=== 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: b3253c96b229678286027d027c02a2075a29b618 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2023.05.001, 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/01 job id: 48481023 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/02 job id: 48481024 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/03 job id: 48481025 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/04 job id: 48481026 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/05 job id: 48481032 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/06 job id: 48481033 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/07 job id: 48481034 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/08 job id: 48481035 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/09 job id: 48481037 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/10 job id: 48481039 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/11 job id: 48481040 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/12 job id: 48481041 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/13 job id: 48481042 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/14 job id: 48481043 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/15 job id: 48481044 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/16 job id: 48481045 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/17 job id: 48481046 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/18 job id: 48481047 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/19 job id: 48481048 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/20 job id: 48481062 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/21 job id: 48481065 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/22 job id: 48481066 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/23 job id: 48481067 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/24 job id: 48481068 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/25 job id: 48481069 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/26 job id: 48481072 --- 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/b3253c96b229678286027d027c02a2075a29b618_performance_tests/27 job id: 48481074 --- 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/b3253c96b229678286027d027c02a2075a29b618_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 0.023 0.036 132.892 132.893 farming_run 1 2.0 132.351 132.353 132.862 132.866 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.491825E+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 0.027 114.441 114.442 qs_energies 1 2.0 0.000 0.000 114.215 114.218 mp2_main 1 3.0 0.000 0.000 112.167 112.170 mp2_gpw_main 1 4.0 0.028 0.034 111.168 111.170 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.234 92.613 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.555 54.934 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.166 40.947 46.038 get_2c_integrals 1 6.0 0.008 0.010 36.701 37.506 integrate_v_rspace 273 8.0 0.442 0.456 24.574 29.496 pw_transfer 6555 10.6 0.374 0.395 26.749 27.296 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 25.369 26.008 grid_integrate_task_list 273 9.0 20.497 25.866 20.497 25.866 fft_wrap_pw1pw2_100 2178 12.4 1.121 1.303 22.917 23.539 compute_2c_integrals 1 7.0 0.002 0.003 19.001 19.002 rpa_ri_compute_en 1 5.0 0.020 0.021 18.817 18.958 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.606 18.739 mp2_eri_2c_integrate_gpw 1 9.0 2.370 2.410 18.603 18.735 cp_fm_cholesky_decompose 12 8.2 17.622 18.432 17.622 18.432 cholesky_decomp 1 7.0 0.000 0.000 16.542 17.355 fft3d_s 5443 13.4 16.124 16.458 16.145 16.480 ao_to_mo_and_store_B_mult_1 272 7.0 10.767 15.306 10.767 15.306 calculate_wavefunction 272 8.0 5.396 5.540 12.292 13.035 rpa_num_int 1 6.0 0.000 0.003 10.604 10.614 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.581 10.589 calc_mat_Q 8 8.0 0.000 0.000 9.452 9.530 contract_S_to_Q 8 9.0 0.000 0.000 8.873 8.948 calc_potential_gpw 544 9.5 0.005 0.005 8.177 8.666 parallel_gemm_fm 14 9.1 0.000 0.000 8.466 8.557 parallel_gemm_fm_cosma 14 10.1 8.466 8.557 8.466 8.557 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.071 8.269 potential_pw2rs 545 10.0 0.107 0.109 7.503 8.078 create_integ_mat 1 6.0 0.013 0.028 7.740 7.750 collocate_single_gaussian 272 10.0 0.039 0.041 7.356 7.557 array2fm 1 7.0 0.000 0.000 6.663 7.186 pw_scatter_s 2720 13.7 4.337 4.552 4.337 4.552 pw_gather_s 2722 13.2 3.391 3.625 3.391 3.625 array2fm_buffer_send 1 8.0 2.913 3.041 2.913 3.041 pw_poisson_solve 545 10.5 1.118 1.183 2.206 2.377 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.170406, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2811.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 0.033 0.041 423.480 423.481 farming_run 1 2.0 422.759 422.775 423.412 423.415 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223221E+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 9375917. 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 0.017 0.036 218.141 218.142 qs_energies 1 2.0 0.000 0.000 217.903 217.909 scf_env_do_scf 1 3.0 0.000 0.000 115.891 115.891 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.810 114.817 rebuild_ks_matrix 4 6.0 0.000 0.000 114.809 114.815 qs_ks_build_kohn_sham_matrix 4 7.0 0.061 0.068 114.809 114.815 hfx_ks_matrix 4 8.0 0.001 0.001 114.441 114.445 integrate_four_center 4 9.0 0.153 0.463 114.440 114.445 integrate_four_center_main 4 10.0 0.088 0.496 102.282 106.017 integrate_four_center_bin 264 11.0 102.195 105.820 102.195 105.820 mp2_main 1 3.0 0.000 0.000 101.717 101.723 mp2_gpw_main 1 4.0 0.056 0.089 100.820 100.830 init_scf_loop 1 4.0 0.000 0.000 97.142 97.142 mp2_ri_gpw_compute_in 1 5.0 0.065 0.072 74.005 75.006 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.766 54.759 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.158 41.495 46.363 integrate_v_rspace 95 8.0 0.395 0.556 27.997 32.713 pw_transfer 2240 10.6 0.143 0.164 29.519 30.001 fft_wrap_pw1pw2 1868 11.4 0.017 0.021 28.526 28.990 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.645 28.765 grid_integrate_task_list 95 9.0 23.401 28.324 23.401 28.324 ao_to_mo_and_store_B_mult_1 91 7.0 10.599 28.244 10.599 28.244 fft_wrap_pw1pw2_100 730 12.4 1.301 1.523 26.269 26.686 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.840 1.900 24.985 24.995 get_2c_integrals 1 6.0 0.000 0.000 20.147 20.184 compute_2c_integrals 1 7.0 0.003 0.004 19.133 19.144 compute_2c_integrals_loop_lm 1 8.0 0.003 0.009 18.646 18.967 mp2_eri_2c_integrate_gpw 1 9.0 1.731 1.817 18.643 18.966 fft3d_s 1823 13.4 18.485 18.833 18.499 18.847 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.747 18.747 calculate_wavefunction 91 8.0 2.002 2.036 9.606 9.855 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.580 8.772 9.338 potential_pw2rs 186 10.0 0.033 0.034 8.468 8.959 local_gemm 172 8.0 8.214 8.772 8.214 8.772 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.175 8.570 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.516 7.985 8.463 calc_potential_gpw 182 9.5 0.002 0.002 7.890 8.038 collocate_single_gaussian 91 10.0 0.017 0.025 7.766 8.024 mp_sync 37 10.5 4.113 7.584 4.113 7.584 integrate_four_center_load 4 10.0 0.000 0.000 6.768 6.773 hfx_load_balance 1 11.0 0.000 0.000 6.768 6.773 mp_sendrecv_dm3 2068 8.0 6.018 6.500 6.018 6.500 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.396 6.342 6.396 pw_gather_s 912 13.2 4.489 4.942 4.489 4.942 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.828963, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1479.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 452.558848E+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 813300. 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 0.022 0.043 56.397 56.399 qs_mol_dyn_low 1 2.0 0.004 0.007 56.013 56.022 qs_forces 11 3.9 0.003 0.005 55.942 55.943 qs_energies 11 4.9 0.002 0.008 54.340 54.356 scf_env_do_scf 11 5.9 0.000 0.001 47.735 47.735 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 45.518 45.518 qs_scf_new_mos 108 7.5 0.000 0.000 34.913 35.201 qs_scf_loop_do_ot 108 8.5 0.000 0.000 34.913 35.201 dbcsr_multiply_generic 2286 12.5 0.093 0.097 34.628 34.966 ot_scf_mini 108 9.5 0.002 0.002 33.148 33.317 multiply_cannon 2286 13.5 0.196 0.210 26.706 28.204 multiply_cannon_loop 2286 14.5 1.830 1.937 25.934 27.485 velocity_verlet 10 3.0 0.001 0.002 27.327 27.328 ot_mini 108 10.5 0.001 0.003 19.769 19.999 qs_ot_get_derivative 108 11.5 0.001 0.001 16.742 16.906 mp_waitall_1 245248 16.5 8.754 15.067 8.754 15.067 multiply_cannon_metrocomm3 54864 15.5 0.072 0.080 6.122 13.087 multiply_cannon_multrec 54864 15.5 3.624 5.669 7.789 11.113 qs_ot_get_p 119 10.4 0.001 0.001 8.518 8.824 rebuild_ks_matrix 119 8.3 0.000 0.000 8.189 8.322 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.015 8.189 8.322 mp_sum_l 7287 12.8 5.638 7.357 5.638 7.357 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.196 7.312 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.908 6.361 multiply_cannon_sync_h2d 54864 15.5 5.093 6.329 5.093 6.329 dbcsr_mm_accdrv_process 76910 16.1 1.846 2.905 4.078 5.814 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.567 5.665 qs_ot_p2m_diag 50 11.0 0.004 0.007 5.549 5.617 init_scf_run 11 5.9 0.000 0.001 5.189 5.189 scf_env_initial_rho_setup 11 6.9 0.000 0.002 5.188 5.189 sum_up_and_integrate 119 10.3 0.012 0.016 4.713 4.719 integrate_v_rspace 119 11.3 0.002 0.003 4.701 4.708 qs_rho_update_rho_low 119 7.7 0.001 0.002 4.490 4.651 calculate_rho_elec 119 8.7 0.011 0.017 4.490 4.650 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.629 4.629 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.386 4.387 cp_fm_redistribute_end 50 14.0 2.239 4.357 2.249 4.361 cp_fm_diag_elpa_base 50 14.0 2.106 4.233 2.110 4.240 calculate_dm_sparse 119 9.5 0.000 0.001 3.121 3.261 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.955 3.144 apply_single 119 13.6 0.000 0.000 2.955 3.144 acc_transpose_blocks 54864 15.5 0.237 0.265 2.376 2.960 multiply_cannon_metrocomm1 54864 15.5 0.057 0.064 1.784 2.957 calculate_first_density_matrix 1 7.0 0.001 0.006 2.877 2.880 jit_kernel_multiply 13 15.8 2.166 2.818 2.166 2.818 ot_diis_step 108 11.5 0.006 0.009 2.764 2.764 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.608 2.700 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.575 2.577 density_rs2pw 119 9.7 0.004 0.004 2.400 2.484 wfi_extrapolate 11 7.9 0.001 0.003 2.237 2.237 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.188 2.229 init_scf_loop 11 6.9 0.001 0.003 2.184 2.185 grid_integrate_task_list 119 12.3 2.003 2.099 2.003 2.099 potential_pw2rs 119 12.3 0.004 0.004 2.074 2.090 pw_transfer 1439 11.6 0.052 0.059 1.991 2.070 make_m2s 4572 13.5 0.054 0.057 1.989 2.054 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.916 1.998 mp_sum_d 4135 12.0 1.417 1.974 1.417 1.974 make_images 4572 14.5 0.133 0.138 1.906 1.969 mp_alltoall_d11v 2130 13.8 1.568 1.755 1.568 1.755 fft3d_ps 1201 14.6 0.374 0.479 1.631 1.705 transfer_rs2pw 487 10.6 0.005 0.006 1.497 1.591 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.533 1.559 fft_wrap_pw1pw2_140 487 13.2 0.140 0.156 1.464 1.543 transfer_pw2rs 487 13.2 0.006 0.006 1.472 1.484 mp_waitany 12084 13.8 1.309 1.471 1.309 1.471 acc_transpose_blocks_sync 164592 16.5 1.217 1.457 1.217 1.457 grid_collocate_task_list 119 9.7 1.355 1.429 1.355 1.429 acc_transpose_blocks_kernels 54864 16.5 0.250 0.385 0.873 1.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.399000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.250816E+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 866221. 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 0.025 0.077 42.419 42.423 qs_mol_dyn_low 1 2.0 0.003 0.005 42.088 42.098 qs_forces 11 3.9 0.004 0.012 42.007 42.008 qs_energies 11 4.9 0.002 0.005 40.256 40.262 scf_env_do_scf 11 5.9 0.001 0.003 34.736 34.737 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 31.831 31.831 dbcsr_multiply_generic 2286 12.5 0.101 0.108 23.098 23.545 qs_scf_new_mos 108 7.5 0.001 0.001 22.370 22.600 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.370 22.600 ot_scf_mini 108 9.5 0.003 0.004 21.390 21.556 velocity_verlet 10 3.0 0.001 0.002 20.155 20.156 multiply_cannon 2286 13.5 0.213 0.226 17.175 18.728 multiply_cannon_loop 2286 14.5 1.199 1.265 15.859 17.511 ot_mini 108 10.5 0.001 0.001 12.990 13.224 mp_waitall_1 200699 16.5 6.080 11.234 6.080 11.234 qs_ot_get_derivative 108 11.5 0.001 0.001 10.537 10.706 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.205 9.663 multiply_cannon_multrec 27432 15.5 1.805 4.274 6.127 8.888 rebuild_ks_matrix 119 8.3 0.000 0.000 7.278 7.440 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 7.278 7.440 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.413 6.561 dbcsr_mm_accdrv_process 47894 16.0 3.485 5.773 4.238 6.303 qs_ot_get_p 119 10.4 0.001 0.001 5.336 5.551 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.969 4.804 mp_sum_l 7287 12.8 2.387 4.528 2.387 4.528 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.132 4.172 calculate_rho_elec 119 8.7 0.021 0.024 4.131 4.172 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.036 4.132 apply_single 119 13.6 0.000 0.000 3.036 4.131 init_scf_run 11 5.9 0.000 0.001 4.129 4.129 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.128 4.129 sum_up_and_integrate 119 10.3 0.025 0.028 4.103 4.109 integrate_v_rspace 119 11.3 0.003 0.005 4.078 4.085 make_m2s 4572 13.5 0.053 0.056 3.096 3.462 qs_ot_p2m_diag 50 11.0 0.009 0.014 3.421 3.446 make_images 4572 14.5 0.206 0.244 3.008 3.377 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.982 2.984 init_scf_loop 11 6.9 0.001 0.006 2.871 2.872 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 2.609 2.697 cp_fm_diag_elpa 50 13.0 0.000 0.001 2.548 2.549 cp_fm_redistribute_end 50 14.0 1.285 2.499 1.290 2.502 density_rs2pw 119 9.7 0.004 0.006 2.399 2.471 cp_fm_diag_elpa_base 50 14.0 1.176 2.388 1.205 2.421 ot_diis_step 108 11.5 0.011 0.011 2.393 2.394 calculate_first_density_matrix 1 7.0 0.001 0.004 2.385 2.386 pw_transfer 1439 11.6 0.065 0.069 2.193 2.240 calculate_dm_sparse 119 9.5 0.001 0.001 2.133 2.213 multiply_cannon_sync_h2d 27432 15.5 1.645 2.152 1.645 2.152 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.102 2.151 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.006 2.009 acc_transpose_blocks 27432 15.5 0.118 0.124 1.626 1.968 grid_integrate_task_list 119 12.3 1.832 1.936 1.832 1.936 prepare_preconditioner 11 7.9 0.000 0.001 1.876 1.902 make_preconditioner 11 8.9 0.000 0.002 1.876 1.902 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.761 1.817 potential_pw2rs 119 12.3 0.006 0.007 1.804 1.817 make_images_data 4572 15.5 0.048 0.056 1.365 1.803 fft3d_ps 1201 14.6 0.524 0.594 1.738 1.781 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.716 1.767 mp_alltoall_d11v 2130 13.8 1.449 1.692 1.449 1.692 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.214 1.672 wfi_extrapolate 11 7.9 0.001 0.001 1.660 1.661 jit_kernel_multiply 8 16.2 0.694 1.598 0.694 1.598 fft_wrap_pw1pw2_140 487 13.2 0.159 0.170 1.540 1.586 transfer_rs2pw 487 10.6 0.005 0.006 1.447 1.526 grid_collocate_task_list 119 9.7 1.287 1.357 1.287 1.357 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.304 1.350 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.288 1.301 mp_allgather_i34 2286 14.5 0.733 1.187 0.733 1.187 transfer_pw2rs 487 13.2 0.004 0.006 1.150 1.162 mp_sum_d 4135 12.0 0.679 1.158 0.679 1.158 make_images_sizes 4572 15.5 0.005 0.005 0.856 1.145 mp_alltoall_i44 4572 16.5 0.851 1.141 0.851 1.141 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.057 1.058 mp_alltoall_z22v 1201 16.6 0.908 0.992 0.908 0.992 acc_transpose_blocks_sync 82296 16.5 0.821 0.950 0.821 0.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.929 0.943 cp_fm_cholesky_invert 11 10.9 0.891 0.898 0.891 0.898 acc_transpose_blocks_kernels 27432 16.5 0.190 0.281 0.659 0.868 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.423000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=2.299838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 520.065024E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.035 35.717 35.719 qs_mol_dyn_low 1 2.0 0.003 0.003 35.372 35.380 qs_forces 11 3.9 0.002 0.003 35.304 35.308 qs_energies 11 4.9 0.001 0.007 33.668 33.675 scf_env_do_scf 11 5.9 0.001 0.003 28.620 28.620 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.866 25.866 dbcsr_multiply_generic 2286 12.5 0.096 0.101 18.111 18.346 qs_scf_new_mos 108 7.5 0.001 0.001 17.379 17.396 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.379 17.395 velocity_verlet 10 3.0 0.001 0.002 16.837 16.839 ot_scf_mini 108 9.5 0.002 0.002 16.550 16.563 multiply_cannon 2286 13.5 0.194 0.199 13.937 15.082 multiply_cannon_loop 2286 14.5 0.860 0.900 13.008 14.243 ot_mini 108 10.5 0.001 0.001 9.989 10.014 qs_ot_get_derivative 108 11.5 0.001 0.001 8.389 8.403 multiply_cannon_multrec 18288 15.5 1.866 2.889 6.967 7.293 rebuild_ks_matrix 119 8.3 0.000 0.000 6.453 6.499 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.452 6.499 dbcsr_mm_accdrv_process 38222 16.0 4.931 5.746 5.003 5.814 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.711 5.756 mp_waitall_1 158411 16.6 3.172 4.613 3.172 4.613 qs_ot_get_p 119 10.4 0.001 0.001 4.167 4.196 sum_up_and_integrate 119 10.3 0.030 0.031 3.955 3.962 integrate_v_rspace 119 11.3 0.003 0.003 3.925 3.932 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.776 3.791 calculate_rho_elec 119 8.7 0.031 0.031 3.775 3.791 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.159 3.769 init_scf_run 11 5.9 0.000 0.001 3.767 3.768 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.767 3.767 qs_ot_p2m_diag 50 11.0 0.014 0.030 2.771 2.782 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.577 2.740 init_scf_loop 11 6.9 0.002 0.012 2.723 2.724 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.430 2.433 density_rs2pw 119 9.7 0.004 0.004 2.282 2.390 make_m2s 4572 13.5 0.045 0.047 2.240 2.385 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.068 2.382 apply_single 119 13.6 0.000 0.000 2.067 2.382 calculate_first_density_matrix 1 7.0 0.001 0.004 2.304 2.336 make_images 4572 14.5 0.192 0.205 2.154 2.300 pw_transfer 1439 11.6 0.064 0.069 2.115 2.152 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.061 2.074 cp_fm_diag_elpa_base 50 14.0 2.033 2.046 2.059 2.071 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.023 2.064 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 2.020 2.028 mp_sum_l 7287 12.8 1.552 2.018 1.552 2.018 calculate_dm_sparse 119 9.5 0.000 0.001 1.934 1.975 grid_integrate_task_list 119 12.3 1.796 1.897 1.796 1.897 prepare_preconditioner 11 7.9 0.000 0.000 1.885 1.888 make_preconditioner 11 8.9 0.000 0.001 1.885 1.888 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.739 1.821 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.807 1.809 potential_pw2rs 119 12.3 0.007 0.008 1.699 1.716 acc_transpose_blocks 18288 15.5 0.083 0.084 1.638 1.692 fft3d_ps 1201 14.6 0.529 0.547 1.592 1.635 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.578 1.601 ot_diis_step 108 11.5 0.011 0.012 1.562 1.562 fft_wrap_pw1pw2_140 487 13.2 0.210 0.217 1.513 1.545 transfer_rs2pw 487 10.6 0.005 0.005 1.330 1.453 wfi_extrapolate 11 7.9 0.001 0.001 1.346 1.346 grid_collocate_task_list 119 9.7 1.232 1.322 1.232 1.322 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.215 1.249 multiply_cannon_sync_h2d 18288 15.5 0.982 1.160 0.982 1.160 make_images_data 4572 15.5 0.048 0.052 0.932 1.126 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.069 1.112 transfer_pw2rs 487 13.2 0.004 0.004 1.063 1.081 mp_alltoall_d11v 2130 13.8 0.906 1.043 0.906 1.043 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.006 1.011 hybrid_alltoall_any 4725 16.4 0.058 0.115 0.805 0.990 mp_alltoall_z22v 1201 16.6 0.871 0.983 0.871 0.983 cp_fm_cholesky_invert 11 10.9 0.834 0.839 0.834 0.839 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.831 0.833 acc_transpose_blocks_kernels 18288 16.5 0.220 0.227 0.798 0.810 mp_allgather_i34 2286 14.5 0.378 0.788 0.378 0.788 acc_transpose_blocks_sync 54864 16.5 0.736 0.783 0.736 0.783 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.674 0.752 dbcsr_complete_redistribute 329 12.2 0.098 0.105 0.604 0.733 make_images_sizes 4572 15.5 0.005 0.005 0.550 0.728 mp_alltoall_i44 4572 16.5 0.545 0.723 0.545 0.723 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.447 0.719 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.719000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 553.328640E+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 0.020 0.035 39.480 39.481 qs_mol_dyn_low 1 2.0 0.003 0.004 39.208 39.217 qs_forces 11 3.9 0.003 0.011 39.138 39.145 qs_energies 11 4.9 0.001 0.007 37.362 37.374 scf_env_do_scf 11 5.9 0.001 0.001 32.110 32.111 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 28.276 28.276 dbcsr_multiply_generic 2286 12.5 0.098 0.103 20.868 20.998 velocity_verlet 10 3.0 0.002 0.002 20.092 20.094 qs_scf_new_mos 108 7.5 0.001 0.001 19.507 19.569 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.506 19.569 ot_scf_mini 108 9.5 0.002 0.003 18.424 18.475 multiply_cannon 2286 13.5 0.218 0.225 16.384 16.801 multiply_cannon_loop 2286 14.5 1.535 1.627 15.280 15.756 ot_mini 108 10.5 0.001 0.001 11.186 11.241 multiply_cannon_multrec 27432 15.5 2.458 3.138 9.007 9.321 qs_ot_get_derivative 108 11.5 0.001 0.001 9.250 9.302 dbcsr_mm_accdrv_process 47916 15.9 5.956 7.698 6.444 7.763 rebuild_ks_matrix 119 8.3 0.000 0.000 6.759 6.804 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.758 6.804 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.997 6.037 qs_ot_get_p 119 10.4 0.001 0.001 4.278 4.357 sum_up_and_integrate 119 10.3 0.035 0.037 3.874 3.883 integrate_v_rspace 119 11.3 0.003 0.004 3.839 3.848 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.329 3.827 init_scf_run 11 5.9 0.000 0.001 3.826 3.826 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.825 3.826 init_scf_loop 11 6.9 0.001 0.007 3.801 3.801 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.733 3.779 calculate_rho_elec 119 8.7 0.040 0.046 3.732 3.779 prepare_preconditioner 11 7.9 0.000 0.001 2.903 2.909 make_preconditioner 11 8.9 0.000 0.003 2.903 2.909 mp_waitall_1 137007 16.6 2.307 2.909 2.307 2.909 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.505 2.831 make_m2s 4572 13.5 0.055 0.057 2.711 2.800 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.252 2.701 apply_single 119 13.6 0.000 0.000 2.252 2.701 make_images 4572 14.5 0.273 0.334 2.601 2.689 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.646 2.660 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.571 2.598 acc_transpose_blocks 27432 15.5 0.124 0.129 2.436 2.574 density_rs2pw 119 9.7 0.004 0.004 2.175 2.306 calculate_first_density_matrix 1 7.0 0.000 0.002 2.289 2.291 calculate_dm_sparse 119 9.5 0.001 0.001 2.204 2.269 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.201 2.202 pw_transfer 1439 11.6 0.064 0.068 2.133 2.166 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.042 2.078 mp_sum_l 7287 12.8 1.354 1.975 1.354 1.975 grid_integrate_task_list 119 12.3 1.819 1.898 1.819 1.898 ot_diis_step 108 11.5 0.012 0.012 1.893 1.894 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.884 1.893 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.890 1.892 cp_fm_diag_elpa_base 50 14.0 1.846 1.865 1.881 1.891 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.661 1.679 fft_wrap_pw1pw2_140 487 13.2 0.245 0.258 1.604 1.644 potential_pw2rs 119 12.3 0.009 0.009 1.620 1.625 fft3d_ps 1201 14.6 0.555 0.608 1.561 1.588 acc_transpose_blocks_sync 82296 16.5 1.453 1.575 1.453 1.575 jit_kernel_multiply 8 15.8 0.420 1.490 0.420 1.490 wfi_extrapolate 11 7.9 0.001 0.001 1.476 1.476 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.840 1.449 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.371 1.391 transfer_rs2pw 487 10.6 0.004 0.005 1.198 1.341 grid_collocate_task_list 119 9.7 1.247 1.337 1.247 1.337 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.267 1.279 dbcsr_complete_redistribute 329 12.2 0.127 0.153 0.922 1.196 cp_fm_upper_to_full 72 14.2 0.827 1.179 0.827 1.179 make_images_data 4572 15.5 0.047 0.052 1.043 1.175 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.109 1.116 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.894 1.048 mp_alltoall_d11v 2130 13.8 0.925 1.029 0.925 1.029 transfer_pw2rs 487 13.2 0.004 0.004 0.991 0.996 cp_fm_cholesky_invert 11 10.9 0.960 0.964 0.960 0.964 mp_alltoall_z22v 1201 16.6 0.889 0.918 0.889 0.918 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.643 0.911 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.874 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.859 0.865 acc_transpose_blocks_kernels 27432 16.5 0.272 0.280 0.828 0.838 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.481000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.090909, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 619.454464E+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 0.017 0.033 35.450 35.451 qs_mol_dyn_low 1 2.0 0.003 0.003 35.215 35.225 qs_forces 11 3.9 0.002 0.002 35.148 35.150 qs_energies 11 4.9 0.001 0.001 33.302 33.308 scf_env_do_scf 11 5.9 0.001 0.002 28.091 28.091 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 24.734 24.735 velocity_verlet 10 3.0 0.003 0.004 18.124 18.127 dbcsr_multiply_generic 2286 12.5 0.091 0.095 15.068 15.298 qs_scf_new_mos 108 7.5 0.001 0.001 15.172 15.223 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.171 15.222 ot_scf_mini 108 9.5 0.002 0.002 14.343 14.376 multiply_cannon 2286 13.5 0.225 0.235 11.238 12.069 multiply_cannon_loop 2286 14.5 0.638 0.668 10.185 10.659 ot_mini 108 10.5 0.001 0.001 7.912 7.945 rebuild_ks_matrix 119 8.3 0.000 0.000 6.907 6.954 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.906 6.953 qs_ot_get_derivative 108 11.5 0.001 0.001 6.497 6.533 multiply_cannon_multrec 9144 15.5 1.703 1.930 5.975 6.252 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.171 6.214 sum_up_and_integrate 119 10.3 0.038 0.041 4.446 4.453 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.422 4.441 calculate_rho_elec 119 8.7 0.060 0.061 4.421 4.440 integrate_v_rspace 119 11.3 0.003 0.003 4.408 4.415 qs_ot_get_p 119 10.4 0.001 0.001 4.303 4.341 dbcsr_mm_accdrv_process 12550 15.8 3.520 4.174 4.158 4.243 mp_waitall_1 115863 16.7 3.095 3.826 3.095 3.826 init_scf_run 11 5.9 0.000 0.001 3.655 3.655 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.655 3.655 init_scf_loop 11 6.9 0.000 0.000 3.324 3.326 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.826 2.829 make_m2s 4572 13.5 0.035 0.036 2.641 2.804 make_images 4572 14.5 0.269 0.300 2.551 2.716 density_rs2pw 119 9.7 0.003 0.004 2.683 2.714 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.518 2.519 pw_transfer 1439 11.6 0.065 0.068 2.455 2.487 prepare_preconditioner 11 7.9 0.000 0.000 2.457 2.462 make_preconditioner 11 8.9 0.000 0.000 2.457 2.462 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.362 2.395 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.308 2.360 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.132 2.153 calculate_first_density_matrix 1 7.0 0.000 0.000 2.110 2.111 potential_pw2rs 119 12.3 0.010 0.011 2.083 2.106 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.092 2.099 cp_fm_diag_elpa_base 50 14.0 2.060 2.080 2.090 2.097 grid_integrate_task_list 119 12.3 1.936 1.999 1.936 1.999 calculate_dm_sparse 119 9.5 0.000 0.000 1.880 1.902 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.811 1.831 fft_wrap_pw1pw2_140 487 13.2 0.322 0.330 1.773 1.808 fft3d_ps 1201 14.6 0.562 0.574 1.777 1.801 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.651 1.654 transfer_rs2pw 487 10.6 0.004 0.004 1.518 1.559 make_images_data 4572 15.5 0.042 0.046 1.146 1.506 wfi_extrapolate 11 7.9 0.001 0.001 1.479 1.479 acc_transpose_blocks 9144 15.5 0.043 0.044 1.427 1.464 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.416 1.431 grid_collocate_task_list 119 9.7 1.354 1.416 1.354 1.416 hybrid_alltoall_any 4725 16.4 0.065 0.176 1.073 1.410 ot_diis_step 108 11.5 0.013 0.013 1.380 1.380 transfer_pw2rs 487 13.2 0.003 0.004 1.337 1.358 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.304 1.352 apply_single 119 13.6 0.000 0.000 1.304 1.352 jit_kernel_multiply 8 15.9 0.597 1.345 0.597 1.345 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.253 1.255 mp_alltoall_d11v 2130 13.8 1.114 1.246 1.114 1.246 cp_fm_cholesky_invert 11 10.9 1.239 1.242 1.239 1.242 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.171 1.178 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.897 1.166 mp_alltoall_z22v 1201 16.6 1.088 1.133 1.088 1.133 make_images_sizes 4572 15.5 0.005 0.005 0.715 1.056 mp_alltoall_i44 4572 16.5 0.710 1.051 0.710 1.051 mp_sum_l 7287 12.8 0.752 1.008 0.752 1.008 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.992 1.000 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.926 mp_sendrecv_dv 5355 12.7 0.875 0.900 0.875 0.900 mp_allgather_i34 2286 14.5 0.366 0.893 0.366 0.893 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.864 0.868 dbcsr_complete_redistribute 329 12.2 0.164 0.179 0.762 0.806 cp_fm_cholesky_decompose 22 10.9 0.754 0.757 0.754 0.757 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.704 0.756 acc_transpose_blocks_sync 27432 16.5 0.709 0.754 0.709 0.754 arnoldi_extremal 119 11.4 0.002 0.002 0.724 0.740 arnoldi_normal_ev 119 12.4 0.002 0.002 0.722 0.738 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=35.451000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=587.090909, yerr=5.484765 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 776.404992E+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 0.017 0.036 45.335 45.336 qs_mol_dyn_low 1 2.0 0.003 0.003 45.107 45.115 qs_forces 11 3.9 0.002 0.003 45.038 45.039 qs_energies 11 4.9 0.001 0.001 42.961 42.965 scf_env_do_scf 11 5.9 0.001 0.002 37.044 37.045 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 28.836 28.838 velocity_verlet 10 3.0 0.002 0.002 25.515 25.521 dbcsr_multiply_generic 2286 12.5 0.099 0.101 19.941 20.132 qs_scf_new_mos 108 7.5 0.001 0.001 18.848 18.947 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.847 18.946 ot_scf_mini 108 9.5 0.002 0.002 17.644 17.746 multiply_cannon 2286 13.5 0.296 0.304 15.331 16.323 multiply_cannon_loop 2286 14.5 0.866 0.880 13.949 14.980 ot_mini 108 10.5 0.001 0.001 10.467 10.587 multiply_cannon_multrec 9144 15.5 3.422 4.794 8.818 8.879 qs_ot_get_derivative 108 11.5 0.001 0.001 8.309 8.410 init_scf_loop 11 6.9 0.000 0.000 8.173 8.176 rebuild_ks_matrix 119 8.3 0.000 0.000 7.523 7.670 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.523 7.670 prepare_preconditioner 11 7.9 0.000 0.000 7.158 7.172 make_preconditioner 11 8.9 0.000 0.000 7.158 7.172 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.745 7.046 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.758 6.892 dbcsr_mm_accdrv_process 12550 15.8 4.428 5.806 5.250 6.537 cp_fm_upper_to_full 72 14.2 3.195 4.547 3.195 4.547 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.320 4.328 calculate_rho_elec 119 8.7 0.118 0.121 4.320 4.327 qs_ot_get_p 119 10.4 0.001 0.001 4.090 4.234 sum_up_and_integrate 119 10.3 0.064 0.065 4.103 4.108 integrate_v_rspace 119 11.3 0.004 0.004 4.038 4.044 mp_waitall_1 94719 16.7 2.757 3.865 2.757 3.865 init_scf_run 11 5.9 0.000 0.001 3.811 3.812 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.811 3.811 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.010 3.452 make_m2s 4572 13.5 0.039 0.039 2.788 2.982 dbcsr_complete_redistribute 329 12.2 0.286 0.290 2.061 2.879 make_images 4572 14.5 0.352 0.384 2.667 2.861 pw_transfer 1439 11.6 0.068 0.068 2.842 2.850 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.743 2.752 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.318 2.575 apply_single 119 13.6 0.000 0.000 2.318 2.574 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.696 2.516 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.460 2.462 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.475 2.442 density_rs2pw 119 9.7 0.004 0.004 2.275 2.319 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.263 2.314 calculate_dm_sparse 119 9.5 0.000 0.000 2.295 2.311 fft_wrap_pw1pw2_140 487 13.2 0.576 0.581 2.247 2.257 mp_alltoall_i22 627 13.8 1.462 2.254 1.462 2.254 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.408 2.219 calculate_first_density_matrix 1 7.0 0.000 0.000 2.206 2.207 grid_integrate_task_list 119 12.3 2.131 2.169 2.131 2.169 ot_diis_step 108 11.5 0.014 0.014 2.123 2.124 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.068 2.069 mp_sum_l 7287 12.8 1.281 2.000 1.281 2.000 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.996 1.996 fft3d_ps 1201 14.6 0.595 0.605 1.839 1.847 acc_transpose_blocks 9144 15.5 0.045 0.046 1.811 1.833 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.784 1.785 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.720 1.720 cp_fm_diag_elpa_base 50 14.0 1.569 1.620 1.717 1.718 cp_fm_cholesky_invert 11 10.9 1.674 1.679 1.674 1.679 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.637 1.662 grid_collocate_task_list 119 9.7 1.558 1.589 1.558 1.589 wfi_extrapolate 11 7.9 0.001 0.001 1.537 1.537 make_images_data 4572 15.5 0.046 0.049 1.234 1.507 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.249 1.505 potential_pw2rs 119 12.3 0.014 0.014 1.470 1.473 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.405 1.429 mp_alltoall_d11v 2130 13.8 1.325 1.391 1.325 1.391 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.270 1.278 mp_alltoall_z22v 1201 16.6 1.108 1.131 1.108 1.131 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.115 1.131 acc_transpose_blocks_sync 27432 16.5 1.101 1.124 1.101 1.124 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.989 1.032 jit_kernel_multiply 6 15.5 0.792 1.020 0.792 1.020 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.981 0.996 qs_create_task_list 11 7.9 0.001 0.001 0.941 0.951 generate_qs_task_list 11 8.9 0.367 0.385 0.940 0.950 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=45.336000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=728.636364, yerr=16.193561 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 500.219904E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.051 84.402 84.403 qs_mol_dyn_low 1 2.0 0.004 0.006 84.063 84.073 qs_forces 11 3.9 0.004 0.014 83.972 83.975 qs_energies 11 4.9 0.002 0.012 81.006 81.024 scf_env_do_scf 11 5.9 0.001 0.001 71.882 71.885 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 66.045 66.046 dbcsr_multiply_generic 2055 12.4 0.107 0.113 51.688 51.872 qs_scf_new_mos 99 7.5 0.000 0.001 48.455 48.570 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.454 48.569 ot_scf_mini 99 9.5 0.002 0.004 45.998 46.098 velocity_verlet 10 3.0 0.002 0.004 44.686 44.687 multiply_cannon 2055 13.4 0.186 0.193 42.829 43.624 multiply_cannon_loop 2055 14.4 1.788 1.827 41.757 42.601 ot_mini 99 10.5 0.001 0.002 27.108 27.210 qs_ot_get_derivative 99 11.5 0.001 0.003 20.235 20.362 multiply_cannon_multrec 49320 15.4 11.366 12.074 17.369 17.997 rebuild_ks_matrix 110 8.3 0.000 0.000 14.834 14.946 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.017 14.833 14.946 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.986 13.084 mp_waitall_1 220248 16.4 11.137 12.162 11.137 12.162 qs_ot_get_p 110 10.4 0.001 0.002 10.319 10.412 multiply_cannon_sync_h2d 49320 15.4 9.556 10.208 9.556 10.208 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.873 8.427 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 7.290 7.742 apply_single 110 13.6 0.000 0.001 7.290 7.742 multiply_cannon_metrocomm3 49320 15.4 0.083 0.087 6.658 7.684 sum_up_and_integrate 110 10.3 0.036 0.043 7.247 7.266 integrate_v_rspace 110 11.3 0.003 0.004 7.210 7.238 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.974 7.016 init_scf_run 11 5.9 0.000 0.001 6.980 6.981 scf_env_initial_rho_setup 11 6.9 0.000 0.002 6.980 6.981 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.667 6.839 calculate_rho_elec 110 8.6 0.021 0.025 6.667 6.839 ot_diis_step 99 11.5 0.006 0.009 6.643 6.643 dbcsr_mm_accdrv_process 87628 16.1 3.030 3.129 5.873 6.166 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.128 6.128 init_scf_loop 11 6.9 0.001 0.008 5.802 5.806 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.496 5.518 cp_fm_diag_elpa_base 48 14.0 5.481 5.504 5.494 5.517 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 5.354 5.421 mp_sum_l 6594 12.7 4.216 4.975 4.216 4.975 make_m2s 4110 13.4 0.061 0.065 4.195 4.301 make_images 4110 14.4 0.176 0.188 4.098 4.207 wfi_extrapolate 11 7.9 0.001 0.002 4.191 4.191 calculate_dm_sparse 110 9.5 0.001 0.001 3.838 3.939 density_rs2pw 110 9.6 0.004 0.005 3.637 3.835 multiply_cannon_metrocomm1 49320 15.4 0.067 0.070 2.474 3.673 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.633 3.639 prepare_preconditioner 11 7.9 0.000 0.000 3.543 3.567 make_preconditioner 11 8.9 0.001 0.004 3.543 3.566 pw_transfer 1331 11.6 0.055 0.065 3.402 3.492 grid_integrate_task_list 110 12.3 3.232 3.425 3.232 3.425 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.313 3.407 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.304 3.349 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.271 3.323 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 3.233 3.288 fft_wrap_pw1pw2_140 451 13.1 0.387 0.429 2.762 2.860 potential_pw2rs 110 12.3 0.006 0.006 2.792 2.821 mp_alltoall_d11v 2046 13.8 2.272 2.811 2.272 2.811 calculate_first_density_matrix 1 7.0 0.000 0.003 2.681 2.688 fft3d_ps 1111 14.6 0.793 0.884 2.611 2.680 acc_transpose_blocks 49320 15.4 0.220 0.228 2.576 2.642 jit_kernel_multiply 13 15.9 2.559 2.580 2.559 2.580 grid_collocate_task_list 110 9.6 2.159 2.254 2.159 2.254 transfer_rs2pw 451 10.6 0.005 0.006 2.056 2.235 mp_waitany 14300 13.8 1.873 2.119 1.873 2.119 make_images_data 4110 15.4 0.043 0.047 1.851 2.012 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.983 2.009 cp_fm_cholesky_invert 11 10.9 1.933 1.937 1.933 1.937 mp_sum_d 3889 11.9 1.442 1.911 1.442 1.911 transfer_pw2rs 451 13.1 0.006 0.007 1.839 1.856 hybrid_alltoall_any 4261 16.3 0.084 0.484 1.600 1.846 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.666 1.691 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.403000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.636364, yerr=2.739367 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 592.707584E+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 2988982. 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 0.021 0.036 71.521 71.522 qs_mol_dyn_low 1 2.0 0.004 0.005 71.221 71.232 qs_forces 11 3.9 0.003 0.004 71.149 71.151 qs_energies 11 4.9 0.002 0.006 67.780 67.783 scf_env_do_scf 11 5.9 0.001 0.001 58.871 58.874 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.829 50.830 dbcsr_multiply_generic 2055 12.4 0.115 0.120 38.482 38.632 velocity_verlet 10 3.0 0.002 0.005 37.247 37.248 qs_scf_new_mos 99 7.5 0.001 0.001 34.393 34.506 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.392 34.506 ot_scf_mini 99 9.5 0.003 0.003 32.702 32.804 multiply_cannon 2055 13.4 0.226 0.246 31.462 32.454 multiply_cannon_loop 2055 14.4 1.168 1.196 30.108 31.005 ot_mini 99 10.5 0.001 0.001 18.745 18.857 multiply_cannon_multrec 24660 15.4 6.980 8.591 14.060 15.567 rebuild_ks_matrix 110 8.3 0.000 0.000 13.916 14.048 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 13.916 14.048 qs_ot_get_derivative 99 11.5 0.001 0.001 12.927 13.029 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.263 12.373 mp_waitall_1 176588 16.5 7.746 10.392 7.746 10.392 init_scf_loop 11 6.9 0.001 0.006 8.003 8.004 multiply_cannon_metrocomm3 24660 15.4 0.071 0.074 5.105 7.872 multiply_cannon_sync_h2d 24660 15.4 6.424 7.643 6.424 7.643 qs_ot_get_p 110 10.4 0.001 0.002 7.220 7.351 dbcsr_mm_accdrv_process 52282 16.1 5.487 6.333 6.908 7.272 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.491 7.158 apply_single 110 13.6 0.000 0.001 6.491 7.158 sum_up_and_integrate 110 10.3 0.053 0.059 6.691 6.704 integrate_v_rspace 110 11.3 0.002 0.003 6.638 6.651 init_scf_run 11 5.9 0.000 0.001 6.457 6.458 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.457 6.458 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.229 6.237 calculate_rho_elec 110 8.6 0.039 0.047 6.228 6.237 prepare_preconditioner 11 7.9 0.000 0.001 5.924 5.942 make_preconditioner 11 8.9 0.001 0.002 5.924 5.942 ot_diis_step 99 11.5 0.010 0.010 5.770 5.770 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.484 5.648 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.832 5.540 qs_ot_p2m_diag 48 11.0 0.028 0.044 5.148 5.169 make_m2s 4110 13.4 0.058 0.061 4.530 5.007 make_images 4110 14.4 0.405 0.457 4.421 4.894 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.665 4.665 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.025 4.039 cp_fm_diag_elpa_base 48 14.0 3.970 3.993 4.022 4.035 pw_transfer 1331 11.6 0.066 0.075 3.809 3.967 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.702 3.861 wfi_extrapolate 11 7.9 0.001 0.001 3.681 3.682 density_rs2pw 110 9.6 0.004 0.005 3.446 3.624 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.440 3.504 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.436 3.439 grid_integrate_task_list 110 12.3 3.165 3.344 3.165 3.344 fft_wrap_pw1pw2_140 451 13.1 0.457 0.472 3.053 3.217 calculate_dm_sparse 110 9.5 0.001 0.001 3.008 3.034 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.973 3.022 fft3d_ps 1111 14.6 1.112 1.340 2.802 2.969 make_images_data 4110 15.4 0.049 0.053 2.399 2.895 hybrid_alltoall_any 4261 16.3 0.106 0.456 2.104 2.873 cp_fm_cholesky_invert 11 10.9 2.761 2.769 2.761 2.769 calculate_first_density_matrix 1 7.0 0.001 0.002 2.662 2.663 mp_sum_l 6594 12.7 1.878 2.537 1.878 2.537 potential_pw2rs 110 12.3 0.008 0.009 2.493 2.512 grid_collocate_task_list 110 9.6 2.166 2.358 2.166 2.358 mp_alltoall_d11v 2046 13.8 1.933 2.201 1.933 2.201 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.012 2.031 acc_transpose_blocks 24660 15.4 0.119 0.121 1.989 2.018 jit_kernel_multiply 10 16.4 1.053 1.944 1.053 1.944 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.911 1.914 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.813 1.831 transfer_rs2pw 451 10.6 0.007 0.007 1.637 1.779 mp_allgather_i34 2055 14.4 0.660 1.699 0.660 1.699 dbcsr_complete_redistribute 325 12.2 0.295 0.364 1.349 1.618 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.557 1.565 mp_alltoall_z22v 1111 16.6 1.410 1.507 1.410 1.507 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.389 1.494 cp_fm_cholesky_decompose 22 10.9 1.482 1.488 1.482 1.488 multiply_cannon_metrocomm4 22605 15.4 0.079 0.083 0.761 1.467 transfer_pw2rs 451 13.1 0.006 0.007 1.413 1.433 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.522000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.363636, yerr=7.498760 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 666.976256E+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 0.017 0.029 62.376 62.377 qs_mol_dyn_low 1 2.0 0.003 0.003 62.032 62.042 qs_forces 11 3.9 0.003 0.003 61.950 61.950 qs_energies 11 4.9 0.001 0.001 58.718 58.721 scf_env_do_scf 11 5.9 0.000 0.001 50.741 50.741 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.700 41.701 velocity_verlet 10 3.0 0.004 0.006 33.703 33.705 dbcsr_multiply_generic 2055 12.4 0.106 0.110 29.114 29.367 qs_scf_new_mos 99 7.5 0.001 0.001 26.668 26.761 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.668 26.760 ot_scf_mini 99 9.5 0.002 0.002 25.403 25.517 multiply_cannon 2055 13.4 0.212 0.221 22.542 23.720 multiply_cannon_loop 2055 14.4 0.815 0.848 21.322 22.407 ot_mini 99 10.5 0.001 0.001 14.084 14.197 rebuild_ks_matrix 110 8.3 0.000 0.000 12.385 12.519 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.385 12.519 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.910 11.029 multiply_cannon_multrec 16440 15.4 3.717 4.927 9.900 11.018 mp_waitall_1 139946 16.5 7.130 9.993 7.130 9.993 qs_ot_get_derivative 99 11.5 0.001 0.001 9.622 9.734 init_scf_loop 11 6.9 0.000 0.000 9.001 9.002 prepare_preconditioner 11 7.9 0.000 0.000 7.204 7.221 make_preconditioner 11 8.9 0.000 0.000 7.204 7.221 multiply_cannon_metrocomm3 16440 15.4 0.045 0.048 4.258 7.113 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.507 6.843 qs_ot_get_p 110 10.4 0.001 0.001 6.416 6.561 sum_up_and_integrate 110 10.3 0.061 0.061 6.487 6.502 integrate_v_rspace 110 11.3 0.003 0.003 6.426 6.441 dbcsr_mm_accdrv_process 34862 16.1 5.341 5.688 6.025 6.133 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.964 5.971 calculate_rho_elec 110 8.6 0.058 0.059 5.963 5.970 init_scf_run 11 5.9 0.000 0.001 5.550 5.550 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.550 5.550 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.874 5.374 apply_single 110 13.6 0.000 0.000 4.873 5.374 make_m2s 4110 13.4 0.050 0.052 4.485 4.835 make_images 4110 14.4 0.398 0.521 4.369 4.720 qs_ot_p2m_diag 48 11.0 0.041 0.044 4.593 4.597 ot_diis_step 99 11.5 0.011 0.011 4.431 4.431 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.201 4.201 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.337 3.904 multiply_cannon_sync_h2d 16440 15.4 3.248 3.890 3.248 3.890 pw_transfer 1331 11.6 0.065 0.073 3.711 3.719 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.604 3.614 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.582 3.591 cp_fm_diag_elpa_base 48 14.0 3.509 3.547 3.579 3.589 grid_integrate_task_list 110 12.3 3.194 3.376 3.194 3.376 density_rs2pw 110 9.6 0.004 0.005 3.178 3.343 wfi_extrapolate 11 7.9 0.001 0.001 3.103 3.103 fft_wrap_pw1pw2_140 451 13.1 0.576 0.583 3.054 3.067 cp_fm_cholesky_invert 11 10.9 2.962 2.969 2.962 2.969 make_images_data 4110 15.4 0.045 0.049 2.489 2.942 hybrid_alltoall_any 4261 16.3 0.109 0.383 2.198 2.853 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.806 2.808 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.565 2.634 calculate_dm_sparse 110 9.5 0.001 0.001 2.543 2.583 fft3d_ps 1111 14.6 1.092 1.101 2.549 2.558 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.448 2.495 grid_collocate_task_list 110 9.6 2.225 2.351 2.225 2.351 calculate_first_density_matrix 1 7.0 0.000 0.000 2.348 2.350 multiply_cannon_metrocomm4 14385 15.4 0.049 0.053 0.869 2.317 mp_alltoall_d11v 2046 13.8 1.910 2.308 1.910 2.308 potential_pw2rs 110 12.3 0.011 0.011 2.289 2.299 mp_irecv_dv 48980 15.7 0.794 2.185 0.794 2.185 mp_sum_l 6594 12.7 1.474 2.161 1.474 2.161 dbcsr_complete_redistribute 325 12.2 0.321 0.359 1.548 2.006 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.969 1.970 cp_fm_cholesky_decompose 22 10.9 1.739 1.765 1.739 1.765 cp_fm_upper_to_full 70 14.2 1.374 1.746 1.374 1.746 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.672 1.687 mp_allgather_i34 2055 14.4 0.535 1.668 0.535 1.668 acc_transpose_blocks 16440 15.4 0.080 0.082 1.585 1.652 transfer_rs2pw 451 10.6 0.005 0.006 1.407 1.599 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.038 1.489 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.374 1.485 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.470 1.481 mp_waitany 17072 13.8 1.135 1.343 1.135 1.343 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.308 1.316 transfer_pw2rs 451 13.1 0.005 0.005 1.289 1.297 rs_gather_matrices 110 12.3 0.139 0.152 0.892 1.278 mp_alltoall_z22v 1111 16.6 1.242 1.264 1.242 1.264 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.377000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.545455, yerr=9.277183 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 736.235520E+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 0.024 0.044 67.402 67.406 qs_mol_dyn_low 1 2.0 0.003 0.004 67.060 67.070 qs_forces 11 3.9 0.004 0.010 66.965 66.965 qs_energies 11 4.9 0.002 0.006 63.548 63.552 scf_env_do_scf 11 5.9 0.001 0.002 55.104 55.106 scf_env_do_scf_inner_loop 99 6.5 0.004 0.007 43.175 43.176 velocity_verlet 10 3.0 0.002 0.002 38.026 38.029 dbcsr_multiply_generic 2055 12.4 0.113 0.118 30.946 31.120 qs_scf_new_mos 99 7.5 0.001 0.001 28.261 28.357 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.260 28.356 ot_scf_mini 99 9.5 0.003 0.004 26.560 26.651 multiply_cannon 2055 13.4 0.240 0.262 23.703 24.751 multiply_cannon_loop 2055 14.4 1.418 1.470 22.103 22.645 ot_mini 99 10.5 0.001 0.001 14.987 15.100 multiply_cannon_multrec 24660 15.4 4.118 6.888 13.032 14.162 rebuild_ks_matrix 110 8.3 0.000 0.000 12.163 12.255 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.162 12.254 init_scf_loop 11 6.9 0.001 0.005 11.882 11.883 qs_ot_get_derivative 99 11.5 0.001 0.001 10.813 10.908 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.748 10.828 prepare_preconditioner 11 7.9 0.000 0.000 10.098 10.116 make_preconditioner 11 8.9 0.000 0.001 10.098 10.116 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.307 9.794 dbcsr_mm_accdrv_process 52304 16.0 7.706 9.227 8.754 9.719 qs_ot_get_p 110 10.4 0.001 0.001 6.393 6.537 sum_up_and_integrate 110 10.3 0.067 0.071 6.399 6.412 integrate_v_rspace 110 11.3 0.003 0.005 6.331 6.346 mp_waitall_1 121746 16.5 4.219 6.164 4.219 6.164 make_m2s 4110 13.4 0.061 0.062 5.550 6.036 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.022 6.033 calculate_rho_elec 110 8.6 0.078 0.081 6.021 6.033 make_images 4110 14.4 0.576 0.698 5.407 5.889 init_scf_run 11 5.9 0.000 0.001 5.617 5.617 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.616 5.617 cp_fm_upper_to_full 70 14.2 3.354 4.885 3.354 4.885 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.403 4.418 ot_diis_step 99 11.5 0.011 0.011 4.135 4.135 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.055 4.125 apply_single 110 13.6 0.000 0.000 4.055 4.125 dbcsr_complete_redistribute 325 12.2 0.423 0.469 2.724 3.890 pw_transfer 1331 11.6 0.065 0.075 3.792 3.828 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.821 3.821 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.686 3.725 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.581 3.632 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.442 3.494 grid_integrate_task_list 110 12.3 3.275 3.444 3.275 3.444 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.167 3.320 density_rs2pw 110 9.6 0.004 0.004 3.108 3.301 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.238 3.248 cp_fm_diag_elpa_base 48 14.0 3.081 3.136 3.236 3.246 make_images_data 4110 15.4 0.049 0.053 2.704 3.202 hybrid_alltoall_any 4261 16.3 0.123 0.458 2.325 3.166 fft_wrap_pw1pw2_140 451 13.1 0.606 0.629 3.116 3.160 wfi_extrapolate 11 7.9 0.001 0.001 3.060 3.060 calculate_dm_sparse 110 9.5 0.001 0.001 3.009 3.043 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.294 2.925 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.782 2.915 mp_alltoall_i22 605 13.7 1.691 2.851 1.691 2.851 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.849 2.850 cp_fm_cholesky_invert 11 10.9 2.825 2.833 2.825 2.833 fft3d_ps 1111 14.6 1.087 1.120 2.572 2.586 multiply_cannon_sync_h2d 24660 15.4 2.384 2.579 2.384 2.579 acc_transpose_blocks 24660 15.4 0.118 0.122 2.441 2.518 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.467 2.501 calculate_first_density_matrix 1 7.0 0.001 0.003 2.457 2.460 grid_collocate_task_list 110 9.6 2.261 2.393 2.261 2.393 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.286 2.288 potential_pw2rs 110 12.3 0.012 0.013 2.148 2.155 mp_alltoall_d11v 2046 13.8 1.869 2.016 1.869 2.016 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.822 1.855 cp_fm_cholesky_decompose 22 10.9 1.730 1.795 1.730 1.795 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.706 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.660 1.670 mp_allgather_i34 2055 14.4 0.685 1.597 0.685 1.597 mp_sum_l 6594 12.7 1.041 1.592 1.041 1.592 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.561 1.579 multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.831 1.513 transfer_rs2pw 451 10.6 0.005 0.006 1.308 1.511 acc_transpose_blocks_sync 73980 16.4 1.415 1.488 1.415 1.488 jit_kernel_multiply 8 15.8 0.697 1.439 0.697 1.439 mp_irecv_dv 62702 16.1 0.725 1.428 0.725 1.428 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.406000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.000000, yerr=9.676588 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 851.275776E+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 0.022 0.039 59.041 59.043 qs_mol_dyn_low 1 2.0 0.003 0.003 58.754 58.764 qs_forces 11 3.9 0.003 0.003 58.682 58.683 qs_energies 11 4.9 0.001 0.001 54.966 54.971 scf_env_do_scf 11 5.9 0.000 0.001 46.515 46.515 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 38.011 38.012 velocity_verlet 10 3.0 0.002 0.002 33.035 33.038 dbcsr_multiply_generic 2055 12.4 0.105 0.110 24.035 24.214 qs_scf_new_mos 99 7.5 0.001 0.001 23.079 23.137 qs_scf_loop_do_ot 99 8.5 0.001 0.001 23.079 23.136 ot_scf_mini 99 9.5 0.002 0.002 21.788 21.829 multiply_cannon 2055 13.4 0.239 0.256 17.979 19.210 multiply_cannon_loop 2055 14.4 0.604 0.628 16.624 16.951 rebuild_ks_matrix 110 8.3 0.000 0.000 11.857 11.897 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.857 11.896 ot_mini 99 10.5 0.001 0.001 11.511 11.552 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.544 10.576 multiply_cannon_multrec 8220 15.4 3.186 4.757 7.590 8.765 init_scf_loop 11 6.9 0.000 0.000 8.446 8.447 mp_waitall_1 103326 16.6 6.305 7.938 6.305 7.938 qs_ot_get_derivative 99 11.5 0.001 0.001 7.673 7.715 prepare_preconditioner 11 7.9 0.000 0.000 6.757 6.761 make_preconditioner 11 8.9 0.000 0.000 6.757 6.761 sum_up_and_integrate 110 10.3 0.080 0.082 6.437 6.450 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.324 6.401 integrate_v_rspace 110 11.3 0.003 0.003 6.357 6.368 qs_ot_get_p 110 10.4 0.001 0.001 6.222 6.278 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.199 6.216 calculate_rho_elec 110 8.6 0.114 0.114 6.199 6.215 init_scf_run 11 5.9 0.000 0.001 5.266 5.267 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.266 5.266 dbcsr_mm_accdrv_process 17442 15.9 2.995 3.835 4.263 5.241 make_m2s 4110 13.4 0.039 0.040 4.470 4.726 make_images 4110 14.4 0.647 0.707 4.339 4.595 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.578 4.583 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.177 4.425 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.211 4.212 pw_transfer 1331 11.6 0.065 0.071 4.029 4.043 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.922 3.941 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.839 3.892 apply_single 110 13.6 0.000 0.000 3.839 3.892 ot_diis_step 99 11.5 0.012 0.012 3.805 3.805 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.538 3.546 cp_fm_diag_elpa_base 48 14.0 3.481 3.508 3.536 3.544 cp_fm_cholesky_invert 11 10.9 3.509 3.514 3.509 3.514 grid_integrate_task_list 110 12.3 3.391 3.489 3.391 3.489 fft_wrap_pw1pw2_140 451 13.1 0.775 0.787 3.321 3.342 density_rs2pw 110 9.6 0.004 0.004 3.141 3.226 wfi_extrapolate 11 7.9 0.001 0.001 2.872 2.872 hybrid_alltoall_any 4261 16.3 0.200 0.851 2.349 2.813 make_images_data 4110 15.4 0.041 0.046 2.336 2.727 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.685 2.685 fft3d_ps 1111 14.6 1.137 1.153 2.589 2.604 calculate_dm_sparse 110 9.5 0.001 0.001 2.532 2.567 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.557 2.559 grid_collocate_task_list 110 9.6 2.367 2.499 2.367 2.499 multiply_cannon_sync_h2d 8220 15.4 2.345 2.470 2.345 2.470 calculate_first_density_matrix 1 7.0 0.000 0.000 2.295 2.296 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.211 2.240 potential_pw2rs 110 12.3 0.015 0.015 2.149 2.159 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.133 2.150 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.099 2.122 mp_alltoall_d11v 2046 13.8 1.942 2.051 1.942 2.051 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.787 2.001 cp_fm_cholesky_decompose 22 10.9 1.770 1.787 1.770 1.787 dbcsr_complete_redistribute 325 12.2 0.556 0.590 1.607 1.693 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.650 1.656 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.514 1.628 mp_allgather_i34 2055 14.4 0.525 1.606 0.525 1.606 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.458 1.470 acc_transpose_blocks 8220 15.4 0.041 0.041 1.359 1.402 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.351 1.380 transfer_rs2pw 451 10.6 0.005 0.005 1.244 1.363 qs_create_task_list 11 7.9 0.001 0.001 1.229 1.325 generate_qs_task_list 11 8.9 0.373 0.441 1.228 1.325 multiply_cannon_metrocomm4 6165 15.4 0.019 0.021 0.475 1.291 mp_irecv_dv 24056 15.7 0.448 1.246 0.448 1.246 mp_alltoall_z22v 1111 16.6 1.216 1.243 1.216 1.243 jit_kernel_multiply 7 15.8 0.948 1.196 0.948 1.196 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=59.043000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=801.636364, yerr=14.536929 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 1.378984E+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 0.023 0.060 88.282 88.284 qs_mol_dyn_low 1 2.0 0.003 0.004 87.938 87.949 qs_forces 11 3.9 0.003 0.003 87.868 87.870 qs_energies 11 4.9 0.001 0.001 83.739 83.742 scf_env_do_scf 11 5.9 0.001 0.001 73.643 73.644 velocity_verlet 10 3.0 0.002 0.002 56.030 56.036 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.267 45.268 dbcsr_multiply_generic 2055 12.4 0.119 0.125 29.674 29.784 init_scf_loop 11 6.9 0.000 0.000 28.303 28.305 qs_scf_new_mos 99 7.5 0.001 0.001 27.702 27.740 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.701 27.739 prepare_preconditioner 11 7.9 0.000 0.000 26.295 26.303 make_preconditioner 11 8.9 0.000 0.000 26.295 26.303 ot_scf_mini 99 9.5 0.002 0.002 25.888 25.917 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.572 25.783 multiply_cannon 2055 13.4 0.332 0.360 22.371 23.144 multiply_cannon_loop 2055 14.4 0.814 0.825 20.577 20.879 cp_fm_upper_to_full 70 14.2 12.652 18.123 12.652 18.123 ot_mini 99 10.5 0.001 0.001 14.268 14.298 rebuild_ks_matrix 110 8.3 0.000 0.001 13.812 13.851 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.812 13.850 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.529 12.564 dbcsr_complete_redistribute 325 12.2 1.023 1.051 7.343 10.483 multiply_cannon_multrec 8220 15.4 4.082 4.224 9.760 9.886 qs_ot_get_derivative 99 11.5 0.001 0.001 9.679 9.710 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.300 9.434 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.708 8.806 mp_alltoall_i22 605 13.7 5.355 8.512 5.355 8.512 mp_waitall_1 84994 16.7 7.579 8.396 7.579 8.396 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.209 7.241 calculate_rho_elec 110 8.6 0.225 0.225 7.208 7.240 sum_up_and_integrate 110 10.3 0.150 0.152 6.963 6.977 integrate_v_rspace 110 11.3 0.004 0.004 6.812 6.827 qs_ot_get_p 110 10.4 0.001 0.001 6.280 6.316 make_m2s 4110 13.4 0.045 0.045 5.532 6.010 make_images 4110 14.4 0.886 0.938 5.342 5.819 init_scf_run 11 5.9 0.000 0.001 5.792 5.793 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.792 5.792 dbcsr_mm_accdrv_process 11614 15.7 3.888 4.459 5.529 5.742 cp_fm_cholesky_invert 11 10.9 5.324 5.328 5.324 5.328 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.725 5.196 apply_single 110 13.6 0.000 0.000 4.725 5.196 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.790 5.067 pw_transfer 1331 11.6 0.075 0.075 5.037 5.044 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.920 4.927 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.629 4.636 ot_diis_step 99 11.5 0.015 0.015 4.572 4.572 fft_wrap_pw1pw2_140 451 13.1 1.276 1.282 4.259 4.269 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.099 4.099 grid_integrate_task_list 110 12.3 3.682 3.748 3.682 3.748 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.674 3.676 density_rs2pw 110 9.6 0.004 0.004 3.652 3.675 hybrid_alltoall_any 4261 16.3 0.263 0.564 2.900 3.655 make_images_data 4110 15.4 0.045 0.049 2.892 3.554 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.037 3.495 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.467 3.467 cp_fm_diag_elpa_base 48 14.0 2.913 3.127 3.463 3.463 wfi_extrapolate 11 7.9 0.001 0.001 3.388 3.388 calculate_dm_sparse 110 9.5 0.001 0.001 3.196 3.219 multiply_cannon_sync_h2d 8220 15.4 3.142 3.168 3.142 3.168 fft3d_ps 1111 14.6 1.306 1.328 2.976 2.985 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.907 2.909 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.730 2.748 grid_collocate_task_list 110 9.6 2.672 2.704 2.672 2.704 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.384 2.403 potential_pw2rs 110 12.3 0.021 0.021 2.321 2.326 calculate_first_density_matrix 1 7.0 0.000 0.000 2.284 2.286 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.188 2.253 mp_alltoall_d11v 2046 13.8 2.142 2.212 2.142 2.212 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.170 cp_fm_cholesky_decompose 22 10.9 2.073 2.087 2.073 2.087 qs_create_task_list 11 7.9 0.001 0.001 1.886 1.932 generate_qs_task_list 11 8.9 0.730 0.783 1.885 1.931 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.883 1.887 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.820 1.862 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.284000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1248.818182, yerr=57.374081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.617216E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 57647. MP_Allreduce 11104 795. MP_Sync 87 MP_Alltoall 2226 2523508. 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 0.015 0.032 212.562 212.563 qs_mol_dyn_low 1 2.0 0.004 0.004 212.112 212.127 qs_forces 11 3.9 0.005 0.005 212.021 212.022 qs_energies 11 4.9 0.001 0.001 206.380 206.399 scf_env_do_scf 11 5.9 0.001 0.001 189.587 189.591 scf_env_do_scf_inner_loop 117 6.6 0.003 0.007 168.543 168.545 qs_scf_new_mos 117 7.6 0.001 0.001 128.611 128.798 qs_scf_loop_do_ot 117 8.6 0.001 0.001 128.610 128.797 dbcsr_multiply_generic 2507 12.6 0.180 0.184 127.050 127.810 velocity_verlet 10 3.0 0.001 0.002 126.573 126.574 ot_scf_mini 117 9.6 0.003 0.003 121.941 122.122 multiply_cannon 2507 13.6 0.240 0.248 102.116 103.704 multiply_cannon_loop 2507 14.6 2.429 2.487 99.838 101.517 ot_mini 117 10.6 0.001 0.001 68.034 68.233 qs_ot_get_derivative 117 11.6 0.001 0.001 43.166 43.325 multiply_cannon_multrec 60168 15.6 31.711 33.669 41.554 43.165 rebuild_ks_matrix 128 8.3 0.001 0.001 33.862 34.014 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.862 34.014 mp_waitall_1 267128 16.5 29.610 33.429 29.610 33.429 qs_ot_get_p 128 10.4 0.001 0.001 31.793 32.047 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.422 30.562 multiply_cannon_sync_h2d 60168 15.6 26.134 28.086 26.134 28.086 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.353 25.190 apply_single 128 13.6 0.001 0.001 24.353 25.190 qs_ot_p2m_diag 83 11.4 0.079 0.091 24.996 25.060 ot_diis_step 117 11.6 0.008 0.008 24.609 24.611 cp_dbcsr_syevd 83 12.4 0.005 0.005 22.205 22.206 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.928 21.111 init_scf_loop 11 6.9 0.000 0.000 20.963 20.964 cp_fm_diag_elpa 83 13.4 0.000 0.000 19.086 19.119 cp_fm_diag_elpa_base 83 14.4 19.004 19.047 19.081 19.115 multiply_cannon_metrocomm3 60168 15.6 0.117 0.121 16.419 18.561 prepare_preconditioner 11 7.9 0.000 0.000 16.349 16.395 make_preconditioner 11 8.9 0.000 0.000 16.348 16.395 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.555 15.770 make_m2s 5014 13.6 0.105 0.115 14.187 14.533 make_images 5014 14.6 0.398 0.419 14.004 14.362 sum_up_and_integrate 128 10.3 0.089 0.106 14.287 14.302 integrate_v_rspace 128 11.3 0.004 0.005 14.197 14.215 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.446 13.553 calculate_rho_elec 128 8.7 0.045 0.064 13.445 13.553 init_scf_run 11 5.9 0.000 0.001 12.627 12.628 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.627 12.627 mp_sum_l 7950 12.9 9.490 10.605 9.490 10.605 dbcsr_mm_accdrv_process 124484 16.2 4.773 4.913 9.411 9.940 cp_fm_cholesky_invert 11 10.9 9.397 9.406 9.397 9.406 wfi_extrapolate 11 7.9 0.001 0.001 9.251 9.251 calculate_dm_sparse 128 9.5 0.001 0.001 8.490 8.621 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.356 8.511 multiply_cannon_metrocomm1 60168 15.6 0.098 0.102 6.471 8.209 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.015 8.142 pw_transfer 1547 11.6 0.074 0.087 7.949 8.141 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.745 7.939 make_images_data 5014 15.6 0.067 0.072 6.890 7.751 density_rs2pw 128 9.7 0.006 0.007 7.099 7.625 grid_integrate_task_list 128 12.3 7.053 7.456 7.053 7.456 hybrid_alltoall_any 5200 16.5 0.295 2.268 6.029 7.162 fft_wrap_pw1pw2_140 523 13.2 1.132 1.179 6.634 6.821 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.731 6.744 fft3d_ps 1291 14.7 2.195 2.835 5.744 6.079 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.816 5.906 mp_alltoall_d11v 2415 14.1 4.434 5.641 4.434 5.641 grid_collocate_task_list 128 9.7 4.838 5.210 4.838 5.210 potential_pw2rs 128 12.3 0.009 0.010 4.745 4.771 cp_fm_cholesky_decompose 22 10.9 4.715 4.728 4.715 4.728 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=212.563000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.363636, yerr=5.756778 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+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 6755939872 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 840.978432E+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 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11083 960. MP_Sync 87 MP_Alltoall 1969 6326712. 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 0.020 0.042 194.760 194.762 qs_mol_dyn_low 1 2.0 0.004 0.004 194.332 194.348 qs_forces 11 3.9 0.007 0.014 194.242 194.243 qs_energies 11 4.9 0.003 0.017 187.458 187.470 scf_env_do_scf 11 5.9 0.001 0.003 170.928 170.938 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 137.274 137.276 velocity_verlet 10 3.0 0.001 0.002 121.959 121.961 dbcsr_multiply_generic 2507 12.6 0.190 0.195 97.922 99.272 qs_scf_new_mos 117 7.6 0.001 0.001 98.225 98.717 qs_scf_loop_do_ot 117 8.6 0.001 0.001 98.224 98.716 ot_scf_mini 117 9.6 0.004 0.004 93.394 93.983 multiply_cannon 2507 13.6 0.503 0.556 77.173 82.279 multiply_cannon_loop 2507 14.6 1.578 1.648 73.779 76.548 ot_mini 117 10.6 0.001 0.001 51.055 51.591 mp_waitall_1 214728 16.6 24.733 38.801 24.733 38.801 multiply_cannon_multrec 30084 15.6 20.697 24.495 31.282 35.384 init_scf_loop 11 6.9 0.001 0.002 33.558 33.559 rebuild_ks_matrix 128 8.3 0.001 0.001 32.528 33.222 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.527 33.221 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.271 29.902 multiply_cannon_metrocomm3 30084 15.6 0.096 0.103 16.037 29.620 qs_ot_get_derivative 117 11.6 0.001 0.001 28.795 29.382 prepare_preconditioner 11 7.9 0.000 0.000 29.234 29.294 make_preconditioner 11 8.9 0.000 0.000 29.234 29.294 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.909 28.438 qs_ot_get_p 128 10.4 0.001 0.001 24.321 25.024 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.331 23.583 apply_single 128 13.6 0.001 0.001 22.331 23.583 ot_diis_step 117 11.6 0.014 0.015 22.082 22.084 multiply_cannon_sync_h2d 30084 15.6 17.708 19.747 17.708 19.747 qs_ot_p2m_diag 83 11.4 0.188 0.216 19.248 19.293 cp_dbcsr_syevd 83 12.4 0.006 0.006 17.981 17.983 cp_fm_cholesky_invert 11 10.9 17.109 17.123 17.109 17.123 make_m2s 5014 13.6 0.089 0.094 14.586 16.094 make_images 5014 14.6 1.171 1.377 14.377 15.885 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.570 14.601 cp_fm_diag_elpa_base 83 14.4 14.304 14.413 14.563 14.590 sum_up_and_integrate 128 10.3 0.116 0.135 14.301 14.329 integrate_v_rspace 128 11.3 0.004 0.008 14.184 14.219 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.654 13.686 calculate_rho_elec 128 8.7 0.087 0.104 13.654 13.685 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.503 11.958 init_scf_run 11 5.9 0.000 0.001 11.598 11.601 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.598 11.600 multiply_cannon_metrocomm4 27577 15.6 0.107 0.122 3.942 11.114 mp_irecv_dv 69486 16.3 3.734 10.707 3.734 10.707 dbcsr_mm_accdrv_process 62242 16.2 5.444 6.491 10.039 10.611 make_images_data 5014 15.6 0.068 0.075 8.530 10.312 hybrid_alltoall_any 5200 16.5 0.352 1.530 7.289 9.735 pw_transfer 1547 11.6 0.084 0.102 8.815 8.875 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.591 8.653 wfi_extrapolate 11 7.9 0.001 0.001 8.463 8.463 density_rs2pw 128 9.7 0.006 0.007 7.341 7.966 grid_integrate_task_list 128 12.3 7.192 7.634 7.192 7.634 fft_wrap_pw1pw2_140 523 13.2 1.225 1.256 7.521 7.596 cp_fm_cholesky_decompose 22 10.9 7.169 7.258 7.169 7.258 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.322 7.163 calculate_dm_sparse 128 9.5 0.001 0.002 6.495 6.651 mp_sum_l 7950 12.9 4.363 6.274 4.363 6.274 fft3d_ps 1291 14.7 2.837 3.008 6.138 6.184 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.129 6.137 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.453 5.511 grid_collocate_task_list 128 9.7 5.009 5.412 5.009 5.412 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.188 5.405 mp_allgather_i34 2507 14.6 1.918 5.138 1.918 5.138 mp_alltoall_d11v 2415 14.1 4.272 4.852 4.272 4.852 potential_pw2rs 128 12.3 0.015 0.018 4.751 4.775 dbcsr_complete_redistribute 395 12.7 0.775 0.890 3.382 4.253 mp_sum_d 4470 12.1 2.717 4.020 2.717 4.020 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.762000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.363636, yerr=4.073701 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 961.425408E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57952. MP_Allreduce 11127 998. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.089 173.140 173.143 qs_mol_dyn_low 1 2.0 0.007 0.009 172.629 172.642 qs_forces 11 3.9 0.012 0.023 172.528 172.535 qs_energies 11 4.9 0.002 0.006 165.989 166.008 scf_env_do_scf 11 5.9 0.001 0.001 150.538 150.539 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 115.972 115.973 velocity_verlet 10 3.0 0.002 0.002 111.178 111.180 dbcsr_multiply_generic 2507 12.6 0.179 0.183 81.326 82.422 qs_scf_new_mos 117 7.6 0.001 0.001 79.179 79.603 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.178 79.603 ot_scf_mini 117 9.6 0.003 0.004 74.956 75.395 multiply_cannon 2507 13.6 0.507 0.525 61.714 66.598 multiply_cannon_loop 2507 14.6 1.142 1.201 59.055 61.523 ot_mini 117 10.6 0.001 0.001 42.259 42.693 init_scf_loop 11 6.9 0.001 0.003 34.470 34.474 mp_waitall_1 170520 16.6 24.652 33.825 24.652 33.825 rebuild_ks_matrix 128 8.3 0.001 0.001 30.044 30.580 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.043 30.580 prepare_preconditioner 11 7.9 0.000 0.000 30.486 30.547 make_preconditioner 11 8.9 0.000 0.001 30.486 30.547 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.098 29.487 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.085 27.571 multiply_cannon_multrec 20056 15.6 12.987 16.276 22.356 25.569 multiply_cannon_metrocomm3 20056 15.6 0.062 0.067 15.333 24.498 qs_ot_get_derivative 117 11.6 0.001 0.002 22.597 23.046 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.805 20.748 apply_single 128 13.6 0.001 0.001 19.804 20.747 ot_diis_step 117 11.6 0.018 0.018 19.553 19.554 qs_ot_get_p 128 10.4 0.001 0.002 18.134 18.681 make_m2s 5014 13.6 0.080 0.086 14.668 15.456 multiply_cannon_sync_h2d 20056 15.6 13.499 15.344 13.499 15.344 make_images 5014 14.6 1.153 1.242 14.435 15.227 cp_fm_cholesky_invert 11 10.9 14.163 14.172 14.163 14.172 qs_ot_p2m_diag 83 11.4 0.266 0.271 13.978 13.987 sum_up_and_integrate 128 10.3 0.132 0.146 13.941 13.972 integrate_v_rspace 128 11.3 0.004 0.007 13.809 13.838 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.405 13.445 calculate_rho_elec 128 8.7 0.130 0.145 13.405 13.444 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.930 12.931 init_scf_run 11 5.9 0.000 0.001 10.409 10.410 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.409 10.409 make_images_data 5014 15.6 0.063 0.073 8.847 10.021 cp_fm_diag_elpa 83 13.4 0.000 0.001 9.801 9.820 cp_fm_diag_elpa_base 83 14.4 9.400 9.537 9.798 9.816 multiply_cannon_metrocomm4 17549 15.6 0.068 0.077 3.520 9.626 hybrid_alltoall_any 5200 16.5 0.451 2.037 7.616 9.441 mp_irecv_dv 50230 16.2 3.389 9.356 3.389 9.356 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.902 9.221 dbcsr_mm_accdrv_process 41502 16.2 5.613 5.928 8.828 8.943 pw_transfer 1547 11.6 0.085 0.102 8.592 8.688 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.369 8.470 grid_integrate_task_list 128 12.3 7.320 7.724 7.320 7.724 fft_wrap_pw1pw2_140 523 13.2 1.311 1.351 7.467 7.581 wfi_extrapolate 11 7.9 0.001 0.001 7.372 7.372 cp_fm_cholesky_decompose 22 10.9 7.209 7.246 7.209 7.246 cp_fm_upper_to_full 105 14.8 5.632 7.161 5.632 7.161 density_rs2pw 128 9.7 0.006 0.006 6.790 7.043 dbcsr_complete_redistribute 395 12.7 1.171 1.201 4.592 6.298 calculate_dm_sparse 128 9.5 0.001 0.001 5.833 5.912 fft3d_ps 1291 14.7 2.759 2.973 5.736 5.809 grid_collocate_task_list 128 9.7 5.155 5.627 5.155 5.627 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.389 5.395 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.501 5.165 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.438 5.144 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.507 4.660 mp_alltoall_d11v 2415 14.1 4.245 4.602 4.245 4.602 mp_sum_l 7950 12.9 3.114 4.518 3.114 4.518 potential_pw2rs 128 12.3 0.020 0.022 4.318 4.330 mp_allgather_i34 2507 14.6 1.162 4.310 1.162 4.310 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.370 4.068 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.944 3.981 mp_alltoall_i22 716 14.1 1.936 3.797 1.936 3.797 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.763 3.776 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.456 3.505 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.143000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=913.909091, yerr=9.774313 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_performance_tests/18/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 4.387043E+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 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.169043E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57894. MP_Allreduce 11137 1080. MP_Sync 87 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.038 195.879 195.880 qs_mol_dyn_low 1 2.0 0.003 0.003 195.492 195.507 qs_forces 11 3.9 0.004 0.004 195.371 195.384 qs_energies 11 4.9 0.001 0.001 188.215 188.228 scf_env_do_scf 11 5.9 0.001 0.002 171.208 171.220 velocity_verlet 10 3.0 0.002 0.002 129.497 129.500 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 123.268 123.269 qs_scf_new_mos 118 7.6 0.001 0.001 86.103 86.444 qs_scf_loop_do_ot 118 8.6 0.001 0.001 86.103 86.443 dbcsr_multiply_generic 2527 12.6 0.189 0.196 81.680 82.229 ot_scf_mini 118 9.6 0.003 0.004 81.447 81.763 multiply_cannon 2527 13.6 0.552 0.586 56.446 58.204 multiply_cannon_loop 2527 14.6 1.823 1.951 52.536 53.770 init_scf_loop 11 6.9 0.000 0.000 47.802 47.802 ot_mini 118 10.6 0.001 0.001 43.851 44.158 prepare_preconditioner 11 7.9 0.000 0.000 43.680 43.713 make_preconditioner 11 8.9 0.000 0.000 43.680 43.713 make_full_inverse_cholesky 11 9.9 0.010 0.024 37.283 42.240 multiply_cannon_multrec 30324 15.6 13.773 18.585 26.736 31.226 rebuild_ks_matrix 129 8.3 0.001 0.001 29.845 30.086 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.844 30.085 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.963 27.175 mp_waitall_1 149060 16.7 17.440 26.879 17.440 26.879 qs_ot_get_derivative 118 11.6 0.002 0.002 24.119 24.432 qs_ot_get_p 129 10.4 0.001 0.001 23.523 23.847 make_m2s 5054 13.6 0.098 0.101 20.587 21.462 make_images 5054 14.6 1.949 2.254 20.273 21.149 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.125 19.631 apply_single 129 13.6 0.001 0.001 19.125 19.630 ot_diis_step 118 11.6 0.018 0.019 19.596 19.598 qs_ot_p2m_diag 83 11.4 0.342 0.390 19.112 19.169 cp_dbcsr_syevd 83 12.4 0.005 0.006 17.651 17.653 cp_fm_cholesky_invert 11 10.9 17.082 17.091 17.082 17.091 cp_fm_upper_to_full 105 14.8 11.464 16.841 11.464 16.841 multiply_cannon_metrocomm3 30324 15.6 0.050 0.052 6.435 14.980 sum_up_and_integrate 129 10.3 0.141 0.153 14.434 14.461 integrate_v_rspace 129 11.3 0.004 0.004 14.293 14.323 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.165 14.185 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.143 14.182 calculate_rho_elec 129 8.7 0.174 0.190 14.142 14.181 cp_fm_diag_elpa_base 83 14.4 13.164 13.475 14.158 14.176 dbcsr_complete_redistribute 395 12.7 1.563 1.703 9.416 13.217 dbcsr_mm_accdrv_process 62756 16.2 8.448 9.121 12.531 13.018 make_images_data 5054 15.6 0.068 0.075 10.965 12.366 multiply_cannon_sync_h2d 30324 15.6 10.605 11.675 10.605 11.675 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.929 11.665 hybrid_alltoall_any 5240 16.5 0.538 2.247 9.828 11.534 init_scf_run 11 5.9 0.000 0.001 11.018 11.019 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.018 11.019 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.141 10.375 transfer_fm_to_dbcsr 11 9.9 0.001 0.010 6.375 10.026 mp_alltoall_i22 718 14.1 5.595 9.436 5.595 9.436 pw_transfer 1559 11.6 0.086 0.101 9.316 9.392 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.088 9.169 fft_wrap_pw1pw2_140 527 13.2 1.464 1.505 7.994 8.091 cp_fm_cholesky_decompose 22 10.9 8.006 8.076 8.006 8.076 grid_integrate_task_list 129 12.3 7.597 8.003 7.597 8.003 wfi_extrapolate 11 7.9 0.001 0.001 7.706 7.706 multiply_cannon_metrocomm4 25270 15.6 0.087 0.099 2.802 7.493 density_rs2pw 129 9.7 0.006 0.006 7.097 7.421 mp_irecv_dv 76685 16.2 2.643 7.203 2.643 7.203 calculate_dm_sparse 129 9.5 0.001 0.001 6.357 6.434 fft3d_ps 1301 14.7 2.867 2.931 6.237 6.294 grid_collocate_task_list 129 9.7 5.334 5.783 5.334 5.783 mp_alltoall_d11v 2423 14.1 5.237 5.687 5.237 5.687 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.523 5.573 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.698 4.803 potential_pw2rs 129 12.3 0.023 0.023 4.542 4.556 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.455 4.458 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.390 4.449 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.342 4.433 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=195.880000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1094.181818, yerr=26.425945 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.529922E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58203. MP_Allreduce 11082 1166. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.037 177.667 177.668 qs_mol_dyn_low 1 2.0 0.003 0.004 177.237 177.251 qs_forces 11 3.9 0.004 0.004 177.130 177.135 qs_energies 11 4.9 0.001 0.001 169.654 169.664 scf_env_do_scf 11 5.9 0.001 0.002 152.239 152.248 velocity_verlet 10 3.0 0.002 0.002 115.656 115.661 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 115.289 115.290 qs_scf_new_mos 117 7.6 0.001 0.001 77.891 78.036 qs_scf_loop_do_ot 117 8.6 0.001 0.001 77.890 78.035 dbcsr_multiply_generic 2507 12.6 0.180 0.190 73.215 73.696 ot_scf_mini 117 9.6 0.003 0.004 73.423 73.558 multiply_cannon 2507 13.6 0.560 0.593 54.070 57.405 multiply_cannon_loop 2507 14.6 0.812 0.855 50.920 52.059 ot_mini 117 10.6 0.001 0.001 38.664 38.805 init_scf_loop 11 6.9 0.000 0.000 36.787 36.789 prepare_preconditioner 11 7.9 0.000 0.000 32.871 32.915 make_preconditioner 11 8.9 0.000 0.000 32.871 32.915 mp_waitall_1 125778 16.7 25.569 32.219 25.569 32.219 make_full_inverse_cholesky 11 9.9 0.016 0.029 30.820 31.101 rebuild_ks_matrix 128 8.3 0.001 0.001 29.497 29.639 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.497 29.639 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.886 27.013 multiply_cannon_multrec 10028 15.6 10.339 16.192 17.930 22.440 qs_ot_get_p 128 10.4 0.001 0.001 21.900 22.079 qs_ot_get_derivative 117 11.6 0.001 0.002 21.345 21.481 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 13.196 20.549 cp_fm_cholesky_invert 11 10.9 19.059 19.066 19.059 19.066 qs_ot_p2m_diag 83 11.4 0.496 0.501 17.828 17.845 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 17.348 17.658 apply_single 128 13.6 0.001 0.001 17.348 17.658 ot_diis_step 117 11.6 0.020 0.022 17.244 17.244 cp_dbcsr_syevd 83 12.4 0.005 0.006 16.600 16.601 make_m2s 5014 13.6 0.067 0.073 15.047 15.872 make_images 5014 14.6 2.165 2.593 14.742 15.561 sum_up_and_integrate 128 10.3 0.181 0.191 14.519 14.572 integrate_v_rspace 128 11.3 0.005 0.013 14.338 14.399 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.314 14.336 calculate_rho_elec 128 8.7 0.256 0.267 14.313 14.335 cp_fm_diag_elpa 83 13.4 0.000 0.000 13.462 13.473 cp_fm_diag_elpa_base 83 14.4 13.220 13.299 13.457 13.468 multiply_cannon_sync_h2d 10028 15.6 10.683 11.162 10.683 11.162 init_scf_run 11 5.9 0.000 0.001 10.526 10.526 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.526 10.526 make_images_data 5014 15.6 0.056 0.065 8.579 9.934 pw_transfer 1547 11.6 0.085 0.094 9.576 9.605 hybrid_alltoall_any 5200 16.5 0.846 3.804 8.407 9.479 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.353 9.388 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.431 8.524 cp_fm_cholesky_decompose 22 10.9 8.182 8.372 8.182 8.372 fft_wrap_pw1pw2_140 523 13.2 1.818 1.869 8.200 8.236 grid_integrate_task_list 128 12.3 7.772 8.073 7.772 8.073 dbcsr_mm_accdrv_process 20762 16.1 3.295 4.181 7.243 7.947 multiply_cannon_metrocomm1 10028 15.6 0.030 0.031 4.442 7.657 wfi_extrapolate 11 7.9 0.001 0.001 7.399 7.400 density_rs2pw 128 9.7 0.006 0.006 6.980 7.310 calculate_dm_sparse 128 9.5 0.001 0.001 6.127 6.226 fft3d_ps 1291 14.7 2.764 2.831 6.065 6.109 grid_collocate_task_list 128 9.7 5.574 5.926 5.574 5.926 dbcsr_complete_redistribute 395 12.7 2.143 2.235 5.428 5.796 multiply_cannon_metrocomm4 7521 15.6 0.027 0.030 1.865 5.741 mp_irecv_dv 28860 15.9 1.823 5.651 1.823 5.651 mp_alltoall_d11v 2415 14.1 4.811 5.359 4.811 5.359 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.276 5.277 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.260 5.273 mp_allgather_i34 2507 14.6 1.350 4.709 1.350 4.709 potential_pw2rs 128 12.3 0.026 0.026 4.477 4.500 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.057 4.098 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.595 3.866 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.728 3.827 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.498 3.806 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.703 3.759 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.580 3.624 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.668000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1460.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 11.786057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 1980288 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.1 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 3.119657E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101160 MPI messages size (bytes): total size 1.144969E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.318395E+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 45648 35433480192 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592214928 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58558. MP_Allreduce 11184 1500. MP_Sync 88 MP_Alltoall 1724 36993631. 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 0.043 0.071 296.706 296.719 qs_mol_dyn_low 1 2.0 0.004 0.004 296.128 296.142 qs_forces 11 3.9 0.007 0.008 296.015 296.022 qs_energies 11 4.9 0.001 0.001 287.105 287.119 scf_env_do_scf 11 5.9 0.001 0.002 264.480 264.484 velocity_verlet 10 3.0 0.003 0.003 214.822 214.831 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 138.600 138.602 init_scf_loop 11 6.9 0.000 0.000 125.597 125.600 prepare_preconditioner 11 7.9 0.000 0.000 120.704 120.726 make_preconditioner 11 8.9 0.000 0.000 120.704 120.726 make_full_inverse_cholesky 11 9.9 0.038 0.039 96.546 117.825 qs_scf_new_mos 118 7.6 0.001 0.001 94.151 94.244 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.150 94.243 ot_scf_mini 118 9.6 0.004 0.004 89.139 89.191 dbcsr_multiply_generic 2529 12.6 0.214 0.227 83.970 84.541 cp_fm_upper_to_full 106 14.8 52.880 76.051 52.880 76.051 multiply_cannon 2529 13.6 0.684 0.718 60.272 61.333 multiply_cannon_loop 2529 14.6 1.047 1.075 56.094 57.671 ot_mini 118 10.6 0.001 0.001 45.718 45.773 dbcsr_complete_redistribute 397 12.7 4.006 4.065 30.281 43.289 copy_fm_to_dbcsr 210 11.7 0.001 0.001 26.704 39.695 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.115 37.027 rebuild_ks_matrix 129 8.3 0.001 0.001 34.704 34.765 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 34.704 34.764 mp_alltoall_i22 720 14.1 21.883 34.738 21.883 34.738 cp_fm_cholesky_invert 11 10.9 34.233 34.241 34.233 34.241 mp_waitall_1 104580 16.8 29.107 33.984 29.107 33.984 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.221 32.286 qs_ot_get_p 129 10.4 0.001 0.001 28.011 28.056 qs_ot_get_derivative 118 11.6 0.002 0.002 25.618 25.668 qs_ot_p2m_diag 84 11.4 0.891 0.897 23.737 23.770 cp_dbcsr_syevd 84 12.4 0.006 0.006 21.844 21.850 multiply_cannon_metrocomm3 10116 15.6 0.025 0.026 19.829 21.390 make_m2s 5058 13.6 0.079 0.081 18.856 20.422 ot_diis_step 118 11.6 0.022 0.022 20.060 20.061 make_images 5058 14.6 3.086 3.287 18.371 19.937 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.328 19.489 apply_single 129 13.6 0.001 0.001 19.328 19.489 cp_fm_diag_elpa 84 13.4 0.000 0.000 18.469 18.470 cp_fm_diag_elpa_base 84 14.4 13.984 15.666 18.465 18.465 multiply_cannon_multrec 10116 15.6 10.378 12.188 18.198 18.287 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.868 16.880 calculate_rho_elec 129 8.7 0.485 0.485 16.867 16.879 sum_up_and_integrate 129 10.3 0.323 0.326 16.573 16.660 integrate_v_rspace 129 11.3 0.004 0.004 16.249 16.336 multiply_cannon_sync_h2d 10116 15.6 14.435 14.479 14.435 14.479 hybrid_alltoall_any 5245 16.5 1.324 3.098 10.599 12.939 make_images_data 5058 15.6 0.066 0.071 10.501 12.904 init_scf_run 11 5.9 0.000 0.001 12.267 12.269 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.267 12.269 pw_transfer 1559 11.6 0.093 0.094 11.716 11.725 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 11.479 11.489 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 10.187 10.225 fft_wrap_pw1pw2_140 527 13.2 3.094 3.140 10.181 10.191 dbcsr_mm_accdrv_process 20934 16.1 4.204 6.042 7.567 9.414 cp_fm_cholesky_decompose 22 10.9 9.349 9.368 9.349 9.368 wfi_extrapolate 11 7.9 0.001 0.001 9.115 9.115 grid_integrate_task_list 129 12.3 8.621 8.817 8.621 8.817 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.148 8.154 density_rs2pw 129 9.7 0.006 0.006 7.770 7.814 mp_alltoall_d11v 2429 14.1 7.151 7.306 7.151 7.306 calculate_dm_sparse 129 9.5 0.001 0.001 6.905 6.984 fft3d_ps 1301 14.7 2.881 2.887 6.666 6.718 grid_collocate_task_list 129 9.7 6.464 6.544 6.464 6.544 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.429 6.461 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.278 6.344 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.719000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2831.363636, yerr=130.790097 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 1.258881E+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 0.025 0.044 85.521 85.522 qs_energies 1 2.0 0.000 0.000 85.008 85.014 ls_scf 1 3.0 0.000 0.000 84.111 84.117 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.783 72.962 multiply_cannon 111 7.7 0.018 0.020 55.877 57.074 multiply_cannon_loop 111 8.7 0.226 0.247 52.493 53.832 ls_scf_main 1 4.0 0.000 0.000 52.522 52.522 density_matrix_trs4 2 5.0 0.002 0.003 46.900 46.970 ls_scf_init_scf 1 4.0 0.000 0.001 28.543 28.544 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.402 27.452 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.300 25.316 mp_waitall_1 11031 10.9 22.584 25.099 22.584 25.099 multiply_cannon_multrec 2664 9.7 8.150 8.900 15.632 17.441 multiply_cannon_sync_h2d 2664 9.7 13.437 15.663 13.437 15.663 make_m2s 222 7.7 0.009 0.011 13.254 13.658 make_images 222 8.7 0.098 0.108 13.231 13.637 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.617 12.857 make_images_data 222 9.7 0.004 0.005 7.773 8.252 dbcsr_mm_accdrv_process 4760 10.4 0.584 0.713 7.101 8.104 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.522 8.010 hybrid_alltoall_any 227 10.6 0.216 1.840 6.678 7.943 dbcsr_mm_accdrv_process_sort 4760 11.4 6.314 7.232 6.314 7.232 calculate_norms 4752 9.8 5.527 6.223 5.527 6.223 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.035 5.188 mp_sum_l 887 5.1 3.126 4.890 3.126 4.890 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.076 3.927 mp_irecv_dv 6231 10.9 2.059 3.896 2.059 3.896 make_images_sizes 222 9.7 0.000 0.000 0.724 3.695 mp_alltoall_i44 222 10.7 0.724 3.695 0.724 3.695 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.343 3.650 arnoldi_extremal 4 6.8 0.000 0.000 3.485 3.511 arnoldi_normal_ev 4 7.8 0.001 0.003 3.485 3.511 build_subspace 16 8.4 0.009 0.012 3.385 3.386 ls_scf_post 1 4.0 0.000 0.000 3.046 3.051 ls_scf_store_result 1 5.0 0.000 0.000 2.869 2.904 dbcsr_special_finalize 555 9.7 0.005 0.006 2.405 2.809 dbcsr_merge_single_wm 555 10.7 0.465 0.573 2.396 2.800 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.393 2.657 make_images_pack 222 9.7 2.205 2.632 2.207 2.634 dbcsr_sort_data 658 11.4 2.189 2.540 2.189 2.540 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.473 2.071 2.475 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.368 2.445 buffer_matrices_ensure_size 222 8.7 1.772 2.099 1.772 2.099 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.810 1.811 rebuild_ks_matrix 3 7.3 0.000 0.000 1.801 1.802 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.801 1.802 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.522000, 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/b3253c96b229678286027d027c02a2075a29b618_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 2.172310E+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 0.028 0.043 91.368 91.369 qs_energies 1 2.0 0.000 0.000 90.910 90.915 ls_scf 1 3.0 0.000 0.000 89.574 89.579 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.407 75.729 multiply_cannon 111 7.7 0.026 0.039 53.070 58.308 ls_scf_main 1 4.0 0.000 0.000 55.522 55.526 multiply_cannon_loop 111 8.7 0.136 0.147 50.231 53.989 density_matrix_trs4 2 5.0 0.002 0.003 49.765 50.055 mp_waitall_1 9105 10.9 21.396 30.410 21.396 30.410 ls_scf_init_scf 1 4.0 0.000 0.001 30.299 30.300 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.116 29.204 multiply_cannon_multrec 1332 9.7 13.229 16.678 22.608 27.169 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.645 26.661 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.801 20.599 make_m2s 222 7.7 0.006 0.008 15.450 16.049 make_images 222 8.7 1.365 1.692 15.420 16.019 dbcsr_mm_accdrv_process 4041 10.4 0.322 0.531 8.976 10.491 hybrid_alltoall_any 227 10.6 0.541 2.544 8.452 9.995 dbcsr_mm_accdrv_process_sort 4041 11.4 8.495 9.959 8.495 9.959 make_images_data 222 9.7 0.004 0.005 9.069 9.939 mp_sum_l 887 5.1 5.415 8.787 5.415 8.787 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.193 7.762 mp_irecv_dv 3311 11.0 3.172 7.700 3.172 7.700 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.147 6.960 calculate_norms 2376 9.8 6.060 6.642 6.060 6.642 multiply_cannon_sync_h2d 1332 9.7 4.899 6.222 4.899 6.222 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.007 5.262 arnoldi_extremal 4 6.8 0.000 0.000 4.781 4.798 arnoldi_normal_ev 4 7.8 0.001 0.005 4.781 4.798 build_subspace 16 8.4 0.014 0.021 4.524 4.526 ls_scf_post 1 4.0 0.000 0.000 3.753 3.758 ls_scf_store_result 1 5.0 0.000 0.000 3.438 3.575 dbcsr_matrix_vector_mult 304 9.0 0.010 0.023 3.173 3.406 dbcsr_matrix_vector_mult_local 304 10.0 2.733 3.215 2.735 3.216 mp_allgather_i34 111 8.7 0.833 3.089 0.833 3.089 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.624 2.720 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.172 2.532 dbcsr_data_new 4174 10.1 2.108 2.400 2.108 2.400 make_images_pack 222 9.7 1.816 2.119 1.819 2.121 dbcsr_sort_data 436 11.2 1.837 2.044 1.837 2.044 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.863 1.865 rebuild_ks_matrix 3 7.3 0.000 0.000 1.850 1.852 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.850 1.852 make_images_sizes 222 9.7 0.000 0.000 0.633 1.841 mp_alltoall_i44 222 10.7 0.633 1.840 0.633 1.840 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.369000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1778.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 2.846085E+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 0.039 0.052 93.421 93.422 qs_energies 1 2.0 0.000 0.000 92.829 92.833 ls_scf 1 3.0 0.000 0.000 91.412 91.418 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.926 76.272 ls_scf_main 1 4.0 0.000 0.000 57.210 57.213 multiply_cannon 111 7.7 0.035 0.080 52.344 57.013 multiply_cannon_loop 111 8.7 0.118 0.130 49.560 53.869 density_matrix_trs4 2 5.0 0.002 0.003 51.374 51.499 mp_waitall_1 7281 11.0 24.030 33.546 24.030 33.546 ls_scf_init_scf 1 4.0 0.000 0.001 30.530 30.532 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.303 29.412 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.956 26.973 multiply_cannon_multrec 888 9.7 12.574 14.923 21.248 24.174 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.466 22.917 make_m2s 222 7.7 0.006 0.008 16.611 17.379 make_images 222 8.7 1.582 1.884 16.573 17.338 make_images_data 222 9.7 0.004 0.005 9.762 10.807 hybrid_alltoall_any 227 10.6 0.638 2.934 9.321 10.450 dbcsr_mm_accdrv_process 3754 10.4 0.309 0.492 8.207 9.489 mp_sum_l 887 5.1 5.294 9.359 5.294 9.359 dbcsr_mm_accdrv_process_sort 3754 11.4 7.774 8.997 7.774 8.997 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.148 7.452 multiply_cannon_sync_h2d 888 9.7 6.091 7.188 6.091 7.188 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.500 7.158 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.443 7.092 mp_irecv_dv 2335 11.1 2.483 7.092 2.483 7.092 arnoldi_extremal 4 6.8 0.000 0.000 5.218 5.241 arnoldi_normal_ev 4 7.8 0.001 0.005 5.218 5.241 build_subspace 16 8.4 0.014 0.020 4.911 4.918 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.662 4.873 calculate_norms 1584 9.8 4.345 4.799 4.345 4.799 mp_allgather_i34 111 8.7 0.911 3.861 0.911 3.861 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.510 3.842 ls_scf_post 1 4.0 0.000 0.000 3.672 3.678 dbcsr_matrix_vector_mult_local 304 10.0 3.014 3.590 3.016 3.592 ls_scf_store_result 1 5.0 0.000 0.000 3.422 3.494 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.843 2.941 dbcsr_data_new 4116 9.9 2.093 2.470 2.093 2.470 make_images_sizes 222 9.7 0.000 0.000 1.015 2.211 mp_alltoall_i44 222 10.7 1.015 2.210 1.015 2.210 dbcsr_sort_data 325 11.1 1.890 2.166 1.890 2.166 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.902 1.904 dbcsr_finalize 304 7.8 0.026 0.032 1.605 1.904 rebuild_ks_matrix 3 7.3 0.000 0.000 1.884 1.886 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.884 1.886 make_images_pack 222 9.7 1.621 1.882 1.624 1.885 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.422000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2208.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 3.334132E+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 0.042 0.065 97.687 97.690 qs_energies 1 2.0 0.001 0.011 96.868 96.895 ls_scf 1 3.0 0.001 0.006 95.065 95.087 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.659 78.912 ls_scf_main 1 4.0 0.001 0.023 58.890 58.891 multiply_cannon 111 7.7 0.042 0.090 51.636 56.079 density_matrix_trs4 2 5.0 0.002 0.005 52.743 52.859 multiply_cannon_loop 111 8.7 0.154 0.169 46.611 49.876 ls_scf_init_scf 1 4.0 0.001 0.002 32.923 32.926 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.709 31.770 mp_waitall_1 6369 11.0 22.646 30.274 22.646 30.274 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.237 29.247 multiply_cannon_multrec 1332 9.7 14.209 17.736 22.225 25.018 make_m2s 222 7.7 0.007 0.008 21.406 22.809 make_images 222 8.7 3.137 3.587 21.355 22.760 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.034 16.937 make_images_data 222 9.7 0.004 0.004 11.946 13.791 hybrid_alltoall_any 227 10.6 0.799 3.774 11.259 12.895 dbcsr_mm_accdrv_process 3641 10.4 0.294 0.485 7.659 9.186 dbcsr_mm_accdrv_process_sort 3641 11.4 7.217 8.690 7.217 8.690 mp_sum_l 887 5.1 4.032 7.486 4.032 7.486 multiply_cannon_sync_h2d 1332 9.7 5.474 6.186 5.474 6.186 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.094 6.068 mp_irecv_dv 3229 10.9 2.069 6.018 2.069 6.018 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.173 5.926 arnoldi_extremal 4 6.8 0.000 0.000 5.363 5.375 arnoldi_normal_ev 4 7.8 0.001 0.005 5.363 5.375 build_subspace 16 8.4 0.014 0.021 5.023 5.034 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.495 4.945 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.547 4.715 calculate_norms 2376 9.8 4.178 4.538 4.178 4.538 mp_allgather_i34 111 8.7 2.139 4.474 2.139 4.474 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.591 3.876 dbcsr_matrix_vector_mult_local 304 10.0 3.181 3.682 3.183 3.684 dbcsr_sort_data 658 11.4 3.048 3.457 3.048 3.457 ls_scf_post 1 4.0 0.005 0.020 3.251 3.267 dbcsr_special_finalize 555 9.7 0.006 0.007 2.783 3.246 dbcsr_merge_single_wm 555 10.7 0.535 0.667 2.774 3.238 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.017 3.078 ls_scf_store_result 1 5.0 0.000 0.000 2.984 3.052 dbcsr_data_release 10477 10.7 1.586 2.392 1.586 2.392 dbcsr_finalize 304 7.8 0.049 0.061 1.813 1.981 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.690000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2728.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 4.754461E+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 0.043 0.057 92.712 92.712 qs_energies 1 2.0 0.000 0.000 91.929 91.934 ls_scf 1 3.0 0.000 0.000 89.981 89.986 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.355 71.537 ls_scf_main 1 4.0 0.000 0.000 56.927 56.928 multiply_cannon 111 7.7 0.066 0.139 52.821 56.008 multiply_cannon_loop 111 8.7 0.088 0.095 50.199 51.739 density_matrix_trs4 2 5.0 0.002 0.003 49.888 49.958 ls_scf_init_scf 1 4.0 0.000 0.001 29.644 29.646 mp_waitall_1 5436 11.0 24.802 29.482 24.802 29.482 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.373 28.395 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.250 26.261 multiply_cannon_multrec 444 9.7 13.706 16.383 20.896 23.601 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.190 15.826 make_m2s 222 7.7 0.005 0.005 13.816 14.826 make_images 222 8.7 2.036 2.475 13.749 14.757 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.933 13.613 hybrid_alltoall_any 227 10.6 0.802 3.839 8.266 10.029 make_images_data 222 9.7 0.003 0.004 8.494 9.867 multiply_cannon_sync_h2d 444 9.7 6.747 9.134 6.747 9.134 dbcsr_mm_accdrv_process 3003 10.4 0.352 0.409 6.886 7.993 dbcsr_mm_accdrv_process_sort 3003 11.4 6.522 7.599 6.522 7.599 arnoldi_extremal 4 6.8 0.000 0.000 5.997 6.011 arnoldi_normal_ev 4 7.8 0.001 0.005 5.997 6.010 build_subspace 16 8.4 0.015 0.019 5.597 5.613 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.491 4.694 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.224 4.457 mp_sum_l 887 5.1 2.716 4.221 2.716 4.221 dbcsr_matrix_vector_mult_local 304 10.0 3.689 4.159 3.691 4.161 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.471 3.886 mp_irecv_dv 1241 11.2 1.457 3.858 1.457 3.858 mp_allgather_i34 111 8.7 1.201 3.761 1.201 3.761 calculate_norms 792 9.8 3.622 3.743 3.622 3.743 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.538 3.622 make_images_sizes 222 9.7 0.000 0.000 0.943 3.486 mp_alltoall_i44 222 10.7 0.942 3.486 0.942 3.486 ls_scf_post 1 4.0 0.000 0.000 3.410 3.415 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.907 3.282 ls_scf_store_result 1 5.0 0.000 0.000 3.202 3.235 dbcsr_finalize 304 7.8 0.062 0.077 2.202 2.322 dbcsr_data_new 4608 9.7 1.801 2.298 1.801 2.298 dbcsr_merge_all 275 8.9 0.480 0.533 2.060 2.160 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.042 2.043 rebuild_ks_matrix 3 7.3 0.000 0.000 2.010 2.010 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.010 2.010 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.932 1.932 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.712000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3742.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 8.832954E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.079 0.093 106.108 106.109 qs_energies 1 2.0 0.000 0.000 104.754 104.759 ls_scf 1 3.0 0.000 0.000 101.842 101.846 dbcsr_multiply_generic 111 6.7 0.024 0.026 75.418 75.573 ls_scf_main 1 4.0 0.000 0.000 64.362 64.362 density_matrix_trs4 2 5.0 0.002 0.003 55.367 55.439 multiply_cannon 111 7.7 0.119 0.187 48.929 50.897 multiply_cannon_loop 111 8.7 0.098 0.099 45.901 46.710 ls_scf_init_scf 1 4.0 0.000 0.001 33.642 33.642 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.125 32.145 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.424 29.431 mp_waitall_1 4527 11.1 22.341 26.387 22.341 26.387 make_m2s 222 7.7 0.005 0.005 22.707 23.831 make_images 222 8.7 3.567 3.863 22.599 23.722 multiply_cannon_multrec 444 9.7 17.844 18.487 22.546 23.192 hybrid_alltoall_any 227 10.6 1.655 3.643 12.835 15.839 make_images_data 222 9.7 0.003 0.004 13.109 15.300 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.619 11.395 multiply_cannon_sync_h2d 444 9.7 8.791 8.845 8.791 8.845 arnoldi_extremal 4 6.8 0.000 0.000 7.499 7.508 arnoldi_normal_ev 4 7.8 0.002 0.008 7.499 7.508 build_subspace 16 8.4 0.026 0.036 6.944 6.952 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.519 5.679 dbcsr_matrix_vector_mult_local 304 10.0 5.035 5.344 5.037 5.346 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.104 5.197 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.916 5.171 dbcsr_mm_accdrv_process 1814 10.4 0.265 0.360 4.524 4.651 dbcsr_mm_accdrv_process_sort 1814 11.4 4.190 4.324 4.190 4.324 ls_scf_post 1 4.0 0.000 0.000 3.839 3.843 mp_allgather_i34 111 8.7 1.136 3.714 1.136 3.714 make_images_sizes 222 9.7 0.000 0.000 1.476 3.704 mp_alltoall_i44 222 10.7 1.475 3.704 1.475 3.704 ls_scf_store_result 1 5.0 0.000 0.000 3.555 3.592 calculate_norms 792 9.8 3.228 3.273 3.228 3.273 dbcsr_finalize 304 7.8 0.082 0.089 3.075 3.169 dbcsr_merge_all 275 8.9 0.884 0.919 2.860 2.948 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.882 2.882 dbcsr_complete_redistribute 5 7.6 1.424 1.466 2.759 2.864 dbcsr_sort_data 325 11.1 2.439 2.505 2.439 2.505 matrix_ls_to_qs 2 6.0 0.000 0.000 2.388 2.491 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.441 2.443 rebuild_ks_matrix 3 7.3 0.000 0.000 2.375 2.377 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.375 2.377 mp_sum_l 887 5.1 1.381 2.312 1.381 2.312 dbcsr_new_transposed 4 7.5 0.243 0.257 2.291 2.303 dbcsr_data_new 6591 9.6 1.875 2.292 1.875 2.292 dbcsr_frobenius_norm 74 6.6 2.060 2.139 2.200 2.235 dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.206 dbcsr_add_anytype 103 7.2 0.859 0.891 2.124 2.206 dbcsr_data_release 12724 10.6 1.977 2.183 1.977 2.183 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.109000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7050.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b3253c96b229678286027d027c02a2075a29b618_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 588.484608E+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 701997971. 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 0.059 0.189 325.949 325.952 qs_mol_dyn_low 1 2.0 0.006 0.039 324.323 324.355 qs_forces 5 3.8 0.008 0.058 324.177 324.186 qs_energies 5 4.8 0.004 0.044 320.316 320.350 scf_env_do_scf 5 5.8 0.000 0.004 304.869 304.874 scf_env_do_scf_inner_loop 105 6.6 0.005 0.043 268.780 268.810 qs_scf_new_mos 105 7.6 0.000 0.001 212.539 212.761 qs_scf_loop_do_ot 105 8.6 0.001 0.001 212.538 212.760 ot_scf_mini 105 9.6 0.003 0.008 202.282 202.449 dbcsr_multiply_generic 1445 12.2 0.125 0.132 138.876 139.558 velocity_verlet 4 3.0 0.008 0.027 125.077 125.079 multiply_cannon 1445 13.2 0.280 0.293 116.231 118.850 multiply_cannon_loop 1445 14.2 2.856 3.010 113.627 115.884 qs_ot_get_p 112 10.4 0.001 0.002 106.621 106.890 qs_ot_p2m_diag 40 11.0 0.020 0.030 93.713 93.799 cp_dbcsr_syevd 40 12.0 0.002 0.003 90.020 90.024 cp_fm_syevd 40 13.0 0.000 0.004 83.484 83.671 cp_fm_redistribute_end 40 14.0 38.822 77.497 38.834 77.503 cp_fm_syevd_base 40 14.0 38.648 77.331 38.648 77.331 ot_mini 105 10.6 0.001 0.007 64.597 64.713 mp_waitall_1 488190 16.1 41.947 49.728 41.947 49.728 multiply_cannon_multrec 69360 15.2 29.319 34.739 39.222 44.291 qs_ot_get_derivative 55 11.6 0.001 0.001 42.648 42.810 multiply_cannon_metrocomm3 69360 15.2 0.199 0.207 27.450 36.634 rebuild_ks_matrix 110 8.4 0.000 0.000 36.390 36.576 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.021 36.390 36.576 init_scf_loop 7 6.6 0.001 0.008 36.016 36.020 qs_ks_update_qs_env 112 7.6 0.001 0.001 33.348 33.510 multiply_cannon_sync_h2d 69360 15.2 28.710 32.738 28.710 32.738 prepare_preconditioner 7 7.6 0.000 0.000 30.043 30.073 make_preconditioner 7 8.6 0.000 0.006 30.043 30.073 qs_rho_update_rho_low 110 7.6 0.001 0.002 27.503 27.862 calculate_rho_elec 110 8.6 0.030 0.032 27.502 27.861 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.222 23.430 apply_single 62 13.6 0.000 0.000 23.222 23.429 density_rs2pw 110 9.6 0.005 0.008 21.102 21.469 ot_new_cg_direction 55 11.6 0.001 0.003 21.203 21.204 make_full_inverse_cholesky 7 9.6 0.000 0.000 21.084 21.148 transfer_rs2pw 445 10.6 0.007 0.009 16.643 17.067 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.621 15.820 pw_transfer 1645 12.4 0.079 0.102 15.240 15.650 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 15.102 15.515 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.281 15.370 mp_sum_l 4764 12.2 13.630 14.443 13.630 14.443 cp_fm_cholesky_invert 7 10.6 14.170 14.196 14.170 14.196 sum_up_and_integrate 60 10.3 0.028 0.032 13.777 13.793 integrate_v_rspace 60 11.3 0.002 0.005 13.749 13.767 fft_wrap_pw1pw2_240 915 15.0 1.114 1.208 13.196 13.605 init_scf_run 5 5.8 0.000 0.001 12.389 12.390 scf_env_initial_rho_setup 5 6.8 0.000 0.006 12.389 12.390 qs_vxc_create 110 10.4 0.002 0.005 12.224 12.289 calculate_dm_sparse 110 9.5 0.001 0.002 11.864 12.062 fft3d_pb 915 16.0 2.348 2.681 11.467 11.893 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.689 11.759 check_diag 80 13.5 8.597 8.899 11.496 11.661 transfer_rs2pw_30 110 11.6 1.243 1.315 9.116 11.030 mp_sendrecv_dv 168740 12.6 10.625 10.843 10.625 10.843 dbcsr_mm_accdrv_process 154766 15.8 6.235 6.411 9.773 10.573 potential_pw2rs 60 12.3 0.003 0.004 9.529 9.597 make_m2s 2890 13.2 0.077 0.084 8.675 9.255 mp_alltoall_z22v 2340 17.7 8.667 9.243 8.667 9.243 make_images 2890 14.2 0.245 0.265 8.571 9.151 xc_rho_set_and_dset_create 110 12.4 0.077 0.103 8.465 8.722 make_full_single_inverse 7 9.6 0.001 0.005 8.498 8.529 multiply_cannon_metrocomm1 69360 15.2 0.100 0.109 5.158 8.515 xc_vxc_pw_create 60 11.3 0.039 0.053 8.192 8.256 transfer_pw2rs 245 13.2 0.003 0.004 8.100 8.170 xc_pw_derive 510 13.4 0.005 0.007 7.828 7.901 acc_transpose_blocks 69360 15.2 0.367 0.408 7.074 7.593 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.176 7.194 calculate_first_density_matrix 1 7.0 0.001 0.004 6.673 6.688 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 6.562 6.649 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=325.952000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.400000, yerr=2.059126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: b3253c96b229678286027d027c02a2075a29b618 Summary: empty Status: OK