multiply_cannon_metrocomm4 7455 15.5 0.025 0.029 1.864 5.772 mp_irecv_dv 28618 15.9 1.826 5.683 1.826 5.683 fft3d_ps 1281 14.7 2.744 2.817 5.621 5.650 dbcsr_complete_redistribute 393 12.7 2.093 2.150 5.122 5.482 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.266 5.293 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 5.179 5.195 rs_pw_transfer 1038 11.9 0.012 0.013 4.076 4.962 mp_allgather_i34 2485 14.5 1.131 4.639 1.131 4.639 potential_pw2rs 127 12.3 0.026 0.026 4.335 4.348 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.109 4.159 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.585 3.867 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.688 3.702 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.591 3.675 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.590 3.629 copy_fm_to_dbcsr 208 11.6 0.001 0.001 3.301 3.593 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.422 3.515 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.458000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1440.000000, yerr=22.550952 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.146207E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+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 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58586. MP_Allreduce 11179 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.042 298.411 298.411 qs_mol_dyn_low 1 2.0 0.003 0.003 297.845 297.868 qs_forces 11 3.9 0.008 0.033 297.752 297.756 qs_energies 11 4.9 0.001 0.001 288.323 288.338 scf_env_do_scf 11 5.9 0.001 0.001 265.722 265.732 velocity_verlet 10 3.0 0.002 0.002 215.485 215.493 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 140.499 140.501 init_scf_loop 11 6.9 0.000 0.000 124.951 124.952 prepare_preconditioner 11 7.9 0.000 0.000 119.935 119.955 make_preconditioner 11 8.9 0.000 0.000 119.934 119.955 make_full_inverse_cholesky 11 9.9 0.037 0.039 95.222 117.087 qs_scf_new_mos 118 7.6 0.001 0.001 90.429 90.498 qs_scf_loop_do_ot 118 8.6 0.001 0.001 90.428 90.497 ot_scf_mini 118 9.6 0.004 0.004 85.530 85.561 dbcsr_multiply_generic 2535 12.6 0.232 0.244 82.942 83.488 cp_fm_upper_to_full 106 14.8 53.380 77.161 53.380 77.161 multiply_cannon 2535 13.6 0.687 0.729 59.290 60.418 multiply_cannon_loop 2535 14.6 1.069 1.096 55.192 56.697 ot_mini 118 10.6 0.001 0.001 45.036 45.090 dbcsr_complete_redistribute 397 12.7 3.991 4.022 30.593 44.098 copy_fm_to_dbcsr 210 11.7 0.001 0.002 27.123 40.612 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.670 37.920 rebuild_ks_matrix 129 8.3 0.001 0.001 37.688 37.747 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 37.687 37.747 mp_alltoall_i22 720 14.1 22.445 36.040 22.445 36.040 qs_ks_update_qs_env 129 7.6 0.001 0.001 34.639 34.693 cp_fm_cholesky_invert 11 10.9 32.977 32.983 32.977 32.983 mp_waitall_1 104820 16.8 28.446 32.808 28.446 32.808 qs_ot_get_p 129 10.4 0.001 0.001 25.550 25.648 qs_ot_get_derivative 118 11.6 0.002 0.002 24.808 24.839 qs_ot_p2m_diag 84 11.4 0.890 0.895 21.456 21.487 qs_rho_update_rho_low 129 7.7 0.001 0.001 20.555 20.594 calculate_rho_elec 129 8.7 0.484 0.484 20.555 20.594 make_m2s 5070 13.6 0.076 0.079 19.042 20.570 multiply_cannon_metrocomm3 10140 15.6 0.025 0.028 18.862 20.297 ot_diis_step 118 11.6 0.022 0.022 20.191 20.191 make_images 5070 14.6 3.088 3.286 18.557 20.085 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.493 19.660 apply_single 129 13.6 0.001 0.001 19.493 19.660 cp_dbcsr_syevd 84 12.4 0.006 0.006 19.644 19.648 sum_up_and_integrate 129 10.3 0.325 0.327 19.492 19.578 integrate_v_rspace 129 11.3 0.004 0.004 19.167 19.254 multiply_cannon_multrec 10140 15.6 10.426 12.265 18.258 18.330 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.464 16.465 cp_fm_diag_elpa_base 84 14.4 11.964 13.660 16.461 16.461 multiply_cannon_sync_h2d 10140 15.6 14.394 14.435 14.394 14.435 hybrid_alltoall_any 5257 16.5 1.324 3.084 11.058 13.234 make_images_data 5070 15.6 0.063 0.068 10.882 13.103 init_scf_run 11 5.9 0.000 0.001 12.323 12.324 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.323 12.323 pw_transfer 1559 11.6 0.093 0.094 11.454 11.461 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 11.217 11.223 fft_wrap_pw1pw2_140 527 13.2 3.130 3.182 10.001 10.011 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.837 9.863 dbcsr_mm_accdrv_process 20958 16.1 4.410 6.244 7.581 9.499 wfi_extrapolate 11 7.9 0.001 0.001 9.083 9.083 grid_integrate_task_list 129 12.3 8.642 8.843 8.642 8.843 cp_fm_cholesky_decompose 22 10.9 8.768 8.790 8.768 8.790 mp_alltoall_d11v 2429 14.1 7.887 8.608 7.887 8.608 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 8.149 8.153 density_rs2pw 129 9.7 0.005 0.005 7.981 8.142 calculate_dm_sparse 129 9.5 0.001 0.001 6.800 6.859 grid_collocate_task_list 129 9.7 6.481 6.564 6.481 6.564 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.311 6.354 rs_scatter_matrices 140 9.7 3.967 4.875 6.072 6.296 fft3d_ps 1301 14.7 2.871 2.881 6.219 6.251 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.112 6.200 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=298.411000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2880.000000, yerr=140.789979 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_performance_tests/21/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 2.766000E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 419739 0.0% 0.0% 100.0% average stack size 0.0 0.0 22952.9 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 1.259561E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.037 85.490 85.492 qs_energies 1 2.0 0.000 0.000 84.912 84.925 ls_scf 1 3.0 0.000 0.000 84.011 84.024 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.944 73.126 multiply_cannon 111 7.7 0.017 0.020 56.167 57.450 multiply_cannon_loop 111 8.7 0.223 0.240 52.761 53.975 ls_scf_main 1 4.0 0.000 0.000 52.280 52.281 density_matrix_trs4 2 5.0 0.002 0.003 46.727 46.786 ls_scf_init_scf 1 4.0 0.000 0.000 28.679 28.681 ls_scf_init_matrix_S 1 5.0 0.000 0.002 27.536 27.595 mp_waitall_1 11031 10.9 22.301 25.771 22.301 25.771 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.408 25.426 multiply_cannon_multrec 2664 9.7 8.149 8.951 15.539 17.350 multiply_cannon_sync_h2d 2664 9.7 13.761 15.352 13.761 15.352 make_m2s 222 7.7 0.009 0.011 13.093 13.523 make_images 222 8.7 0.098 0.108 13.071 13.503 multiply_cannon_metrocomm1 2664 9.7 0.010 0.010 9.493 11.950 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.481 8.298 make_images_data 222 9.7 0.004 0.005 7.663 8.233 dbcsr_mm_accdrv_process 4760 10.4 0.584 0.694 7.008 8.013 hybrid_alltoall_any 227 10.6 0.216 1.841 6.562 7.792 dbcsr_mm_accdrv_process_sort 4760 11.4 6.225 7.136 6.225 7.136 calculate_norms 4752 9.8 5.525 6.218 5.525 6.218 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.016 5.168 mp_sum_l 887 5.1 3.149 4.855 3.149 4.855 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.061 3.787 mp_irecv_dv 6231 10.9 2.044 3.764 2.044 3.764 make_images_sizes 222 9.7 0.000 0.000 0.758 3.687 mp_alltoall_i44 222 10.7 0.758 3.686 0.758 3.686 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.350 3.639 arnoldi_extremal 4 6.8 0.000 0.000 3.251 3.278 arnoldi_normal_ev 4 7.8 0.001 0.003 3.251 3.278 build_subspace 16 8.4 0.009 0.012 3.160 3.161 ls_scf_post 1 4.0 0.000 0.000 3.051 3.064 ls_scf_store_result 1 5.0 0.000 0.000 2.855 2.908 dbcsr_special_finalize 555 9.7 0.005 0.006 2.320 2.700 dbcsr_merge_single_wm 555 10.7 0.466 0.589 2.312 2.691 make_images_pack 222 9.7 2.205 2.615 2.207 2.617 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.307 2.550 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.460 2.069 2.462 dbcsr_sort_data 658 11.4 2.104 2.459 2.104 2.459 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.332 2.434 buffer_matrices_ensure_size 222 8.7 1.776 2.131 1.776 2.131 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.776 1.777 rebuild_ks_matrix 3 7.3 0.000 0.000 1.767 1.768 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.767 1.768 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.492000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 2.145186E+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 0.024 0.045 89.732 89.733 qs_energies 1 2.0 0.000 0.000 89.179 89.183 ls_scf 1 3.0 0.000 0.000 87.847 87.851 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.039 74.348 multiply_cannon 111 7.7 0.027 0.040 52.391 57.430 ls_scf_main 1 4.0 0.000 0.000 54.358 54.364 multiply_cannon_loop 111 8.7 0.135 0.146 49.596 53.153 density_matrix_trs4 2 5.0 0.002 0.003 48.674 48.913 ls_scf_init_scf 1 4.0 0.000 0.000 29.793 29.795 mp_waitall_1 9105 10.9 20.282 28.992 20.282 28.992 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.606 28.685 multiply_cannon_multrec 1332 9.7 13.411 16.754 22.737 27.166 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.234 26.245 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.046 20.262 make_m2s 222 7.7 0.006 0.007 15.112 15.648 make_images 222 8.7 1.366 1.699 15.081 15.618 dbcsr_mm_accdrv_process 4041 10.4 0.330 0.514 8.920 10.464 dbcsr_mm_accdrv_process_sort 4041 11.4 8.439 9.933 8.439 9.933 make_images_data 222 9.7 0.004 0.004 8.765 9.614 hybrid_alltoall_any 227 10.6 0.543 2.573 8.083 9.590 mp_sum_l 887 5.1 5.068 8.572 5.068 8.572 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.185 7.588 mp_irecv_dv 3311 11.0 3.164 7.536 3.164 7.536 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.832 6.851 calculate_norms 2376 9.8 6.072 6.663 6.072 6.663 multiply_cannon_sync_h2d 1332 9.7 4.919 6.457 4.919 6.457 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.907 5.121 arnoldi_extremal 4 6.8 0.000 0.000 4.601 4.614 arnoldi_normal_ev 4 7.8 0.001 0.005 4.601 4.614 build_subspace 16 8.4 0.014 0.021 4.353 4.356 ls_scf_post 1 4.0 0.000 0.000 3.695 3.699 ls_scf_store_result 1 5.0 0.000 0.000 3.416 3.519 dbcsr_matrix_vector_mult 304 9.0 0.011 0.025 3.140 3.367 dbcsr_matrix_vector_mult_local 304 10.0 2.748 3.235 2.751 3.237 mp_allgather_i34 111 8.7 0.781 3.029 0.781 3.029 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.637 2.736 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.120 2.584 dbcsr_data_new 4174 10.1 2.110 2.399 2.110 2.399 make_images_pack 222 9.7 1.814 2.125 1.816 2.127 dbcsr_sort_data 436 11.2 1.826 2.108 1.826 2.108 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.879 1.881 rebuild_ks_matrix 3 7.3 0.000 0.000 1.867 1.869 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.866 1.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.733000, 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/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 2.901758E+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 0.028 0.049 92.664 92.665 qs_energies 1 2.0 0.000 0.000 91.861 91.864 ls_scf 1 3.0 0.000 0.000 90.105 90.109 dbcsr_multiply_generic 111 6.7 0.016 0.019 74.609 74.892 multiply_cannon 111 7.7 0.032 0.063 51.798 56.651 ls_scf_main 1 4.0 0.000 0.000 56.066 56.071 multiply_cannon_loop 111 8.7 0.116 0.132 49.048 52.622 density_matrix_trs4 2 5.0 0.002 0.003 50.134 50.347 mp_waitall_1 7281 11.0 23.211 33.132 23.211 33.132 ls_scf_init_scf 1 4.0 0.000 0.000 30.406 30.409 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.202 29.271 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.742 26.756 multiply_cannon_multrec 888 9.7 12.651 15.061 21.267 24.402 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.809 22.467 make_m2s 222 7.7 0.006 0.007 16.410 17.103 make_images 222 8.7 1.584 1.849 16.372 17.066 make_images_data 222 9.7 0.004 0.004 9.526 10.603 hybrid_alltoall_any 227 10.6 0.640 2.955 9.040 10.337 dbcsr_mm_accdrv_process 3754 10.4 0.329 0.592 8.144 9.473 dbcsr_mm_accdrv_process_sort 3754 11.4 7.685 8.882 7.685 8.882 mp_sum_l 887 5.1 4.687 7.877 4.687 7.877 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.498 7.303 mp_irecv_dv 2335 11.1 2.482 7.240 2.482 7.240 multiply_cannon_sync_h2d 888 9.7 6.126 7.171 6.126 7.171 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.585 6.251 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.519 6.103 arnoldi_extremal 4 6.8 0.000 0.000 5.055 5.068 arnoldi_normal_ev 4 7.8 0.001 0.005 5.055 5.068 apply_matrix_preconditioner 6 5.3 0.012 0.031 4.781 4.994 calculate_norms 1584 9.8 4.353 4.771 4.353 4.771 build_subspace 16 8.4 0.014 0.020 4.751 4.757 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.454 3.768 mp_allgather_i34 111 8.7 0.859 3.742 0.859 3.742 ls_scf_post 1 4.0 0.000 0.000 3.632 3.638 dbcsr_matrix_vector_mult_local 304 10.0 3.034 3.589 3.036 3.591 ls_scf_store_result 1 5.0 0.000 0.000 3.375 3.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.871 2.969 dbcsr_data_new 4116 9.9 2.095 2.458 2.095 2.458 make_images_sizes 222 9.7 0.000 0.000 1.054 2.201 mp_alltoall_i44 222 10.7 1.054 2.200 1.054 2.200 dbcsr_sort_data 325 11.1 1.883 2.125 1.883 2.125 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.906 1.908 rebuild_ks_matrix 3 7.3 0.000 0.000 1.888 1.890 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.888 1.890 make_images_pack 222 9.7 1.622 1.871 1.625 1.874 dbcsr_finalize 304 7.8 0.026 0.032 1.613 1.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.665000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2240.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 3.340493E+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 0.048 0.069 98.215 98.217 qs_energies 1 2.0 0.000 0.000 97.524 97.552 ls_scf 1 3.0 0.000 0.001 95.116 95.145 dbcsr_multiply_generic 111 6.7 0.017 0.020 78.405 78.744 ls_scf_main 1 4.0 0.004 0.034 58.809 58.810 multiply_cannon 111 7.7 0.049 0.128 51.622 55.321 density_matrix_trs4 2 5.0 0.050 0.257 52.584 52.762 multiply_cannon_loop 111 8.7 0.152 0.165 46.658 49.617 ls_scf_init_scf 1 4.0 0.000 0.002 33.038 33.040 ls_scf_init_matrix_S 1 5.0 0.001 0.006 31.710 31.780 mp_waitall_1 6369 11.0 22.800 29.568 22.800 29.568 matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.004 28.955 28.973 multiply_cannon_multrec 1332 9.7 14.081 16.884 22.019 25.023 make_m2s 222 7.7 0.007 0.008 21.200 22.525 make_images 222 8.7 3.134 3.592 21.149 22.477 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.233 16.721 make_images_data 222 9.7 0.004 0.004 11.870 13.383 hybrid_alltoall_any 227 10.6 0.794 3.761 11.310 13.175 dbcsr_mm_accdrv_process 3641 10.4 0.287 0.477 7.583 9.113 dbcsr_mm_accdrv_process_sort 3641 11.4 7.142 8.616 7.142 8.616 mp_sum_l 887 5.1 4.007 7.301 4.007 7.301 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.119 6.200 mp_irecv_dv 3229 10.9 2.093 6.108 2.093 6.108 multiply_cannon_sync_h2d 1332 9.7 5.476 6.001 5.476 6.001 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.011 5.579 arnoldi_extremal 4 6.8 0.000 0.000 5.203 5.215 arnoldi_normal_ev 4 7.8 0.001 0.005 5.203 5.215 build_subspace 16 8.4 0.014 0.021 4.859 4.866 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.603 4.864 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.527 4.743 calculate_norms 2376 9.8 4.188 4.542 4.188 4.542 mp_allgather_i34 111 8.7 2.067 4.161 2.067 4.161 dbcsr_matrix_vector_mult 304 9.0 0.011 0.023 3.586 3.888 dbcsr_matrix_vector_mult_local 304 10.0 3.203 3.711 3.205 3.713 dbcsr_sort_data 658 11.4 3.088 3.503 3.088 3.503 ls_scf_post 1 4.0 0.008 0.031 3.269 3.296 dbcsr_special_finalize 555 9.7 0.006 0.007 2.835 3.257 dbcsr_merge_single_wm 555 10.7 0.537 0.667 2.826 3.249 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.051 3.123 ls_scf_store_result 1 5.0 0.000 0.000 2.974 3.066 qs_energies_init_hamiltonians 1 3.0 0.026 0.179 2.399 2.400 dbcsr_data_release 10477 10.7 1.581 2.349 1.581 2.349 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.030 2.032 rebuild_ks_matrix 3 7.3 0.000 0.000 2.007 2.009 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.024 2.007 2.009 dbcsr_finalize 304 7.8 0.049 0.061 1.803 1.977 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.217000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2753.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 4.731904E+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 0.060 0.408 92.776 92.814 qs_energies 1 2.0 0.000 0.000 91.425 91.429 ls_scf 1 3.0 0.000 0.000 89.475 89.478 dbcsr_multiply_generic 111 6.7 0.018 0.018 71.020 71.291 ls_scf_main 1 4.0 0.000 0.000 56.867 56.868 multiply_cannon 111 7.7 0.092 0.154 53.107 56.376 multiply_cannon_loop 111 8.7 0.089 0.099 50.527 51.945 density_matrix_trs4 2 5.0 0.002 0.003 49.849 49.917 ls_scf_init_scf 1 4.0 0.000 0.000 29.198 29.201 mp_waitall_1 5436 11.0 24.889 28.919 24.889 28.919 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.917 27.947 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.821 25.833 multiply_cannon_multrec 444 9.7 13.561 16.577 20.644 22.128 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.035 16.027 make_m2s 222 7.7 0.005 0.005 13.423 14.380 make_images 222 8.7 2.041 2.480 13.356 14.310 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.492 13.453 make_images_data 222 9.7 0.003 0.004 8.180 9.618 hybrid_alltoall_any 227 10.6 0.802 3.808 8.104 9.585 multiply_cannon_sync_h2d 444 9.7 6.791 7.949 6.791 7.949 dbcsr_mm_accdrv_process 3003 10.4 0.351 0.402 6.783 7.923 dbcsr_mm_accdrv_process_sort 3003 11.4 6.420 7.521 6.420 7.521 arnoldi_extremal 4 6.8 0.000 0.000 5.782 5.795 arnoldi_normal_ev 4 7.8 0.002 0.005 5.782 5.795 build_subspace 16 8.4 0.015 0.019 5.397 5.407 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.425 4.577 dbcsr_matrix_vector_mult 304 9.0 0.012 0.022 4.148 4.362 dbcsr_matrix_vector_mult_local 304 10.0 3.695 4.174 3.697 4.177 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.580 4.116 mp_irecv_dv 1241 11.2 1.566 4.072 1.566 4.072 mp_sum_l 887 5.1 2.495 3.914 2.495 3.914 mp_allgather_i34 111 8.7 1.154 3.715 1.154 3.715 calculate_norms 792 9.8 3.631 3.692 3.631 3.692 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.586 3.654 ls_scf_post 1 4.0 0.000 0.000 3.410 3.413 ls_scf_store_result 1 5.0 0.000 0.000 3.202 3.234 make_images_sizes 222 9.7 0.000 0.000 0.844 3.137 mp_alltoall_i44 222 10.7 0.844 3.137 0.844 3.137 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.717 2.855 dbcsr_finalize 304 7.8 0.062 0.077 2.194 2.310 dbcsr_data_new 4608 9.7 1.777 2.271 1.777 2.271 dbcsr_merge_all 275 8.9 0.477 0.531 2.050 2.145 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.081 2.083 rebuild_ks_matrix 3 7.3 0.000 0.000 2.049 2.051 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.049 2.051 qs_energies_init_hamiltonians 1 3.0 0.001 0.003 1.934 1.934 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.814000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3744.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 8.874234E+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 0.083 0.144 105.606 105.607 qs_energies 1 2.0 0.000 0.000 104.049 104.055 ls_scf 1 3.0 0.000 0.000 101.055 101.060 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.738 74.916 ls_scf_main 1 4.0 0.000 0.000 63.575 63.576 density_matrix_trs4 2 5.0 0.002 0.003 54.584 54.647 multiply_cannon 111 7.7 0.135 0.290 48.416 50.498 multiply_cannon_loop 111 8.7 0.097 0.099 45.418 46.124 ls_scf_init_scf 1 4.0 0.000 0.000 33.686 33.687 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.121 32.136 matrix_sqrt_Newton_Schulz 2 6.5 0.018 0.040 29.416 29.427 mp_waitall_1 4527 11.1 21.757 25.831 21.757 25.831 make_m2s 222 7.7 0.005 0.005 22.569 23.674 make_images 222 8.7 3.566 3.874 22.462 23.566 multiply_cannon_multrec 444 9.7 17.796 18.491 22.466 23.171 hybrid_alltoall_any 227 10.6 1.653 3.613 12.726 15.661 make_images_data 222 9.7 0.003 0.004 12.964 15.133 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.214 10.961 multiply_cannon_sync_h2d 444 9.7 8.790 8.848 8.790 8.848 arnoldi_extremal 4 6.8 0.000 0.000 7.339 7.354 arnoldi_normal_ev 4 7.8 0.005 0.010 7.339 7.354 build_subspace 16 8.4 0.026 0.036 6.789 6.799 dbcsr_matrix_vector_mult 304 9.0 0.018 0.035 5.451 5.602 dbcsr_matrix_vector_mult_local 304 10.0 5.053 5.346 5.056 5.349 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.118 5.206 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.873 5.104 dbcsr_mm_accdrv_process 1814 10.4 0.275 0.387 4.482 4.630 dbcsr_mm_accdrv_process_sort 1814 11.4 4.134 4.273 4.134 4.273 ls_scf_post 1 4.0 0.000 0.000 3.793 3.799 make_images_sizes 222 9.7 0.000 0.000 1.484 3.680 mp_alltoall_i44 222 10.7 1.483 3.680 1.483 3.680 mp_allgather_i34 111 8.7 1.117 3.622 1.117 3.622 ls_scf_store_result 1 5.0 0.000 0.000 3.514 3.552 calculate_norms 792 9.8 3.232 3.279 3.232 3.279 dbcsr_finalize 304 7.8 0.082 0.089 3.072 3.176 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.965 2.965 dbcsr_merge_all 275 8.9 0.882 0.918 2.858 2.953 dbcsr_complete_redistribute 5 7.6 1.425 1.470 2.731 2.839 dbcsr_sort_data 325 11.1 2.439 2.516 2.439 2.516 matrix_ls_to_qs 2 6.0 0.000 0.000 2.379 2.493 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.456 2.458 rebuild_ks_matrix 3 7.3 0.000 0.000 2.390 2.392 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.390 2.392 dbcsr_data_new 6591 9.6 1.858 2.372 1.858 2.372 dbcsr_new_transposed 4 7.5 0.247 0.263 2.287 2.309 dbcsr_frobenius_norm 74 6.6 2.054 2.132 2.188 2.226 dbcsr_add_d 103 6.2 0.000 0.000 2.121 2.202 dbcsr_add_anytype 103 7.2 0.858 0.891 2.121 2.202 dbcsr_data_release 12724 10.6 1.967 2.171 1.967 2.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.607000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7034.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ebf5b8bd73f23891def73cf9c3f9c94a29673462_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 588.181504E+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 862142423. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.065 227.781 227.782 qs_mol_dyn_low 1 2.0 0.004 0.032 226.797 226.819 qs_forces 5 3.8 0.005 0.027 226.319 226.329 qs_energies 5 4.8 0.001 0.036 223.343 223.374 scf_env_do_scf 5 5.8 0.000 0.001 206.251 206.253 scf_env_do_scf_inner_loop 105 6.6 0.014 0.252 179.654 179.666 qs_scf_new_mos 105 7.6 0.000 0.001 139.391 139.531 qs_scf_loop_do_ot 105 8.6 0.001 0.001 139.391 139.531 dbcsr_multiply_generic 1445 12.2 0.131 0.140 134.934 135.515 ot_scf_mini 105 9.6 0.003 0.004 129.461 129.659 multiply_cannon 1445 13.2 0.274 0.284 116.346 118.944 multiply_cannon_loop 1445 14.2 2.810 2.980 114.723 116.150 velocity_verlet 4 3.0 0.007 0.339 106.174 106.175 ot_mini 105 10.6 0.001 0.009 59.395 59.526 multiply_cannon_multrec 69360 15.2 29.804 35.383 40.269 45.819 mp_waitall_1 488190 16.1 34.124 41.174 34.124 41.174 qs_ot_get_p 112 10.4 0.001 0.001 40.249 40.514 qs_ot_get_derivative 55 11.6 0.001 0.001 37.747 37.935 multiply_cannon_sync_h2d 69360 15.2 29.335 33.534 29.335 33.534 multiply_cannon_metrocomm3 69360 15.2 0.206 0.222 25.432 33.000 qs_ot_p2m_diag 40 11.0 0.020 0.030 29.447 29.528 rebuild_ks_matrix 110 8.4 0.000 0.000 28.734 28.950 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.019 28.734 28.950 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.571 26.775 init_scf_loop 7 6.6 0.000 0.002 26.567 26.568 cp_dbcsr_syevd 40 12.0 0.002 0.002 26.166 26.167 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 22.960 23.162 apply_single 62 13.6 0.000 0.000 22.960 23.162 prepare_preconditioner 7 7.6 0.000 0.001 21.565 21.600 make_preconditioner 7 8.6 0.000 0.000 21.565 21.600 cp_fm_syevd 40 13.0 0.000 0.001 21.132 21.296 ot_new_cg_direction 55 11.6 0.001 0.003 20.956 20.957 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.251 17.569 calculate_rho_elec 110 8.6 0.030 0.034 17.250 17.568 cp_fm_redistribute_end 40 14.0 8.261 16.484 8.265 16.485 cp_fm_syevd_base 40 14.0 8.214 16.440 8.214 16.440 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.626 14.827 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.472 14.543 init_scf_run 5 5.8 0.000 0.001 14.380 14.381 scf_env_initial_rho_setup 5 6.8 0.003 0.005 14.380 14.381 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.712 13.823 mp_sum_l 4764 12.2 11.901 12.590 11.901 12.590 rs_pw_transfer 690 11.5 0.011 0.012 11.299 12.471 dbcsr_mm_accdrv_process 154766 15.8 6.091 6.366 10.332 12.433 density_rs2pw 110 9.6 0.006 0.007 11.199 12.404 calculate_dm_sparse 110 9.5 0.000 0.001 11.805 11.966 pw_transfer 1645 12.4 0.082 0.104 11.773 11.956 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 11.631 11.811 qs_vxc_create 110 10.4 0.002 0.004 10.249 10.287 cp_fm_cholesky_invert 7 10.6 10.244 10.252 10.244 10.252 acc_transpose_blocks 69360 15.2 0.346 0.370 9.270 10.095 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.021 10.091 fft_wrap_pw1pw2_240 915 15.0 1.204 1.277 9.854 10.055 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 9.555 9.572 calculate_first_density_matrix 1 7.0 0.000 0.002 9.534 9.547 check_diag 80 13.5 8.596 8.886 9.333 9.483 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.128 9.182 sum_up_and_integrate 60 10.3 0.028 0.031 8.528 8.538 integrate_v_rspace 60 11.3 0.001 0.015 8.500 8.510 fft3d_pb 915 16.0 2.389 2.566 7.889 8.052 xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.228 7.485 multiply_cannon_metrocomm1 69360 15.2 0.096 0.102 4.512 7.447 acc_transpose_blocks_kernels 69360 16.2 0.832 0.888 6.569 7.240 xc_vxc_pw_create 60 11.3 0.039 0.050 6.858 6.896 make_full_single_inverse 7 9.6 0.001 0.001 6.832 6.866 make_m2s 2890 13.2 0.080 0.091 6.209 6.797 make_images 2890 14.2 0.238 0.259 6.099 6.685 jit_kernel_transpose 5 15.0 5.737 6.374 5.737 6.374 xc_pw_derive 510 13.4 0.005 0.006 6.021 6.099 mp_waitany 7680 13.5 4.534 5.620 4.534 5.620 mp_alltoall_z22v 2340 17.7 4.922 5.254 4.922 5.254 multiply_cannon_metrocomm4 67915 15.2 0.182 0.202 2.017 4.946 potential_pw2rs 60 12.3 0.003 0.003 4.764 4.783 jit_kernel_multiply 13 15.2 3.383 4.692 3.383 4.692 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=227.782000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.200000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: ebf5b8bd73f23891def73cf9c3f9c94a29673462 Summary: empty Status: OK