=== 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: 662b2c64c0f765bb3083fafb030ac3b50a33b271 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # 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: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/01 job id: 50181552 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/02 job id: 50181553 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/03 job id: 50181554 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/04 job id: 50181555 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/05 job id: 50181557 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/06 job id: 50181559 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/07 job id: 50181560 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/08 job id: 50181561 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/09 job id: 50181563 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/10 job id: 50181564 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/11 job id: 50181565 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/12 job id: 50181566 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/13 job id: 50181567 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/14 job id: 50181569 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/15 job id: 50181570 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/16 job id: 50181571 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/17 job id: 50181572 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/18 job id: 50181573 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/19 job id: 50181574 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/20 job id: 50181575 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/21 job id: 50181576 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/22 job id: 50181577 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/23 job id: 50181578 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/24 job id: 50181581 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/25 job id: 50181582 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/26 job id: 50181584 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/27 job id: 50181585 --- 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/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.038 133.951 133.952 farming_run 1 2.0 133.355 133.357 133.909 133.912 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.487766E+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 0.007 0.027 114.926 114.927 qs_energies 1 2.0 0.000 0.000 114.653 114.656 mp2_main 1 3.0 0.000 0.000 112.579 112.583 mp2_gpw_main 1 4.0 0.041 0.051 111.583 111.586 mp2_ri_gpw_compute_in 1 5.0 0.176 0.182 92.151 92.589 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.623 55.064 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.164 41.037 46.153 get_2c_integrals 1 6.0 0.008 0.009 37.003 37.350 integrate_v_rspace 273 8.0 0.435 0.450 24.612 29.444 pw_transfer 6555 10.6 0.376 0.395 26.832 27.353 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.462 25.994 grid_integrate_task_list 273 9.0 20.522 25.818 20.522 25.818 fft_wrap_pw1pw2_100 2178 12.4 0.028 0.030 22.993 23.526 rpa_ri_compute_en 1 5.0 0.019 0.023 19.313 19.507 compute_2c_integrals 1 7.0 0.002 0.002 19.332 19.339 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.612 19.052 mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.428 18.610 19.051 cp_fm_cholesky_decompose 12 8.2 17.744 18.106 17.744 18.106 cholesky_decomp 1 7.0 0.000 0.000 16.507 16.831 fft3d_s 5443 13.4 16.110 16.389 16.131 16.410 ao_to_mo_and_store_B_mult_1 272 7.0 10.768 15.309 10.768 15.309 calculate_wavefunction 272 8.0 5.414 5.563 12.336 13.020 rpa_num_int 1 6.0 0.001 0.014 10.915 10.925 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.819 10.888 calc_mat_Q 8 8.0 0.000 0.000 9.533 9.645 contract_S_to_Q 8 9.0 0.000 0.000 8.958 9.067 calc_potential_gpw 544 9.5 0.004 0.005 8.198 8.732 parallel_gemm_fm 14 9.1 0.000 0.000 8.537 8.670 parallel_gemm_fm_cosma 14 10.1 8.537 8.670 8.537 8.670 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.080 8.349 potential_pw2rs 545 10.0 0.106 0.108 7.522 8.168 create_integ_mat 1 6.0 0.014 0.028 7.864 7.873 collocate_single_gaussian 272 10.0 0.038 0.041 7.346 7.613 array2fm 1 7.0 0.000 0.000 6.680 7.157 pw_scatter_s 2720 13.7 4.338 4.449 4.338 4.449 pw_gather_s 2722 13.2 3.459 3.736 3.459 3.736 array2fm_buffer_send 1 8.0 2.941 3.167 2.941 3.167 pw_poisson_solve 545 10.5 1.123 1.193 2.200 2.410 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.586116, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 0.061 0.107 422.395 422.399 farming_run 1 2.0 421.010 421.036 422.217 422.264 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.243156E+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 4339109. 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 0.011 0.033 217.637 217.638 qs_energies 1 2.0 0.002 0.012 217.410 217.425 scf_env_do_scf 1 3.0 0.000 0.000 115.287 115.287 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.394 114.400 rebuild_ks_matrix 4 6.0 0.000 0.000 114.392 114.398 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 114.392 114.398 hfx_ks_matrix 4 8.0 0.001 0.001 114.049 114.053 integrate_four_center 4 9.0 0.154 0.475 114.048 114.052 integrate_four_center_main 4 10.0 0.145 0.616 102.127 105.995 integrate_four_center_bin 264 11.0 101.982 105.912 101.982 105.912 mp2_main 1 3.0 0.001 0.013 101.829 101.846 mp2_gpw_main 1 4.0 0.056 0.095 100.977 100.998 init_scf_loop 1 4.0 0.000 0.000 97.120 97.122 mp2_ri_gpw_compute_in 1 5.0 0.073 0.127 73.911 75.164 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 53.766 55.018 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.158 41.605 46.521 integrate_v_rspace 95 8.0 0.395 0.562 28.070 32.883 pw_transfer 2240 10.6 0.144 0.164 29.539 30.022 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.539 29.068 mp2_ri_gpw_compute_en 1 5.0 0.070 0.090 26.886 28.597 grid_integrate_task_list 95 9.0 23.492 28.402 23.492 28.402 ao_to_mo_and_store_B_mult_1 91 7.0 10.491 28.340 10.491 28.340 fft_wrap_pw1pw2_100 730 12.4 0.012 0.014 26.293 26.857 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.836 1.905 24.971 24.980 get_2c_integrals 1 6.0 0.003 0.027 20.054 20.081 compute_2c_integrals 1 7.0 0.003 0.012 19.037 19.051 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.687 18.907 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.871 18.686 18.907 fft3d_s 1823 13.4 18.497 18.821 18.510 18.834 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.165 18.166 calculate_wavefunction 91 8.0 2.013 2.048 9.623 9.846 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.589 8.789 9.281 potential_pw2rs 186 10.0 0.033 0.034 8.440 9.008 local_gemm 172 8.0 8.231 8.703 8.231 8.703 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.195 8.578 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.519 7.954 8.485 calc_potential_gpw 182 9.5 0.002 0.002 7.926 8.132 collocate_single_gaussian 91 10.0 0.022 0.083 7.780 7.989 mp_sync 37 10.5 3.889 7.536 3.889 7.536 integrate_four_center_load 4 10.0 0.000 0.000 6.754 6.758 hfx_load_balance 1 11.0 0.000 0.000 6.754 6.757 mp_sendrecv_dm3 2068 8.0 5.982 6.521 5.982 6.521 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.409 6.347 6.409 pw_gather_s 912 13.2 4.465 5.005 4.465 5.005 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.986675, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1502.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 453.017600E+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 592243. 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 0.020 0.058 55.648 55.650 qs_mol_dyn_low 1 2.0 0.003 0.006 55.221 55.308 qs_forces 11 3.9 0.003 0.008 55.146 55.147 qs_energies 11 4.9 0.002 0.009 53.653 53.672 scf_env_do_scf 11 5.9 0.001 0.002 47.649 47.650 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 45.559 45.560 qs_scf_new_mos 108 7.5 0.000 0.001 35.554 35.854 qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.553 35.854 dbcsr_multiply_generic 2286 12.5 0.094 0.099 35.011 35.577 ot_scf_mini 108 9.5 0.002 0.003 33.797 33.999 multiply_cannon 2286 13.5 0.186 0.193 26.741 28.545 multiply_cannon_loop 2286 14.5 1.830 1.929 26.090 27.919 velocity_verlet 10 3.0 0.001 0.002 27.008 27.008 ot_mini 108 10.5 0.001 0.002 20.771 21.029 qs_ot_get_derivative 108 11.5 0.001 0.001 17.732 17.916 mp_waitall_1 245248 16.5 9.128 15.565 9.128 15.565 multiply_cannon_metrocomm3 54864 15.5 0.073 0.078 6.481 13.442 multiply_cannon_multrec 54864 15.5 3.606 5.596 7.530 10.823 qs_ot_get_p 119 10.4 0.001 0.002 8.259 8.545 mp_sum_l 7287 12.8 6.322 8.129 6.322 8.129 rebuild_ks_matrix 119 8.3 0.000 0.000 7.794 7.948 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.013 7.794 7.948 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.862 6.993 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.093 6.542 multiply_cannon_sync_h2d 54864 15.5 5.109 6.329 5.109 6.329 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.946 6.045 dbcsr_mm_accdrv_process 76910 16.1 1.837 2.886 3.838 5.493 qs_ot_p2m_diag 50 11.0 0.004 0.008 5.386 5.444 init_scf_run 11 5.9 0.000 0.001 4.701 4.701 scf_env_initial_rho_setup 11 6.9 0.001 0.004 4.700 4.701 cp_dbcsr_syevd 50 12.0 0.003 0.005 4.520 4.521 sum_up_and_integrate 119 10.3 0.001 0.003 4.386 4.392 integrate_v_rspace 119 11.3 0.002 0.003 4.375 4.383 cp_fm_diag_elpa 50 13.0 0.000 0.002 4.322 4.323 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.158 4.311 calculate_rho_elec 119 8.7 0.011 0.016 4.158 4.310 cp_fm_redistribute_end 50 14.0 2.202 4.294 2.208 4.296 cp_fm_diag_elpa_base 50 14.0 2.083 4.184 2.087 4.194 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 2.009 3.345 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.960 3.160 apply_single 119 13.6 0.000 0.000 2.960 3.160 calculate_dm_sparse 119 9.5 0.000 0.000 2.984 3.130 acc_transpose_blocks 54864 15.5 0.225 0.248 2.217 2.750 ot_diis_step 108 11.5 0.006 0.008 2.720 2.721 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.576 2.635 jit_kernel_multiply 13 15.8 1.938 2.512 1.938 2.512 calculate_first_density_matrix 1 7.0 0.000 0.003 2.434 2.446 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.236 2.238 density_rs2pw 119 9.7 0.004 0.004 2.103 2.196 wfi_extrapolate 11 7.9 0.001 0.001 2.187 2.187 grid_integrate_task_list 119 12.3 2.026 2.135 2.026 2.135 init_scf_loop 11 6.9 0.001 0.003 2.073 2.073 mp_sum_d 4137 12.0 1.396 2.006 1.396 2.006 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.933 1.999 potential_pw2rs 119 12.3 0.004 0.004 1.765 1.774 pw_transfer 1439 11.6 0.051 0.056 1.639 1.704 make_m2s 4572 13.5 0.053 0.056 1.639 1.681 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.564 1.631 make_images 4572 14.5 0.133 0.139 1.557 1.601 mp_alltoall_d11v 2130 13.8 1.353 1.526 1.353 1.526 transfer_rs2pw 487 10.6 0.005 0.007 1.353 1.471 acc_transpose_blocks_sync 164592 16.5 1.210 1.449 1.210 1.449 mp_waitany 12084 13.8 1.252 1.437 1.252 1.437 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.388 1.433 grid_collocate_task_list 119 9.7 1.353 1.420 1.353 1.420 fft3d_ps 1201 14.6 0.372 0.481 1.277 1.341 transfer_pw2rs 487 13.2 0.006 0.007 1.286 1.294 fft_wrap_pw1pw2_140 487 13.2 0.107 0.114 1.213 1.281 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.768 1.149 mp_alltoall_i22 627 13.8 0.866 1.137 0.866 1.137 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.650000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 491.151360E+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 488548. 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 0.078 0.174 39.849 39.861 qs_mol_dyn_low 1 2.0 0.003 0.006 39.243 39.254 qs_forces 11 3.9 0.009 0.024 39.179 39.181 qs_energies 11 4.9 0.002 0.002 37.481 37.489 scf_env_do_scf 11 5.9 0.000 0.001 32.395 32.396 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 29.855 29.856 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.097 22.451 qs_scf_new_mos 108 7.5 0.001 0.001 20.997 21.221 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.996 21.220 ot_scf_mini 108 9.5 0.002 0.003 20.069 20.228 velocity_verlet 10 3.0 0.001 0.002 18.610 18.611 multiply_cannon 2286 13.5 0.209 0.218 16.902 18.417 multiply_cannon_loop 2286 14.5 1.190 1.246 15.708 17.100 ot_mini 108 10.5 0.001 0.001 12.263 12.495 mp_waitall_1 200699 16.5 5.669 10.694 5.669 10.694 qs_ot_get_derivative 108 11.5 0.001 0.001 9.893 10.058 multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 4.045 9.336 multiply_cannon_multrec 27432 15.5 1.827 4.183 6.128 8.997 rebuild_ks_matrix 119 8.3 0.000 0.000 6.917 7.052 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.917 7.052 dbcsr_mm_accdrv_process 47894 16.0 3.655 5.978 4.220 6.270 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.088 6.210 qs_ot_get_p 119 10.4 0.001 0.001 4.869 5.085 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.733 4.573 mp_sum_l 7287 12.8 2.126 4.210 2.126 4.210 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.998 4.064 apply_single 119 13.6 0.000 0.000 2.997 4.064 init_scf_run 11 5.9 0.000 0.001 3.854 3.854 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.854 3.854 sum_up_and_integrate 119 10.3 0.001 0.002 3.823 3.829 integrate_v_rspace 119 11.3 0.002 0.003 3.809 3.814 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.751 3.780 calculate_rho_elec 119 8.7 0.021 0.024 3.750 3.780 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.199 3.217 make_m2s 4572 13.5 0.052 0.054 2.697 3.004 make_images 4572 14.5 0.207 0.245 2.606 2.917 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.790 2.791 init_scf_loop 11 6.9 0.000 0.001 2.516 2.517 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.393 2.477 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.440 2.441 cp_fm_redistribute_end 50 14.0 1.235 2.406 1.241 2.409 cp_fm_diag_elpa_base 50 14.0 1.134 2.298 1.164 2.340 ot_diis_step 108 11.5 0.011 0.011 2.322 2.323 calculate_first_density_matrix 1 7.0 0.000 0.001 2.292 2.294 multiply_cannon_sync_h2d 27432 15.5 1.695 2.206 1.695 2.206 calculate_dm_sparse 119 9.5 0.000 0.001 2.069 2.150 density_rs2pw 119 9.7 0.004 0.004 2.044 2.116 pw_transfer 1439 11.6 0.065 0.069 1.920 1.960 acc_transpose_blocks 27432 15.5 0.114 0.120 1.607 1.946 jit_kernel_multiply 10 16.3 0.507 1.924 0.507 1.924 grid_integrate_task_list 119 12.3 1.834 1.920 1.834 1.920 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.829 1.870 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.868 1.870 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.661 1.701 prepare_preconditioner 11 7.9 0.000 0.000 1.603 1.628 make_preconditioner 11 8.9 0.000 0.000 1.603 1.628 make_images_data 4572 15.5 0.047 0.054 1.249 1.615 potential_pw2rs 119 12.3 0.006 0.006 1.558 1.567 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.498 1.556 wfi_extrapolate 11 7.9 0.001 0.001 1.498 1.498 fft3d_ps 1201 14.6 0.522 0.578 1.460 1.496 fft_wrap_pw1pw2_140 487 13.2 0.127 0.132 1.419 1.461 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.113 1.442 mp_alltoall_d11v 2130 13.8 1.253 1.385 1.253 1.385 grid_collocate_task_list 119 9.7 1.291 1.342 1.291 1.342 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.255 1.266 transfer_rs2pw 487 10.6 0.005 0.006 1.189 1.261 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.212 1.256 mp_sum_d 4137 12.0 0.566 1.050 0.566 1.050 transfer_pw2rs 487 13.2 0.004 0.005 0.992 1.001 mp_allgather_i34 2286 14.5 0.618 0.997 0.618 0.997 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.946 0.952 acc_transpose_blocks_sync 82296 16.5 0.814 0.938 0.814 0.938 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.890 0.902 acc_transpose_blocks_kernels 27432 16.5 0.189 0.277 0.655 0.863 make_images_sizes 4572 15.5 0.005 0.005 0.574 0.823 mp_alltoall_i44 4572 16.5 0.569 0.818 0.569 0.818 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.861000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=467.545455, yerr=2.016461 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 522.260480E+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 0.008 0.032 32.540 32.541 qs_mol_dyn_low 1 2.0 0.003 0.003 32.316 32.324 qs_forces 11 3.9 0.002 0.003 32.227 32.228 qs_energies 11 4.9 0.003 0.004 30.679 30.680 scf_env_do_scf 11 5.9 0.000 0.001 25.967 25.967 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.469 23.470 dbcsr_multiply_generic 2286 12.5 0.095 0.098 17.036 17.109 qs_scf_new_mos 108 7.5 0.001 0.001 15.658 15.677 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.657 15.676 velocity_verlet 10 3.0 0.001 0.001 15.382 15.384 ot_scf_mini 108 9.5 0.002 0.002 14.890 14.913 multiply_cannon 2286 13.5 0.194 0.199 13.689 14.380 multiply_cannon_loop 2286 14.5 0.869 0.912 12.891 13.610 ot_mini 108 10.5 0.001 0.001 9.168 9.192 qs_ot_get_derivative 108 11.5 0.001 0.001 7.670 7.693 multiply_cannon_multrec 18288 15.5 1.892 2.851 6.957 7.217 rebuild_ks_matrix 119 8.3 0.000 0.000 6.055 6.069 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.055 6.069 dbcsr_mm_accdrv_process 38222 16.0 4.914 5.750 4.972 5.814 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.343 5.356 mp_waitall_1 158411 16.6 2.687 3.794 2.687 3.794 sum_up_and_integrate 119 10.3 0.001 0.001 3.607 3.612 integrate_v_rspace 119 11.3 0.002 0.003 3.594 3.601 qs_ot_get_p 119 10.4 0.001 0.001 3.493 3.515 init_scf_run 11 5.9 0.000 0.001 3.504 3.504 scf_env_initial_rho_setup 11 6.9 0.002 0.003 3.504 3.504 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.894 3.459 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.332 3.342 calculate_rho_elec 119 8.7 0.031 0.031 3.331 3.341 init_scf_loop 11 6.9 0.000 0.001 2.480 2.481 multiply_cannon_metrocomm3 18288 15.5 0.049 0.050 1.504 2.420 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.975 2.347 apply_single 119 13.6 0.000 0.000 1.975 2.347 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.293 2.299 calculate_first_density_matrix 1 7.0 0.000 0.001 2.248 2.250 make_m2s 4572 13.5 0.044 0.046 1.905 2.052 density_rs2pw 119 9.7 0.004 0.004 1.888 1.992 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.988 1.989 make_images 4572 14.5 0.193 0.205 1.818 1.966 pw_transfer 1439 11.6 0.065 0.070 1.924 1.932 grid_integrate_task_list 119 12.3 1.796 1.909 1.796 1.909 calculate_dm_sparse 119 9.5 0.000 0.001 1.869 1.876 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.831 1.840 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.760 1.769 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.728 1.737 cp_fm_diag_elpa_base 50 14.0 1.703 1.718 1.726 1.735 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.705 1.706 acc_transpose_blocks 18288 15.5 0.078 0.080 1.634 1.692 prepare_preconditioner 11 7.9 0.000 0.000 1.659 1.662 make_preconditioner 11 8.9 0.000 0.000 1.659 1.662 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.518 1.600 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.497 1.503 mp_sum_l 7287 12.8 1.056 1.498 1.056 1.498 ot_diis_step 108 11.5 0.012 0.012 1.483 1.483 fft_wrap_pw1pw2_140 487 13.2 0.179 0.183 1.457 1.468 potential_pw2rs 119 12.3 0.007 0.008 1.403 1.409 fft3d_ps 1201 14.6 0.548 0.567 1.385 1.396 grid_collocate_task_list 119 9.7 1.235 1.326 1.235 1.326 multiply_cannon_sync_h2d 18288 15.5 1.024 1.205 1.024 1.205 wfi_extrapolate 11 7.9 0.001 0.001 1.203 1.203 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.199 1.202 transfer_rs2pw 487 10.6 0.005 0.005 0.992 1.099 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.963 0.981 make_images_data 4572 15.5 0.047 0.052 0.793 0.978 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.948 0.948 hybrid_alltoall_any 4725 16.4 0.058 0.118 0.684 0.891 transfer_pw2rs 487 13.2 0.004 0.004 0.851 0.855 mp_alltoall_d11v 2130 13.8 0.705 0.807 0.705 0.807 acc_transpose_blocks_sync 54864 16.5 0.746 0.803 0.746 0.803 acc_transpose_blocks_kernels 18288 16.5 0.218 0.224 0.791 0.800 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.784 0.786 mp_alltoall_z22v 1201 16.6 0.682 0.751 0.682 0.751 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.671 0.738 cp_fm_cholesky_invert 11 10.9 0.710 0.714 0.710 0.714 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.541000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.000000, yerr=1.595448 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 560.140288E+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 0.011 0.026 37.705 37.706 qs_mol_dyn_low 1 2.0 0.003 0.003 37.032 37.042 qs_forces 11 3.9 0.002 0.003 36.975 36.976 qs_energies 11 4.9 0.002 0.004 35.258 35.263 scf_env_do_scf 11 5.9 0.000 0.001 29.805 29.806 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.373 26.373 dbcsr_multiply_generic 2286 12.5 0.101 0.104 20.256 20.398 velocity_verlet 10 3.0 0.001 0.002 18.659 18.661 qs_scf_new_mos 108 7.5 0.001 0.001 18.184 18.231 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.183 18.230 ot_scf_mini 108 9.5 0.002 0.003 17.141 17.186 multiply_cannon 2286 13.5 0.225 0.246 16.412 17.151 multiply_cannon_loop 2286 14.5 1.533 1.626 15.422 16.047 ot_mini 108 10.5 0.001 0.001 10.465 10.526 multiply_cannon_multrec 27432 15.5 2.449 3.115 9.184 9.482 qs_ot_get_derivative 108 11.5 0.001 0.001 8.570 8.616 dbcsr_mm_accdrv_process 47916 15.9 6.036 7.603 6.633 7.951 rebuild_ks_matrix 119 8.3 0.000 0.000 6.388 6.440 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.387 6.440 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.655 5.702 init_scf_run 11 5.9 0.000 0.001 4.039 4.040 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.039 4.040 qs_ot_get_p 119 10.4 0.001 0.001 3.801 3.868 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.239 3.575 sum_up_and_integrate 119 10.3 0.001 0.001 3.548 3.554 integrate_v_rspace 119 11.3 0.002 0.003 3.536 3.543 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.447 3.482 calculate_rho_elec 119 8.7 0.040 0.046 3.446 3.481 init_scf_loop 11 6.9 0.000 0.001 3.407 3.407 calculate_first_density_matrix 1 7.0 0.000 0.000 2.602 2.604 prepare_preconditioner 11 7.9 0.000 0.000 2.568 2.578 make_preconditioner 11 8.9 0.000 0.000 2.568 2.578 make_m2s 4572 13.5 0.054 0.056 2.437 2.548 acc_transpose_blocks 27432 15.5 0.119 0.122 2.436 2.520 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.177 2.501 make_images 4572 14.5 0.274 0.335 2.329 2.438 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.402 2.426 mp_waitall_1 137007 16.6 1.946 2.381 1.946 2.381 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.341 2.352 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.058 2.248 apply_single 119 13.6 0.000 0.000 2.058 2.248 calculate_dm_sparse 119 9.5 0.000 0.000 2.179 2.228 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.174 2.175 pw_transfer 1439 11.6 0.065 0.069 2.055 2.091 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.963 2.003 density_rs2pw 119 9.7 0.004 0.004 1.912 1.990 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.931 1.931 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.911 1.923 grid_integrate_task_list 119 12.3 1.837 1.903 1.837 1.903 ot_diis_step 108 11.5 0.012 0.013 1.852 1.853 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.667 1.677 cp_fm_diag_elpa_base 50 14.0 1.633 1.651 1.665 1.675 fft_wrap_pw1pw2_140 487 13.2 0.227 0.235 1.604 1.645 jit_kernel_multiply 8 16.2 0.531 1.636 0.531 1.636 acc_transpose_blocks_sync 82296 16.5 1.438 1.527 1.438 1.527 fft3d_ps 1201 14.6 0.592 0.651 1.451 1.477 wfi_extrapolate 11 7.9 0.001 0.001 1.383 1.383 mp_sum_l 7287 12.8 0.980 1.383 0.980 1.383 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.853 1.360 potential_pw2rs 119 12.3 0.009 0.010 1.353 1.357 grid_collocate_task_list 119 9.7 1.248 1.342 1.248 1.342 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.314 1.328 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.268 1.277 cp_fm_upper_to_full 72 14.2 0.812 1.153 0.812 1.153 dbcsr_complete_redistribute 329 12.2 0.141 0.220 0.873 1.141 qs_energies_init_hamiltonians 11 5.9 0.003 0.011 1.128 1.129 make_images_data 4572 15.5 0.048 0.053 0.939 1.069 transfer_rs2pw 487 10.6 0.004 0.005 0.955 1.040 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.791 0.961 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.652 0.915 acc_transpose_blocks_kernels 27432 16.5 0.272 0.279 0.852 0.880 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.873 mp_alltoall_d11v 2130 13.8 0.744 0.857 0.744 0.857 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.822 0.827 transfer_pw2rs 487 13.2 0.004 0.004 0.766 0.770 mp_alltoall_z22v 1201 16.6 0.741 0.769 0.741 0.769 cp_fm_cholesky_invert 11 10.9 0.759 0.762 0.759 0.762 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.706000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=532.090909, yerr=3.449757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 626.388992E+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 0.092 0.138 29.444 29.470 qs_mol_dyn_low 1 2.0 0.003 0.003 28.685 28.693 qs_forces 11 3.9 0.002 0.003 28.629 28.630 qs_energies 11 4.9 0.002 0.002 26.931 26.933 scf_env_do_scf 11 5.9 0.000 0.001 21.934 21.934 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.489 19.489 velocity_verlet 10 3.0 0.004 0.005 14.637 14.640 dbcsr_multiply_generic 2286 12.5 0.094 0.098 13.411 13.491 qs_scf_new_mos 108 7.5 0.001 0.001 11.863 11.887 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.863 11.886 multiply_cannon 2286 13.5 0.226 0.233 10.820 11.315 ot_scf_mini 108 9.5 0.002 0.002 11.162 11.185 multiply_cannon_loop 2286 14.5 0.646 0.660 9.901 10.098 multiply_cannon_multrec 9144 15.5 1.745 2.065 6.210 6.573 ot_mini 108 10.5 0.001 0.001 6.544 6.572 rebuild_ks_matrix 119 8.3 0.000 0.000 5.777 5.795 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.777 5.795 qs_ot_get_derivative 108 11.5 0.001 0.001 5.246 5.270 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.140 5.156 dbcsr_mm_accdrv_process 12550 15.8 3.932 4.382 4.356 4.426 init_scf_run 11 5.9 0.000 0.001 3.424 3.424 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.424 3.424 sum_up_and_integrate 119 10.3 0.001 0.001 3.411 3.415 integrate_v_rspace 119 11.3 0.003 0.003 3.401 3.405 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.318 3.323 calculate_rho_elec 119 8.7 0.060 0.061 3.317 3.323 qs_ot_get_p 119 10.4 0.001 0.001 2.726 2.765 init_scf_loop 11 6.9 0.001 0.001 2.426 2.427 calculate_first_density_matrix 1 7.0 0.000 0.000 2.298 2.299 pw_transfer 1439 11.6 0.066 0.068 2.096 2.105 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.002 2.012 mp_waitall_1 115863 16.7 1.478 1.967 1.478 1.967 make_m2s 4572 13.5 0.033 0.034 1.803 1.961 grid_integrate_task_list 119 12.3 1.868 1.921 1.868 1.921 make_images 4572 14.5 0.270 0.300 1.713 1.869 density_rs2pw 119 9.7 0.003 0.003 1.741 1.817 calculate_dm_sparse 119 9.5 0.000 0.000 1.789 1.808 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.757 1.774 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.765 1.767 prepare_preconditioner 11 7.9 0.000 0.000 1.698 1.701 make_preconditioner 11 8.9 0.000 0.000 1.698 1.701 fft_wrap_pw1pw2_140 487 13.2 0.324 0.330 1.670 1.681 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.662 1.664 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.590 1.614 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.524 1.524 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.505 1.512 acc_transpose_blocks 9144 15.5 0.042 0.044 1.451 1.475 grid_collocate_task_list 119 9.7 1.297 1.405 1.297 1.405 fft3d_ps 1201 14.6 0.650 0.663 1.355 1.366 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.361 1.362 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.324 1.336 ot_diis_step 108 11.5 0.013 0.013 1.286 1.286 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.268 1.276 cp_fm_diag_elpa_base 50 14.0 1.241 1.259 1.267 1.275 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.233 1.263 apply_single 119 13.6 0.000 0.000 1.232 1.263 potential_pw2rs 119 12.3 0.010 0.010 1.225 1.227 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.185 1.190 jit_kernel_multiply 6 15.2 0.383 1.187 0.383 1.187 wfi_extrapolate 11 7.9 0.001 0.001 1.075 1.075 hybrid_alltoall_any 4725 16.4 0.065 0.177 0.750 0.965 make_images_data 4572 15.5 0.042 0.045 0.777 0.938 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.924 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.418 0.888 qs_env_update_s_mstruct 11 6.9 0.043 0.045 0.809 0.855 cp_fm_cholesky_invert 11 10.9 0.847 0.849 0.847 0.849 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.819 0.825 transfer_rs2pw 487 10.6 0.004 0.004 0.754 0.819 mp_alltoall_d11v 2130 13.8 0.717 0.780 0.717 0.780 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.758 0.761 acc_transpose_blocks_sync 27432 16.5 0.725 0.745 0.725 0.745 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.669 0.674 mp_allgather_i34 2286 14.5 0.234 0.666 0.234 0.666 qs_create_task_list 11 7.9 0.067 0.084 0.618 0.639 transfer_pw2rs 487 13.2 0.003 0.004 0.633 0.635 mp_alltoall_z22v 1201 16.6 0.580 0.616 0.580 0.616 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.470000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=593.454545, yerr=5.532772 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 763.486208E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 42.989 42.990 qs_mol_dyn_low 1 2.0 0.003 0.004 42.612 42.777 qs_forces 11 3.9 0.002 0.002 42.529 42.530 qs_energies 11 4.9 0.002 0.002 40.508 40.512 scf_env_do_scf 11 5.9 0.001 0.001 34.574 34.575 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.874 26.876 velocity_verlet 10 3.0 0.001 0.002 23.994 23.999 dbcsr_multiply_generic 2286 12.5 0.103 0.105 18.977 19.171 qs_scf_new_mos 108 7.5 0.001 0.001 17.203 17.297 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.202 17.297 ot_scf_mini 108 9.5 0.002 0.002 16.039 16.138 multiply_cannon 2286 13.5 0.301 0.309 15.060 15.957 multiply_cannon_loop 2286 14.5 0.868 0.887 13.782 14.719 ot_mini 108 10.5 0.001 0.001 9.747 9.857 multiply_cannon_multrec 9144 15.5 3.411 4.839 8.758 8.827 qs_ot_get_derivative 108 11.5 0.001 0.001 7.663 7.762 init_scf_loop 11 6.9 0.001 0.001 7.674 7.676 rebuild_ks_matrix 119 8.3 0.000 0.000 7.263 7.401 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.262 7.401 prepare_preconditioner 11 7.9 0.000 0.000 6.712 6.725 make_preconditioner 11 8.9 0.000 0.000 6.712 6.725 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.543 6.669 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.283 6.604 dbcsr_mm_accdrv_process 12550 15.8 4.554 6.462 5.212 6.518 cp_fm_upper_to_full 72 14.2 3.139 4.511 3.139 4.511 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.184 4.189 calculate_rho_elec 119 8.7 0.117 0.120 4.183 4.188 init_scf_run 11 5.9 0.000 0.001 3.885 3.885 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.885 3.885 sum_up_and_integrate 119 10.3 0.001 0.001 3.835 3.841 integrate_v_rspace 119 11.3 0.003 0.003 3.824 3.831 qs_ot_get_p 119 10.4 0.001 0.001 3.351 3.489 mp_waitall_1 94719 16.7 2.300 3.250 2.300 3.250 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.798 3.195 pw_transfer 1439 11.6 0.069 0.069 3.028 3.032 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.930 2.933 dbcsr_complete_redistribute 329 12.2 0.282 0.285 1.957 2.785 make_m2s 4572 13.5 0.037 0.038 2.371 2.546 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.229 2.545 apply_single 119 13.6 0.000 0.000 2.229 2.545 fft_wrap_pw1pw2_140 487 13.2 0.649 0.652 2.500 2.505 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.658 2.469 make_images 4572 14.5 0.353 0.384 2.251 2.427 calculate_first_density_matrix 1 7.0 0.000 0.000 2.405 2.407 mp_alltoall_i22 627 13.8 1.459 2.292 1.459 2.292 calculate_dm_sparse 119 9.5 0.000 0.000 2.265 2.281 density_rs2pw 119 9.7 0.003 0.004 2.220 2.237 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.423 2.226 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.359 2.211 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.068 2.119 grid_integrate_task_list 119 12.3 2.074 2.112 2.074 2.112 ot_diis_step 108 11.5 0.014 0.015 2.060 2.060 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.984 1.985 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.924 1.924 acc_transpose_blocks 9144 15.5 0.044 0.046 1.829 1.872 fft3d_ps 1201 14.6 0.869 0.887 1.851 1.854 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.768 1.769 mp_sum_l 7287 12.8 0.994 1.766 0.994 1.766 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.612 1.632 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.623 1.624 grid_collocate_task_list 119 9.7 1.517 1.534 1.517 1.534 wfi_extrapolate 11 7.9 0.001 0.001 1.415 1.416 cp_fm_cholesky_invert 11 10.9 1.399 1.403 1.399 1.403 hybrid_alltoall_any 4725 16.4 0.091 0.150 1.093 1.353 potential_pw2rs 119 12.3 0.014 0.014 1.345 1.347 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.332 1.332 cp_fm_diag_elpa_base 50 14.0 1.189 1.242 1.330 1.331 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.305 1.324 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.265 1.272 make_images_data 4572 15.5 0.046 0.049 1.024 1.247 mp_alltoall_d11v 2130 13.8 1.166 1.199 1.166 1.199 acc_transpose_blocks_sync 27432 16.5 1.110 1.140 1.110 1.140 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.099 1.116 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.995 1.059 jit_kernel_multiply 6 15.7 0.629 1.013 0.629 1.013 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.929 0.942 qs_create_task_list 11 7.9 0.002 0.003 0.928 0.940 generate_qs_task_list 11 8.9 0.366 0.385 0.926 0.938 mp_alltoall_z22v 1201 16.6 0.845 0.868 0.845 0.868 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.990000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=716.909091, yerr=15.382721 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 504.537088E+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 504654. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.030 89.789 89.790 qs_mol_dyn_low 1 2.0 0.003 0.004 89.507 89.517 qs_forces 11 3.9 0.003 0.003 84.828 84.829 qs_energies 11 4.9 0.002 0.003 81.860 81.873 scf_env_do_scf 11 5.9 0.000 0.001 72.845 72.847 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 66.851 66.852 dbcsr_multiply_generic 2055 12.4 0.105 0.108 51.892 52.291 velocity_verlet 10 3.0 0.001 0.001 49.488 49.537 qs_scf_new_mos 99 7.5 0.000 0.001 49.111 49.232 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.110 49.232 ot_scf_mini 99 9.5 0.002 0.002 46.692 46.778 multiply_cannon 2055 13.4 0.183 0.187 42.868 43.946 multiply_cannon_loop 2055 14.4 1.800 1.847 41.772 42.894 ot_mini 99 10.5 0.001 0.001 27.436 27.534 qs_ot_get_derivative 99 11.5 0.001 0.001 20.540 20.677 multiply_cannon_multrec 49320 15.4 11.305 12.023 17.335 18.253 rebuild_ks_matrix 110 8.3 0.000 0.000 14.902 15.143 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.901 15.142 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.069 13.272 mp_waitall_1 220248 16.4 11.293 12.090 11.293 12.090 qs_ot_get_p 110 10.4 0.001 0.001 10.648 10.774 multiply_cannon_sync_h2d 49320 15.4 9.518 10.392 9.518 10.392 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.026 8.552 multiply_cannon_metrocomm3 49320 15.4 0.082 0.085 6.671 8.129 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.250 7.745 apply_single 110 13.6 0.000 0.000 7.249 7.744 qs_ot_p2m_diag 48 11.0 0.012 0.019 7.312 7.333 sum_up_and_integrate 110 10.3 0.002 0.003 7.270 7.283 integrate_v_rspace 110 11.3 0.002 0.003 7.245 7.264 init_scf_run 11 5.9 0.000 0.001 6.904 6.905 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.904 6.905 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.751 6.873 calculate_rho_elec 110 8.6 0.020 0.024 6.751 6.873 ot_diis_step 99 11.5 0.006 0.006 6.636 6.637 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.431 6.431 dbcsr_mm_accdrv_process 87628 16.1 3.087 3.170 5.900 6.153 init_scf_loop 11 6.9 0.000 0.000 5.960 5.961 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.762 5.786 cp_fm_diag_elpa_base 48 14.0 5.745 5.770 5.760 5.785 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.517 5.572 mp_sum_l 6594 12.7 4.345 5.178 4.345 5.178 mp_sum_dm 438 4.9 4.720 4.793 4.720 4.793 update_particle_set 20 4.0 0.000 0.000 4.612 4.661 md_write_output 11 3.9 0.002 0.125 0.050 4.661 md_output 10 3.0 0.000 0.000 0.051 4.570 write_trajectory 44 4.9 0.001 0.008 0.048 4.535 write_particle_coordinates 11 5.9 0.047 4.528 0.047 4.528 make_m2s 4110 13.4 0.061 0.065 4.222 4.318 make_images 4110 14.4 0.178 0.190 4.125 4.224 wfi_extrapolate 11 7.9 0.001 0.001 4.199 4.199 density_rs2pw 110 9.6 0.004 0.004 3.747 3.936 calculate_dm_sparse 110 9.5 0.001 0.001 3.803 3.899 prepare_preconditioner 11 7.9 0.000 0.000 3.738 3.760 make_preconditioner 11 8.9 0.000 0.000 3.738 3.760 multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 2.563 3.610 pw_transfer 1331 11.6 0.055 0.067 3.495 3.593 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.511 3.577 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.569 3.573 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.407 3.508 grid_integrate_task_list 110 12.3 3.255 3.459 3.255 3.459 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.298 3.350 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.188 3.260 fft_wrap_pw1pw2_140 451 13.1 0.307 0.331 2.816 2.916 potential_pw2rs 110 12.3 0.005 0.006 2.840 2.873 fft3d_ps 1111 14.6 0.803 0.899 2.703 2.781 mp_alltoall_d11v 2046 13.8 2.208 2.661 2.208 2.661 acc_transpose_blocks 49320 15.4 0.212 0.219 2.581 2.643 calculate_first_density_matrix 1 7.0 0.000 0.000 2.597 2.602 jit_kernel_multiply 13 15.9 2.532 2.547 2.532 2.547 grid_collocate_task_list 110 9.6 2.159 2.278 2.159 2.278 transfer_rs2pw 451 10.6 0.005 0.006 2.088 2.251 cp_fm_cholesky_invert 11 10.9 2.084 2.088 2.084 2.088 mp_waitany 14300 13.8 1.844 2.088 1.844 2.088 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.972 2.034 make_images_data 4110 15.4 0.043 0.048 1.846 1.970 mp_sum_d 3891 11.9 1.449 1.943 1.449 1.943 transfer_pw2rs 451 13.1 0.006 0.007 1.897 1.924 hybrid_alltoall_any 4261 16.3 0.084 0.488 1.592 1.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=89.790000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=478.454545, yerr=3.798651 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 595.673088E+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 3498746. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 70.807 70.807 qs_mol_dyn_low 1 2.0 0.003 0.003 70.583 70.592 qs_forces 11 3.9 0.003 0.003 70.516 70.517 qs_energies 11 4.9 0.002 0.002 67.170 67.173 scf_env_do_scf 11 5.9 0.000 0.001 58.648 58.651 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.336 50.336 dbcsr_multiply_generic 2055 12.4 0.114 0.117 38.288 38.512 velocity_verlet 10 3.0 0.001 0.002 37.072 37.073 qs_scf_new_mos 99 7.5 0.001 0.001 34.194 34.346 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.194 34.345 multiply_cannon 2055 13.4 0.225 0.245 31.398 32.814 ot_scf_mini 99 9.5 0.003 0.003 32.500 32.640 multiply_cannon_loop 2055 14.4 1.161 1.193 30.163 31.047 ot_mini 99 10.5 0.001 0.001 18.737 18.880 multiply_cannon_multrec 24660 15.4 6.949 8.970 13.999 15.808 rebuild_ks_matrix 110 8.3 0.000 0.000 13.751 13.848 qs_ks_build_kohn_sham_matrix 110 9.3 0.051 0.094 13.750 13.847 qs_ot_get_derivative 99 11.5 0.001 0.001 12.946 13.078 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.107 12.193 mp_waitall_1 176588 16.5 7.819 10.705 7.819 10.705 multiply_cannon_metrocomm3 24660 15.4 0.074 0.076 5.266 8.517 init_scf_loop 11 6.9 0.008 0.024 8.277 8.277 multiply_cannon_sync_h2d 24660 15.4 6.382 7.550 6.382 7.550 qs_ot_get_p 110 10.4 0.001 0.001 7.041 7.218 dbcsr_mm_accdrv_process 52282 16.1 5.561 6.297 6.881 7.211 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.430 7.050 apply_single 110 13.6 0.000 0.001 6.430 7.049 sum_up_and_integrate 110 10.3 0.001 0.003 6.506 6.518 integrate_v_rspace 110 11.3 0.002 0.003 6.479 6.492 prepare_preconditioner 11 7.9 0.000 0.000 6.165 6.226 make_preconditioner 11 8.9 0.000 0.000 6.165 6.226 init_scf_run 11 5.9 0.000 0.001 6.147 6.147 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.147 6.147 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.069 6.077 calculate_rho_elec 110 8.6 0.039 0.047 6.069 6.077 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.717 5.913 ot_diis_step 99 11.5 0.010 0.011 5.735 5.735 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.833 5.530 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.041 5.063 make_m2s 4110 13.4 0.057 0.060 4.369 4.751 make_images 4110 14.4 0.407 0.465 4.256 4.632 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.559 4.559 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.931 3.945 cp_fm_diag_elpa_base 48 14.0 3.879 3.898 3.928 3.942 pw_transfer 1331 11.6 0.066 0.075 3.694 3.838 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.587 3.735 wfi_extrapolate 11 7.9 0.001 0.001 3.569 3.569 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.429 3.501 density_rs2pw 110 9.6 0.004 0.004 3.302 3.457 grid_integrate_task_list 110 12.3 3.151 3.308 3.151 3.308 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.260 3.262 fft_wrap_pw1pw2_140 451 13.1 0.356 0.378 3.007 3.158 calculate_dm_sparse 110 9.5 0.001 0.001 3.001 3.037 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.924 2.973 cp_fm_cholesky_invert 11 10.9 2.942 2.951 2.942 2.951 fft3d_ps 1111 14.6 1.117 1.361 2.681 2.841 make_images_data 4110 15.4 0.049 0.053 2.359 2.769 hybrid_alltoall_any 4261 16.3 0.105 0.458 2.045 2.659 mp_sum_l 6594 12.7 1.892 2.535 1.892 2.535 calculate_first_density_matrix 1 7.0 0.000 0.000 2.474 2.476 potential_pw2rs 110 12.3 0.008 0.009 2.379 2.392 grid_collocate_task_list 110 9.6 2.169 2.326 2.169 2.326 mp_alltoall_d11v 2046 13.8 1.849 2.057 1.849 2.057 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.023 2.041 acc_transpose_blocks 24660 15.4 0.115 0.120 1.995 2.032 jit_kernel_multiply 10 16.3 0.949 1.895 0.949 1.895 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.861 1.862 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.801 1.814 multiply_cannon_metrocomm4 22605 15.4 0.074 0.079 0.769 1.808 transfer_rs2pw 451 10.6 0.006 0.007 1.518 1.733 mp_allgather_i34 2055 14.4 0.542 1.591 0.542 1.591 mp_irecv_dv 57340 16.2 0.644 1.590 0.644 1.590 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.543 1.554 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.388 1.495 dbcsr_complete_redistribute 325 12.2 0.232 0.296 1.225 1.494 cp_fm_cholesky_decompose 22 10.9 1.474 1.480 1.474 1.480 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.807000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.636364, yerr=8.093462 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 668.131328E+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 0.010 0.055 64.957 64.958 qs_mol_dyn_low 1 2.0 0.003 0.004 64.660 64.670 qs_forces 11 3.9 0.003 0.003 64.574 64.574 qs_energies 11 4.9 0.002 0.002 61.326 61.332 scf_env_do_scf 11 5.9 0.000 0.001 53.223 53.224 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 43.447 43.447 velocity_verlet 10 3.0 0.001 0.001 35.181 35.183 dbcsr_multiply_generic 2055 12.4 0.111 0.114 30.172 30.648 qs_scf_new_mos 99 7.5 0.001 0.001 28.095 28.211 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.095 28.210 ot_scf_mini 99 9.5 0.002 0.003 26.755 26.878 multiply_cannon 2055 13.4 0.211 0.219 22.950 24.292 multiply_cannon_loop 2055 14.4 0.820 0.847 21.651 23.117 ot_mini 99 10.5 0.001 0.001 14.836 14.965 rebuild_ks_matrix 110 8.3 0.000 0.000 12.608 12.799 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.607 12.798 mp_waitall_1 139946 16.5 7.845 11.538 7.845 11.538 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.109 11.281 multiply_cannon_multrec 16440 15.4 3.507 4.375 9.713 10.520 qs_ot_get_derivative 99 11.5 0.001 0.001 10.262 10.385 init_scf_loop 11 6.9 0.000 0.001 9.731 9.732 multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.817 8.313 prepare_preconditioner 11 7.9 0.000 0.000 7.887 7.909 make_preconditioner 11 8.9 0.000 0.000 7.886 7.909 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.174 7.560 qs_ot_get_p 110 10.4 0.001 0.001 6.860 7.021 sum_up_and_integrate 110 10.3 0.001 0.002 6.612 6.626 integrate_v_rspace 110 11.3 0.003 0.003 6.586 6.600 dbcsr_mm_accdrv_process 34862 16.1 5.327 5.735 6.055 6.238 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.131 6.144 calculate_rho_elec 110 8.6 0.059 0.059 6.131 6.143 init_scf_run 11 5.9 0.000 0.001 5.643 5.643 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.643 5.643 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.011 5.519 apply_single 110 13.6 0.000 0.000 5.011 5.519 make_m2s 4110 13.4 0.050 0.051 4.650 5.060 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.937 4.948 make_images 4110 14.4 0.401 0.525 4.531 4.940 ot_diis_step 99 11.5 0.011 0.011 4.514 4.514 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.513 4.513 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.479 4.120 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.839 3.844 cp_fm_diag_elpa_base 48 14.0 3.767 3.797 3.837 3.842 multiply_cannon_sync_h2d 16440 15.4 3.170 3.840 3.170 3.840 pw_transfer 1331 11.6 0.066 0.073 3.817 3.834 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.710 3.730 density_rs2pw 110 9.6 0.004 0.004 3.351 3.639 grid_integrate_task_list 110 12.3 3.180 3.395 3.180 3.395 cp_fm_cholesky_invert 11 10.9 3.350 3.359 3.350 3.359 wfi_extrapolate 11 7.9 0.001 0.001 3.179 3.179 fft_wrap_pw1pw2_140 451 13.1 0.461 0.470 3.108 3.128 make_images_data 4110 15.4 0.047 0.051 2.555 3.085 hybrid_alltoall_any 4261 16.3 0.108 0.377 2.253 2.874 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.794 2.866 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.837 2.838 mp_sum_l 6594 12.7 1.973 2.743 1.973 2.743 multiply_cannon_metrocomm4 14385 15.4 0.047 0.052 0.919 2.679 calculate_dm_sparse 110 9.5 0.001 0.001 2.616 2.651 fft3d_ps 1111 14.6 1.119 1.127 2.629 2.646 mp_irecv_dv 48980 15.7 0.845 2.540 0.845 2.540 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.455 2.518 potential_pw2rs 110 12.3 0.011 0.011 2.449 2.472 mp_alltoall_d11v 2046 13.8 1.958 2.424 1.958 2.424 calculate_first_density_matrix 1 7.0 0.000 0.000 2.366 2.367 grid_collocate_task_list 110 9.6 2.217 2.361 2.217 2.361 dbcsr_complete_redistribute 325 12.2 0.311 0.343 1.593 2.070 cp_fm_cholesky_decompose 22 10.9 1.948 1.967 1.948 1.967 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.953 1.953 cp_fm_upper_to_full 70 14.2 1.411 1.818 1.411 1.818 transfer_rs2pw 451 10.6 0.005 0.006 1.531 1.792 mp_allgather_i34 2055 14.4 0.613 1.719 0.613 1.719 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.696 1.713 acc_transpose_blocks 16440 15.4 0.078 0.081 1.581 1.644 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.055 1.515 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.476 1.486 mp_waitany 17072 13.8 1.184 1.480 1.184 1.480 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.439 1.470 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.352 1.462 transfer_pw2rs 451 13.1 0.005 0.005 1.409 1.427 rs_gather_matrices 110 12.3 0.136 0.150 0.903 1.353 mp_alltoall_z22v 1111 16.6 1.297 1.319 1.297 1.319 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=64.958000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.818182, yerr=8.788610 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 736.378880E+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 0.045 0.074 65.774 65.789 qs_mol_dyn_low 1 2.0 0.003 0.004 65.376 65.391 qs_forces 11 3.9 0.003 0.003 65.267 65.268 qs_energies 11 4.9 0.003 0.011 61.852 61.856 scf_env_do_scf 11 5.9 0.003 0.018 53.588 53.591 scf_env_do_scf_inner_loop 99 6.5 0.017 0.025 41.968 41.970 velocity_verlet 10 3.0 0.037 0.050 36.986 36.993 dbcsr_multiply_generic 2055 12.4 0.115 0.119 30.604 30.860 qs_scf_new_mos 99 7.5 0.003 0.018 27.455 27.563 qs_scf_loop_do_ot 99 8.5 0.006 0.044 27.452 27.562 ot_scf_mini 99 9.5 0.009 0.054 25.762 25.873 multiply_cannon 2055 13.4 0.239 0.257 23.579 24.492 multiply_cannon_loop 2055 14.4 1.430 1.473 22.191 22.905 ot_mini 99 10.5 0.001 0.001 14.889 15.033 multiply_cannon_multrec 24660 15.4 4.096 6.861 13.016 14.189 rebuild_ks_matrix 110 8.3 0.000 0.000 11.914 12.024 qs_ks_build_kohn_sham_matrix 110 9.3 0.020 0.046 11.914 12.023 init_scf_loop 11 6.9 0.001 0.008 11.580 11.581 qs_ot_get_derivative 99 11.5 0.001 0.001 10.736 10.861 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.490 10.589 prepare_preconditioner 11 7.9 0.000 0.000 9.764 9.776 make_preconditioner 11 8.9 0.000 0.001 9.764 9.776 dbcsr_mm_accdrv_process 52304 16.0 7.709 9.118 8.762 9.720 make_full_inverse_cholesky 11 9.9 0.006 0.046 8.002 9.466 sum_up_and_integrate 110 10.3 0.001 0.002 6.189 6.201 integrate_v_rspace 110 11.3 0.003 0.003 6.163 6.174 qs_ot_get_p 110 10.4 0.001 0.001 5.855 6.002 mp_waitall_1 121746 16.5 4.083 5.856 4.083 5.856 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.806 5.816 calculate_rho_elec 110 8.6 0.077 0.081 5.806 5.816 make_m2s 4110 13.4 0.060 0.062 5.291 5.628 init_scf_run 11 5.9 0.000 0.001 5.492 5.493 scf_env_initial_rho_setup 11 6.9 0.003 0.019 5.491 5.492 make_images 4110 14.4 0.577 0.700 5.148 5.480 cp_fm_upper_to_full 70 14.2 3.348 4.861 3.348 4.861 ot_diis_step 99 11.5 0.011 0.012 4.116 4.116 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.032 4.114 apply_single 110 13.6 0.000 0.000 4.032 4.114 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.933 3.949 pw_transfer 1331 11.6 0.065 0.073 3.737 3.770 dbcsr_complete_redistribute 325 12.2 0.416 0.460 2.615 3.764 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.630 3.667 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.592 3.656 grid_integrate_task_list 110 12.3 3.278 3.452 3.278 3.452 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.337 3.400 cp_dbcsr_syevd 48 12.0 0.003 0.004 3.366 3.366 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.106 3.237 fft_wrap_pw1pw2_140 451 13.1 0.530 0.544 3.130 3.167 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.375 3.122 density_rs2pw 110 9.6 0.004 0.004 2.944 3.120 calculate_dm_sparse 110 9.5 0.001 0.001 2.980 3.010 wfi_extrapolate 11 7.9 0.001 0.001 2.964 2.964 hybrid_alltoall_any 4261 16.3 0.123 0.463 2.291 2.936 make_images_data 4110 15.4 0.049 0.052 2.573 2.910 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.752 2.868 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.837 2.846 cp_fm_diag_elpa_base 48 14.0 2.691 2.749 2.834 2.843 mp_alltoall_i22 605 13.7 1.652 2.814 1.652 2.814 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.796 2.798 cp_fm_cholesky_invert 11 10.9 2.615 2.624 2.615 2.624 acc_transpose_blocks 24660 15.4 0.111 0.113 2.455 2.561 multiply_cannon_sync_h2d 24660 15.4 2.360 2.517 2.360 2.517 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.439 2.479 fft3d_ps 1111 14.6 1.152 1.191 2.457 2.470 grid_collocate_task_list 110 9.6 2.263 2.459 2.263 2.459 calculate_first_density_matrix 1 7.0 0.001 0.023 2.429 2.436 qs_energies_init_hamiltonians 11 5.9 0.013 0.022 2.258 2.259 potential_pw2rs 110 12.3 0.013 0.013 2.029 2.033 mp_alltoall_d11v 2046 13.8 1.726 2.012 1.726 2.012 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.797 1.837 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.713 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.664 1.675 cp_fm_cholesky_decompose 22 10.9 1.614 1.653 1.614 1.653 mp_sum_l 6594 12.7 1.065 1.646 1.065 1.646 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.537 1.555 acc_transpose_blocks_sync 73980 16.4 1.448 1.543 1.448 1.543 jit_kernel_multiply 8 16.1 0.703 1.456 0.703 1.456 multiply_cannon_metrocomm4 20550 15.4 0.059 0.063 0.845 1.413 transfer_rs2pw 451 10.6 0.005 0.006 1.164 1.363 mp_irecv_dv 62702 16.1 0.743 1.335 0.743 1.335 mp_waitany 13376 13.8 1.058 1.322 1.058 1.322 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.789000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.909091, yerr=8.743356 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 852.901888E+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 0.025 0.050 54.768 54.776 qs_mol_dyn_low 1 2.0 0.003 0.003 54.473 54.532 qs_forces 11 3.9 0.003 0.003 54.404 54.406 qs_energies 11 4.9 0.003 0.005 50.757 50.761 scf_env_do_scf 11 5.9 0.000 0.001 42.515 42.515 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.905 34.905 velocity_verlet 10 3.0 0.002 0.002 30.901 30.904 dbcsr_multiply_generic 2055 12.4 0.106 0.107 23.076 23.239 qs_scf_new_mos 99 7.5 0.001 0.001 20.408 20.507 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.408 20.507 ot_scf_mini 99 9.5 0.002 0.002 19.164 19.239 multiply_cannon 2055 13.4 0.238 0.255 17.652 18.831 multiply_cannon_loop 2055 14.4 0.600 0.620 16.443 16.764 rebuild_ks_matrix 110 8.3 0.000 0.000 11.588 11.658 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.588 11.658 ot_mini 99 10.5 0.001 0.001 10.671 10.746 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.304 10.367 multiply_cannon_multrec 8220 15.4 3.184 4.691 7.606 8.758 init_scf_loop 11 6.9 0.001 0.001 7.565 7.566 mp_waitall_1 103326 16.6 5.807 7.366 5.807 7.366 qs_ot_get_derivative 99 11.5 0.001 0.001 6.902 6.977 sum_up_and_integrate 110 10.3 0.001 0.002 6.185 6.198 integrate_v_rspace 110 11.3 0.003 0.003 6.159 6.171 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.960 5.977 calculate_rho_elec 110 8.6 0.113 0.113 5.959 5.976 prepare_preconditioner 11 7.9 0.000 0.000 5.933 5.938 make_preconditioner 11 8.9 0.000 0.000 5.933 5.938 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.512 5.587 dbcsr_mm_accdrv_process 17442 15.9 3.087 4.105 4.283 5.210 init_scf_run 11 5.9 0.000 0.001 5.119 5.119 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.118 5.119 qs_ot_get_p 110 10.4 0.001 0.001 4.583 4.659 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 3.054 4.433 make_m2s 4110 13.4 0.038 0.040 4.094 4.279 make_images 4110 14.4 0.646 0.707 3.962 4.144 pw_transfer 1331 11.6 0.066 0.070 4.058 4.068 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.950 3.964 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.796 3.856 apply_single 110 13.6 0.000 0.000 3.796 3.856 ot_diis_step 99 11.5 0.012 0.012 3.747 3.747 grid_integrate_task_list 110 12.3 3.394 3.483 3.394 3.483 fft_wrap_pw1pw2_140 451 13.1 0.719 0.735 3.434 3.447 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.241 3.244 density_rs2pw 110 9.6 0.004 0.004 2.992 3.183 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.906 2.907 cp_fm_cholesky_invert 11 10.9 2.851 2.854 2.851 2.854 wfi_extrapolate 11 7.9 0.001 0.001 2.672 2.672 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.668 2.669 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.519 2.521 fft3d_ps 1111 14.6 1.291 1.297 2.494 2.514 hybrid_alltoall_any 4261 16.3 0.200 0.849 2.137 2.510 calculate_dm_sparse 110 9.5 0.001 0.001 2.469 2.509 multiply_cannon_sync_h2d 8220 15.4 2.362 2.497 2.362 2.497 grid_collocate_task_list 110 9.6 2.368 2.489 2.368 2.489 make_images_data 4110 15.4 0.040 0.046 2.160 2.413 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.401 2.409 cp_fm_diag_elpa_base 48 14.0 2.347 2.368 2.400 2.408 calculate_first_density_matrix 1 7.0 0.000 0.000 2.350 2.352 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.160 2.186 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.986 2.030 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 2.008 potential_pw2rs 110 12.3 0.015 0.016 1.996 1.998 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.887 1.930 mp_alltoall_d11v 2046 13.8 1.588 1.747 1.588 1.747 cp_fm_cholesky_decompose 22 10.9 1.648 1.666 1.648 1.666 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.610 1.617 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.494 1.604 dbcsr_complete_redistribute 325 12.2 0.557 0.592 1.404 1.484 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.427 1.440 mp_allgather_i34 2055 14.4 0.376 1.397 0.376 1.397 acc_transpose_blocks 8220 15.4 0.040 0.041 1.346 1.381 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.481 1.319 qs_create_task_list 11 7.9 0.000 0.001 1.203 1.302 generate_qs_task_list 11 8.9 0.373 0.440 1.202 1.301 mp_irecv_dv 24056 15.7 0.455 1.281 0.455 1.281 transfer_rs2pw 451 10.6 0.005 0.005 1.093 1.264 jit_kernel_multiply 7 15.6 0.873 1.237 0.873 1.237 mp_waitany 9240 13.8 1.046 1.219 1.046 1.219 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.782 1.166 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.122 1.156 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.776000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=806.000000, yerr=12.975501 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 1.413403E+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 0.054 0.099 89.528 89.556 qs_mol_dyn_low 1 2.0 0.003 0.003 89.075 89.096 qs_forces 11 3.9 0.003 0.003 89.009 89.010 qs_energies 11 4.9 0.002 0.002 84.818 84.820 scf_env_do_scf 11 5.9 0.000 0.001 74.707 74.708 velocity_verlet 10 3.0 0.002 0.002 56.940 56.945 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 46.099 46.101 dbcsr_multiply_generic 2055 12.4 0.122 0.127 30.158 30.306 init_scf_loop 11 6.9 0.001 0.001 28.529 28.531 qs_scf_new_mos 99 7.5 0.001 0.001 27.899 27.991 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.898 27.991 prepare_preconditioner 11 7.9 0.000 0.000 26.467 26.479 make_preconditioner 11 8.9 0.000 0.000 26.466 26.479 ot_scf_mini 99 9.5 0.002 0.002 26.082 26.166 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.759 25.910 multiply_cannon 2055 13.4 0.334 0.357 22.708 23.321 multiply_cannon_loop 2055 14.4 0.824 0.847 20.858 21.251 cp_fm_upper_to_full 70 14.2 12.643 18.035 12.643 18.035 ot_mini 99 10.5 0.001 0.001 14.645 14.726 rebuild_ks_matrix 110 8.3 0.000 0.000 14.169 14.263 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.168 14.262 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.852 12.938 dbcsr_complete_redistribute 325 12.2 1.001 1.056 7.299 10.423 qs_ot_get_derivative 99 11.5 0.001 0.001 9.851 9.932 multiply_cannon_multrec 8220 15.4 4.085 4.255 9.754 9.867 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.272 9.400 mp_waitall_1 84994 16.7 7.846 8.895 7.846 8.895 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.692 8.793 mp_alltoall_i22 605 13.7 5.327 8.491 5.327 8.491 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.603 7.636 calculate_rho_elec 110 8.6 0.222 0.223 7.602 7.636 sum_up_and_integrate 110 10.3 0.002 0.002 7.037 7.051 integrate_v_rspace 110 11.3 0.003 0.004 7.009 7.023 qs_ot_get_p 110 10.4 0.001 0.001 6.058 6.158 make_m2s 4110 13.4 0.043 0.043 5.500 6.032 pw_transfer 1331 11.6 0.075 0.075 5.937 5.942 make_images 4110 14.4 0.881 0.936 5.311 5.841 init_scf_run 11 5.9 0.000 0.001 5.830 5.830 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.830 5.830 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.820 5.825 dbcsr_mm_accdrv_process 11614 15.7 4.006 4.475 5.521 5.721 cp_fm_cholesky_invert 11 10.9 5.524 5.529 5.524 5.529 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.874 5.402 apply_single 110 13.6 0.000 0.000 4.874 5.402 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.072 5.384 fft_wrap_pw1pw2_140 451 13.1 1.367 1.371 5.075 5.081 ot_diis_step 99 11.5 0.015 0.016 4.762 4.762 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.342 4.348 density_rs2pw 110 9.6 0.004 0.004 4.043 4.060 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.813 3.814 grid_integrate_task_list 110 12.3 3.682 3.749 3.682 3.749 hybrid_alltoall_any 4261 16.3 0.263 0.563 2.900 3.678 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.661 3.662 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.130 3.606 make_images_data 4110 15.4 0.045 0.048 2.893 3.567 fft3d_ps 1111 14.6 1.883 1.887 3.525 3.534 wfi_extrapolate 11 7.9 0.001 0.001 3.433 3.434 calculate_dm_sparse 110 9.5 0.001 0.001 3.202 3.229 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.203 3.203 cp_fm_diag_elpa_base 48 14.0 2.671 2.870 3.201 3.201 multiply_cannon_sync_h2d 8220 15.4 3.128 3.160 3.128 3.160 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.917 2.920 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.763 2.807 grid_collocate_task_list 110 9.6 2.670 2.695 2.670 2.695 potential_pw2rs 110 12.3 0.021 0.022 2.543 2.549 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.383 2.417 calculate_first_density_matrix 1 7.0 0.000 0.000 2.274 2.275 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.189 2.244 mp_alltoall_d11v 2046 13.8 2.152 2.212 2.152 2.212 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.105 2.174 cp_fm_cholesky_decompose 22 10.9 2.062 2.090 2.062 2.090 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.919 1.928 qs_create_task_list 11 7.9 0.001 0.001 1.877 1.923 generate_qs_task_list 11 8.9 0.730 0.784 1.876 1.922 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.800 1.861 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.556000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1267.363636, yerr=56.391928 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 631.250944E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2591664. 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 0.009 0.030 205.794 205.795 qs_mol_dyn_low 1 2.0 0.003 0.004 205.342 205.355 qs_forces 11 3.9 0.008 0.016 205.037 205.038 qs_energies 11 4.9 0.015 0.016 199.431 199.457 scf_env_do_scf 11 5.9 0.001 0.001 182.702 182.706 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.181 162.183 dbcsr_multiply_generic 2507 12.6 0.177 0.181 124.410 125.276 velocity_verlet 10 3.0 0.002 0.007 124.376 124.380 qs_scf_new_mos 117 7.6 0.001 0.001 122.773 123.130 qs_scf_loop_do_ot 117 8.6 0.001 0.001 122.773 123.129 ot_scf_mini 117 9.6 0.003 0.003 116.052 116.328 multiply_cannon 2507 13.6 0.237 0.248 101.383 103.084 multiply_cannon_loop 2507 14.6 2.336 2.439 99.221 101.024 ot_mini 117 10.6 0.001 0.001 65.238 65.590 multiply_cannon_multrec 60168 15.6 32.155 34.136 41.815 43.795 qs_ot_get_derivative 117 11.6 0.001 0.001 40.292 40.565 rebuild_ks_matrix 128 8.3 0.001 0.001 33.593 33.824 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.022 33.593 33.824 mp_waitall_1 267128 16.5 28.199 31.636 28.199 31.636 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.153 30.377 qs_ot_get_p 128 10.4 0.001 0.001 28.708 29.128 multiply_cannon_sync_h2d 60168 15.6 26.770 28.662 26.770 28.662 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.429 25.466 apply_single 128 13.6 0.001 0.001 24.429 25.466 ot_diis_step 117 11.6 0.008 0.008 24.656 24.657 qs_ot_p2m_diag 83 11.4 0.079 0.092 22.053 22.158 init_scf_loop 11 6.9 0.001 0.002 20.447 20.448 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.447 19.448 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.161 18.344 multiply_cannon_metrocomm3 60168 15.6 0.118 0.124 15.830 18.244 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.472 16.507 cp_fm_diag_elpa_base 83 14.4 16.404 16.454 16.468 16.504 prepare_preconditioner 11 7.9 0.000 0.000 15.846 15.891 make_preconditioner 11 8.9 0.000 0.000 15.846 15.891 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.092 15.280 make_m2s 5014 13.6 0.105 0.115 13.754 14.084 sum_up_and_integrate 128 10.3 0.002 0.004 14.008 14.025 integrate_v_rspace 128 11.3 0.003 0.004 13.949 13.968 make_images 5014 14.6 0.397 0.415 13.568 13.909 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.097 13.239 calculate_rho_elec 128 8.7 0.045 0.064 13.096 13.238 init_scf_run 11 5.9 0.000 0.001 12.465 12.465 scf_env_initial_rho_setup 11 6.9 0.014 0.015 12.464 12.465 dbcsr_mm_accdrv_process 124484 16.2 4.525 4.846 9.222 9.871 mp_sum_l 7950 12.9 8.009 9.629 8.009 9.629 wfi_extrapolate 11 7.9 0.001 0.001 9.174 9.174 cp_fm_cholesky_invert 11 10.9 9.040 9.048 9.040 9.048 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.653 8.832 calculate_dm_sparse 128 9.5 0.001 0.001 8.530 8.662 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.993 8.084 multiply_cannon_metrocomm1 60168 15.6 0.093 0.098 5.924 7.827 pw_transfer 1547 11.6 0.073 0.092 7.588 7.778 make_images_data 5014 15.6 0.066 0.071 6.681 7.578 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.387 7.572 grid_integrate_task_list 128 12.3 7.050 7.413 7.050 7.413 density_rs2pw 128 9.7 0.006 0.006 6.764 7.332 hybrid_alltoall_any 5200 16.5 0.293 2.265 5.854 7.155 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.687 6.697 fft_wrap_pw1pw2_140 523 13.2 0.854 0.890 6.478 6.652 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.817 5.922 fft3d_ps 1291 14.7 2.198 2.843 5.397 5.727 mp_alltoall_d11v 2415 14.1 4.275 5.399 4.275 5.399 grid_collocate_task_list 128 9.7 4.843 5.208 4.843 5.208 cp_fm_cholesky_decompose 22 10.9 4.634 4.649 4.634 4.649 potential_pw2rs 128 12.3 0.009 0.010 4.521 4.550 mp_sum_d 4467 12.1 3.450 4.163 3.450 4.163 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.795000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.727273, yerr=6.297054 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+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 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 841.437184E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57903. MP_Allreduce 11138 958. MP_Sync 87 MP_Alltoall 1983 6604144. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.060 191.035 191.214 qs_mol_dyn_low 1 2.0 0.003 0.003 190.460 190.623 qs_forces 11 3.9 0.004 0.005 189.688 189.862 qs_energies 11 4.9 0.002 0.003 182.904 183.069 scf_env_do_scf 11 5.9 0.001 0.001 166.672 166.826 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.740 133.861 velocity_verlet 10 3.0 0.001 0.002 120.693 120.823 dbcsr_multiply_generic 2527 12.6 0.188 0.196 98.024 99.253 qs_scf_new_mos 118 7.6 0.001 0.001 94.976 95.599 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.975 95.598 ot_scf_mini 118 9.6 0.004 0.004 90.122 90.742 multiply_cannon 2527 13.6 0.509 0.568 77.615 82.044 multiply_cannon_loop 2527 14.6 1.574 1.648 74.240 77.214 ot_mini 118 10.6 0.001 0.001 50.716 51.339 mp_waitall_1 216438 16.6 24.550 38.416 24.550 38.416 multiply_cannon_multrec 30324 15.6 20.875 26.025 31.555 37.163 rebuild_ks_matrix 129 8.3 0.001 0.001 32.532 33.213 qs_ks_build_kohn_sham_matrix 129 9.3 0.030 0.105 32.531 33.212 init_scf_loop 11 6.9 0.001 0.004 32.843 32.873 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.240 29.860 qs_ot_get_derivative 118 11.6 0.001 0.002 28.379 28.979 multiply_cannon_metrocomm3 30324 15.6 0.100 0.107 16.034 28.971 prepare_preconditioner 11 7.9 0.000 0.000 28.465 28.523 make_preconditioner 11 8.9 0.000 0.000 28.465 28.523 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.164 27.714 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.437 23.697 apply_single 129 13.6 0.001 0.001 22.437 23.697 ot_diis_step 118 11.6 0.015 0.015 22.159 22.181 qs_ot_get_p 129 10.4 0.001 0.002 21.311 21.995 multiply_cannon_sync_h2d 30324 15.6 17.917 20.142 17.917 20.142 cp_fm_cholesky_invert 11 10.9 16.634 16.656 16.634 16.656 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.381 16.417 make_m2s 5054 13.6 0.088 0.094 14.351 15.975 make_images 5054 14.6 1.180 1.387 14.131 15.754 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.172 15.186 sum_up_and_integrate 129 10.3 0.008 0.050 14.052 14.117 integrate_v_rspace 129 11.3 0.003 0.004 13.986 14.016 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.448 13.482 calculate_rho_elec 129 8.7 0.088 0.105 13.447 13.482 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.001 12.035 cp_fm_diag_elpa_base 83 14.4 11.747 11.850 11.996 12.025 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.195 11.611 init_scf_run 11 5.9 0.000 0.001 11.403 11.414 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.403 11.414 multiply_cannon_metrocomm4 27797 15.6 0.100 0.113 3.940 10.908 dbcsr_mm_accdrv_process 62734 16.2 5.597 6.323 10.134 10.705 mp_irecv_dv 70031 16.3 3.739 10.512 3.739 10.512 make_images_data 5054 15.6 0.067 0.076 8.505 10.350 hybrid_alltoall_any 5240 16.5 0.350 1.551 7.293 9.916 pw_transfer 1559 11.6 0.085 0.101 8.634 8.683 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.409 8.465 wfi_extrapolate 11 7.9 0.001 0.001 8.328 8.336 grid_integrate_task_list 129 12.3 7.226 7.572 7.226 7.572 fft_wrap_pw1pw2_140 527 13.2 0.939 0.964 7.426 7.494 density_rs2pw 129 9.7 0.006 0.006 7.113 7.479 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.397 7.246 cp_fm_cholesky_decompose 22 10.9 6.933 7.018 6.933 7.018 calculate_dm_sparse 129 9.5 0.001 0.001 6.505 6.656 mp_sum_l 8010 12.9 4.282 6.419 4.282 6.419 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.034 6.044 fft3d_ps 1301 14.7 2.848 3.024 5.950 5.991 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.437 5.507 grid_collocate_task_list 129 9.7 5.043 5.372 5.043 5.372 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.170 5.349 mp_allgather_i34 2527 14.6 1.882 5.124 1.882 5.124 mp_alltoall_d11v 2423 14.1 4.134 4.704 4.134 4.704 potential_pw2rs 129 12.3 0.016 0.019 4.506 4.523 mp_sum_d 4501 12.1 2.657 4.121 2.657 4.121 dbcsr_complete_redistribute 395 12.7 0.761 0.850 3.135 3.985 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.214000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.000000, yerr=2.215647 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 957.636608E+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 4002 58208. MP_Allreduce 11082 999. 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 0.031 0.123 177.687 177.702 qs_mol_dyn_low 1 2.0 0.016 0.102 177.063 177.107 qs_forces 11 3.9 0.053 0.102 176.940 176.954 qs_energies 11 4.9 0.005 0.026 170.323 170.366 scf_env_do_scf 11 5.9 0.004 0.026 154.385 154.387 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.894 118.895 velocity_verlet 10 3.0 0.002 0.002 113.536 113.541 dbcsr_multiply_generic 2507 12.6 0.184 0.191 82.365 83.363 qs_scf_new_mos 117 7.6 0.001 0.002 81.637 81.999 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.636 81.998 ot_scf_mini 117 9.6 0.003 0.004 77.381 77.747 multiply_cannon 2507 13.6 0.506 0.527 62.622 67.182 multiply_cannon_loop 2507 14.6 1.129 1.198 59.627 62.300 ot_mini 117 10.6 0.001 0.001 42.716 43.092 init_scf_loop 11 6.9 0.007 0.052 35.378 35.381 mp_waitall_1 170520 16.6 25.297 34.138 25.297 34.138 prepare_preconditioner 11 7.9 0.000 0.000 31.180 31.217 make_preconditioner 11 8.9 0.000 0.001 31.180 31.217 rebuild_ks_matrix 128 8.3 0.001 0.001 30.442 30.856 qs_ks_build_kohn_sham_matrix 128 9.3 0.025 0.066 30.442 30.855 make_full_inverse_cholesky 11 9.9 0.000 0.001 28.818 30.188 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.441 27.823 multiply_cannon_multrec 20056 15.6 12.894 15.717 22.254 25.037 multiply_cannon_metrocomm3 20056 15.6 0.062 0.066 16.001 24.946 qs_ot_get_derivative 117 11.6 0.001 0.002 22.977 23.351 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.860 20.934 apply_single 128 13.6 0.001 0.001 19.859 20.934 qs_ot_get_p 128 10.4 0.001 0.002 19.835 20.284 ot_diis_step 117 11.6 0.018 0.018 19.629 19.630 make_m2s 5014 13.6 0.079 0.084 14.728 15.849 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.620 15.634 make_images 5014 14.6 1.161 1.262 14.491 15.602 multiply_cannon_sync_h2d 20056 15.6 13.550 15.044 13.550 15.044 cp_fm_cholesky_invert 11 10.9 14.580 14.589 14.580 14.589 cp_dbcsr_syevd 83 12.4 0.006 0.013 14.547 14.549 sum_up_and_integrate 128 10.3 0.009 0.056 14.011 14.070 integrate_v_rspace 128 11.3 0.003 0.004 13.945 13.969 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.659 13.698 calculate_rho_elec 128 8.7 0.129 0.143 13.658 13.697 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.311 11.330 cp_fm_diag_elpa_base 83 14.4 10.895 11.052 11.300 11.319 init_scf_run 11 5.9 0.000 0.001 10.706 10.707 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.706 10.707 make_images_data 5014 15.6 0.064 0.074 8.782 10.274 multiply_cannon_metrocomm4 17549 15.6 0.065 0.076 3.550 9.868 hybrid_alltoall_any 5200 16.5 0.448 2.039 7.474 9.648 mp_irecv_dv 50230 16.2 3.420 9.594 3.420 9.594 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.064 9.325 dbcsr_mm_accdrv_process 41502 16.2 5.588 5.937 8.836 8.998 pw_transfer 1547 11.6 0.084 0.103 8.844 8.947 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.621 8.729 fft_wrap_pw1pw2_140 523 13.2 1.061 1.099 7.621 7.743 grid_integrate_task_list 128 12.3 7.290 7.730 7.290 7.730 wfi_extrapolate 11 7.9 0.001 0.001 7.544 7.544 cp_fm_cholesky_decompose 22 10.9 7.451 7.482 7.451 7.482 density_rs2pw 128 9.7 0.006 0.006 7.027 7.422 cp_fm_upper_to_full 105 14.8 5.742 7.230 5.742 7.230 dbcsr_complete_redistribute 395 12.7 1.163 1.192 4.632 6.366 fft3d_ps 1291 14.7 2.819 3.053 5.938 6.039 calculate_dm_sparse 128 9.5 0.001 0.001 5.857 5.983 grid_collocate_task_list 128 9.7 5.160 5.554 5.160 5.554 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.521 5.528 mp_alltoall_d11v 2415 14.1 4.383 5.331 4.383 5.331 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.603 5.267 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.444 5.178 mp_sum_l 7950 12.9 3.198 4.743 3.198 4.743 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.596 4.727 mp_allgather_i34 2507 14.6 1.485 4.718 1.485 4.718 potential_pw2rs 128 12.3 0.021 0.023 4.430 4.443 transfer_fm_to_dbcsr 11 9.9 0.019 0.025 2.342 4.067 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.980 4.019 qs_energies_init_hamiltonians 11 5.9 0.002 0.013 3.886 3.926 mp_alltoall_i22 716 14.1 1.972 3.837 1.972 3.837 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.522 3.566 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.702000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=912.000000, yerr=6.324555 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.168228E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509575. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 192.500 192.502 qs_mol_dyn_low 1 2.0 0.003 0.003 192.114 192.129 qs_forces 11 3.9 0.016 0.030 191.744 191.750 qs_energies 11 4.9 0.002 0.003 184.548 184.570 scf_env_do_scf 11 5.9 0.001 0.001 167.258 167.274 velocity_verlet 10 3.0 0.002 0.002 128.063 128.076 scf_env_do_scf_inner_loop 118 6.6 0.010 0.015 120.481 120.483 qs_scf_new_mos 118 7.6 0.001 0.001 83.456 83.789 qs_scf_loop_do_ot 118 8.6 0.001 0.001 83.455 83.789 dbcsr_multiply_generic 2529 12.6 0.194 0.198 81.981 82.589 ot_scf_mini 118 9.6 0.003 0.004 78.844 79.215 multiply_cannon 2529 13.6 0.555 0.593 56.777 59.605 multiply_cannon_loop 2529 14.6 1.861 1.943 52.867 54.496 init_scf_loop 11 6.9 0.002 0.005 46.645 46.646 ot_mini 118 10.6 0.001 0.001 43.755 44.133 prepare_preconditioner 11 7.9 0.000 0.000 42.469 42.496 make_preconditioner 11 8.9 0.000 0.000 42.469 42.496 make_full_inverse_cholesky 11 9.9 0.013 0.023 36.125 41.087 multiply_cannon_multrec 30348 15.6 13.600 19.060 26.874 31.902 rebuild_ks_matrix 129 8.3 0.001 0.001 29.852 30.176 qs_ks_build_kohn_sham_matrix 129 9.3 0.019 0.024 29.851 30.176 mp_waitall_1 149172 16.7 17.624 27.458 17.624 27.458 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.915 27.207 qs_ot_get_derivative 118 11.6 0.001 0.002 23.801 24.171 make_m2s 5058 13.6 0.093 0.098 20.682 21.832 make_images 5058 14.6 1.978 2.262 20.372 21.522 qs_ot_get_p 129 10.4 0.001 0.001 21.013 21.411 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.407 19.859 apply_single 129 13.6 0.001 0.001 19.406 19.859 ot_diis_step 118 11.6 0.018 0.018 19.823 19.825 cp_fm_upper_to_full 106 14.8 11.422 16.790 11.422 16.790 qs_ot_p2m_diag 84 11.4 0.346 0.394 16.716 16.767 cp_fm_cholesky_invert 11 10.9 16.340 16.350 16.340 16.350 cp_dbcsr_syevd 84 12.4 0.005 0.006 15.272 15.275 multiply_cannon_metrocomm3 30348 15.6 0.049 0.052 6.623 15.028 sum_up_and_integrate 129 10.3 0.002 0.003 14.305 14.330 integrate_v_rspace 129 11.3 0.003 0.004 14.245 14.272 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.095 14.136 calculate_rho_elec 129 8.7 0.171 0.187 14.095 14.136 dbcsr_mm_accdrv_process 62780 16.2 8.475 9.329 12.838 13.350 dbcsr_complete_redistribute 397 12.7 1.492 1.605 9.200 12.984 make_images_data 5058 15.6 0.066 0.072 11.088 12.933 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.921 11.935 cp_fm_diag_elpa_base 84 14.4 10.952 11.290 11.914 11.927 hybrid_alltoall_any 5245 16.5 0.534 2.228 9.994 11.786 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.770 11.543 init_scf_run 11 5.9 0.000 0.001 11.313 11.314 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.312 11.314 multiply_cannon_sync_h2d 30348 15.6 10.488 11.153 10.488 11.153 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.025 10.290 transfer_fm_to_dbcsr 11 9.9 0.002 0.008 6.320 9.971 pw_transfer 1559 11.6 0.086 0.102 9.495 9.568 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.267 9.348 mp_alltoall_i22 720 14.1 5.581 9.228 5.581 9.228 fft_wrap_pw1pw2_140 527 13.2 1.260 1.298 8.193 8.288 grid_integrate_task_list 129 12.3 7.591 7.919 7.591 7.919 wfi_extrapolate 11 7.9 0.001 0.001 7.852 7.852 multiply_cannon_metrocomm4 25290 15.6 0.080 0.091 2.865 7.730 cp_fm_cholesky_decompose 22 10.9 7.641 7.728 7.641 7.728 mp_irecv_dv 76751 16.2 2.712 7.452 2.712 7.452 density_rs2pw 129 9.7 0.006 0.006 7.077 7.365 calculate_dm_sparse 129 9.5 0.001 0.001 6.332 6.436 fft3d_ps 1301 14.7 3.015 3.113 6.291 6.353 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.783 5.851 grid_collocate_task_list 129 9.7 5.321 5.831 5.321 5.831 mp_alltoall_d11v 2429 14.1 5.085 5.426 5.085 5.426 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.681 4.794 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.545 4.650 potential_pw2rs 129 12.3 0.023 0.023 4.488 4.499 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.440 4.453 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.350 4.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.502000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1094.818182, yerr=22.586473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/19/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 5.909858E+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 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.536279E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+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 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591885696 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57892. MP_Allreduce 11137 1164. MP_Sync 87 MP_Alltoall 1724 18848418. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.033 171.493 171.494 qs_mol_dyn_low 1 2.0 0.003 0.003 171.116 171.129 qs_forces 11 3.9 0.004 0.004 171.024 171.026 qs_energies 11 4.9 0.002 0.002 163.636 163.643 scf_env_do_scf 11 5.9 0.001 0.001 146.389 146.401 velocity_verlet 10 3.0 0.002 0.002 112.772 112.776 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 110.928 110.929 dbcsr_multiply_generic 2527 12.6 0.184 0.190 73.116 73.588 qs_scf_new_mos 118 7.6 0.001 0.001 73.257 73.390 qs_scf_loop_do_ot 118 8.6 0.001 0.001 73.256 73.389 ot_scf_mini 118 9.6 0.003 0.004 68.802 68.947 multiply_cannon 2527 13.6 0.562 0.588 53.979 57.222 multiply_cannon_loop 2527 14.6 0.816 0.846 50.948 51.939 ot_mini 118 10.6 0.001 0.001 38.194 38.346 init_scf_loop 11 6.9 0.021 0.027 35.311 35.313 mp_waitall_1 126780 16.7 25.593 32.515 25.593 32.515 prepare_preconditioner 11 7.9 0.000 0.000 31.404 31.446 make_preconditioner 11 8.9 0.000 0.000 31.404 31.446 rebuild_ks_matrix 129 8.3 0.001 0.001 29.623 29.753 qs_ks_build_kohn_sham_matrix 129 9.3 0.046 0.049 29.623 29.752 make_full_inverse_cholesky 11 9.9 0.013 0.025 29.384 29.632 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.064 27.188 multiply_cannon_multrec 10108 15.6 10.368 14.790 18.018 22.930 qs_ot_get_derivative 118 11.6 0.002 0.002 20.830 20.977 multiply_cannon_metrocomm3 10108 15.6 0.024 0.026 13.143 20.783 cp_fm_cholesky_invert 11 10.9 18.017 18.023 18.017 18.023 qs_ot_get_p 129 10.4 0.001 0.001 17.652 17.843 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.381 17.595 apply_single 129 13.6 0.001 0.001 17.381 17.594 ot_diis_step 118 11.6 0.020 0.021 17.292 17.294 make_m2s 5054 13.6 0.065 0.068 15.184 16.067 make_images 5054 14.6 2.176 2.608 14.873 15.761 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.442 14.480 calculate_rho_elec 129 8.7 0.255 0.267 14.441 14.480 sum_up_and_integrate 129 10.3 0.002 0.002 14.329 14.380 integrate_v_rspace 129 11.3 0.004 0.004 14.268 14.321 qs_ot_p2m_diag 83 11.4 0.495 0.501 13.839 13.854 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.665 12.665 multiply_cannon_sync_h2d 10108 15.6 10.736 11.281 10.736 11.281 init_scf_run 11 5.9 0.000 0.001 10.436 10.437 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.436 10.436 make_images_data 5054 15.6 0.055 0.067 8.822 10.063 pw_transfer 1559 11.6 0.086 0.096 9.994 10.029 hybrid_alltoall_any 5240 16.5 0.846 3.794 8.605 10.017 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.769 9.813 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.768 9.779 cp_fm_diag_elpa_base 83 14.4 9.530 9.602 9.765 9.775 fft_wrap_pw1pw2_140 527 13.2 1.685 1.725 8.645 8.686 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.134 8.233 grid_integrate_task_list 129 12.3 7.822 8.074 7.822 8.074 dbcsr_mm_accdrv_process 20926 16.1 3.315 4.461 7.299 7.999 multiply_cannon_metrocomm1 10108 15.6 0.030 0.031 4.375 7.893 cp_fm_cholesky_decompose 22 10.9 7.795 7.886 7.795 7.886 wfi_extrapolate 11 7.9 0.001 0.001 7.431 7.431 density_rs2pw 129 9.7 0.005 0.005 7.058 7.326 fft3d_ps 1301 14.7 3.162 3.268 6.196 6.236 calculate_dm_sparse 129 9.5 0.001 0.001 6.108 6.195 grid_collocate_task_list 129 9.7 5.622 5.877 5.622 5.877 multiply_cannon_metrocomm4 7581 15.6 0.026 0.029 1.883 5.772 mp_irecv_dv 29086 15.9 1.842 5.677 1.842 5.677 dbcsr_complete_redistribute 395 12.7 2.083 2.133 5.182 5.546 qs_energies_init_hamiltonians 11 5.9 0.003 0.003 5.255 5.255 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.181 5.202 mp_alltoall_d11v 2423 14.1 4.677 5.055 4.677 5.055 mp_allgather_i34 2527 14.6 1.206 4.820 1.206 4.820 potential_pw2rs 129 12.3 0.027 0.028 4.416 4.423 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.074 4.137 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.592 3.875 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.746 3.824 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.671 3.709 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.296 3.613 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.486 3.591 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.468 3.479 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=171.494000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1447.272727, yerr=20.889714 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430450896896 0.0% 0.0% 100.0% flops 32 x 32 x 32 1984274890752 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986253074432 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992012447744 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753953742848 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 11613050818560 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239188242432 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239188242432 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911113097216 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.254474E+12 0.0% 0.0% 100.0% flops max/rank 11.788742E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806708064 0.0% 0.0% 100.0% number of processed stacks 1983968 0.0% 0.0% 100.0% average stack size 0.0 0.0 3430.9 marketing flops 145.672406E+12 ------------------------------------------------------------------------------- # multiplications 2539 max memory usage/rank 3.093926E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101560 MPI messages size (bytes): total size 1.145305E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.277126E+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 46048 35769024512 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592270320 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4073 58142. MP_Allreduce 11259 1498. MP_Sync 88 MP_Alltoall 1724 36993351. 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 0.034 0.058 294.151 294.157 qs_mol_dyn_low 1 2.0 0.003 0.003 293.578 293.601 qs_forces 11 3.9 0.004 0.005 293.467 293.470 qs_energies 11 4.9 0.002 0.002 284.539 284.541 scf_env_do_scf 11 5.9 0.001 0.001 261.702 261.710 velocity_verlet 10 3.0 0.027 0.028 212.067 212.075 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 138.268 138.270 init_scf_loop 11 6.9 0.001 0.001 123.158 123.161 prepare_preconditioner 11 7.9 0.000 0.000 118.265 118.299 make_preconditioner 11 8.9 0.000 0.000 118.265 118.299 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.889 115.402 qs_scf_new_mos 118 7.6 0.001 0.001 92.793 92.941 qs_scf_loop_do_ot 118 8.6 0.001 0.001 92.792 92.940 ot_scf_mini 118 9.6 0.004 0.004 87.830 87.939 dbcsr_multiply_generic 2539 12.6 0.219 0.229 84.281 85.107 cp_fm_upper_to_full 106 14.8 52.350 74.640 52.350 74.640 multiply_cannon 2539 13.6 0.683 0.734 60.353 61.530 multiply_cannon_loop 2539 14.6 1.049 1.071 56.024 58.028 ot_mini 118 10.6 0.001 0.001 45.817 45.953 dbcsr_complete_redistribute 397 12.7 3.969 4.043 29.320 41.614 copy_fm_to_dbcsr 210 11.7 0.001 0.002 25.831 38.106 rebuild_ks_matrix 129 8.3 0.001 0.001 35.241 35.393 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 35.241 35.392 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.333 35.390 mp_waitall_1 104980 16.8 29.199 34.465 29.199 34.465 mp_alltoall_i22 720 14.1 21.137 33.578 21.137 33.578 cp_fm_cholesky_invert 11 10.9 33.405 33.411 33.405 33.411 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.724 32.859 qs_ot_get_p 129 10.4 0.001 0.001 26.557 26.682 qs_ot_get_derivative 118 11.6 0.002 0.002 25.329 25.444 qs_ot_p2m_diag 84 11.4 0.890 0.895 22.258 22.293 multiply_cannon_metrocomm3 10156 15.6 0.025 0.027 19.642 21.693 make_m2s 5078 13.6 0.075 0.078 18.945 20.645 ot_diis_step 118 11.6 0.022 0.024 20.438 20.438 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.420 20.422 make_images 5078 14.6 3.086 3.281 18.458 20.156 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.616 19.953 apply_single 129 13.6 0.001 0.001 19.616 19.953 multiply_cannon_multrec 10156 15.6 10.403 12.247 18.275 18.327 qs_rho_update_rho_low 129 7.7 0.001 0.001 17.512 17.523 calculate_rho_elec 129 8.7 0.482 0.482 17.512 17.523 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.169 17.170 cp_fm_diag_elpa_base 84 14.4 12.770 14.348 17.165 17.166 sum_up_and_integrate 129 10.3 0.002 0.002 16.602 16.697 integrate_v_rspace 129 11.3 0.004 0.004 16.539 16.633 multiply_cannon_sync_h2d 10156 15.6 14.429 14.464 14.429 14.464 hybrid_alltoall_any 5265 16.5 1.325 3.096 11.045 13.486 pw_transfer 1559 11.6 0.096 0.097 13.300 13.306 make_images_data 5078 15.6 0.063 0.068 10.819 13.207 fft_wrap_pw1pw2 1301 12.7 0.012 0.012 13.060 13.066 init_scf_run 11 5.9 0.000 0.001 12.551 12.552 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.551 12.552 fft_wrap_pw1pw2_140 527 13.2 3.235 3.283 11.604 11.615 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.046 10.126 dbcsr_mm_accdrv_process 20974 16.1 4.224 6.189 7.620 9.476 wfi_extrapolate 11 7.9 0.001 0.001 9.073 9.073 cp_fm_cholesky_decompose 22 10.9 8.956 8.971 8.956 8.971 grid_integrate_task_list 129 12.3 8.623 8.825 8.623 8.825 density_rs2pw 129 9.7 0.005 0.005 8.461 8.510 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.139 8.140 fft3d_ps 1301 14.7 3.999 4.016 7.492 7.536 mp_alltoall_d11v 2429 14.1 6.929 7.059 6.929 7.059 calculate_dm_sparse 129 9.5 0.001 0.001 6.910 6.962 grid_collocate_task_list 129 9.7 6.469 6.549 6.469 6.549 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.378 6.414 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.166 6.261 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.157000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2830.636364, yerr=140.413204 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 1.260777E+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 12576440. 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 0.022 0.062 85.069 85.069 qs_energies 1 2.0 0.000 0.000 84.563 84.574 ls_scf 1 3.0 0.000 0.000 83.643 83.655 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.618 72.799 multiply_cannon 111 7.7 0.017 0.020 55.970 57.482 multiply_cannon_loop 111 8.7 0.219 0.241 52.533 54.059 ls_scf_main 1 4.0 0.000 0.000 52.260 52.260 density_matrix_trs4 2 5.0 0.002 0.003 46.663 46.760 ls_scf_init_scf 1 4.0 0.000 0.000 28.328 28.330 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.196 27.255 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.092 25.113 mp_waitall_1 11031 10.9 22.507 24.881 22.507 24.881 multiply_cannon_multrec 2664 9.7 8.161 8.994 15.648 17.456 multiply_cannon_sync_h2d 2664 9.7 13.432 15.095 13.432 15.095 make_m2s 222 7.7 0.009 0.011 13.034 13.496 make_images 222 8.7 0.098 0.108 13.012 13.475 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.781 12.843 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.475 8.404 dbcsr_mm_accdrv_process 4760 10.4 0.586 0.725 7.104 8.116 make_images_data 222 9.7 0.004 0.005 7.581 8.032 hybrid_alltoall_any 227 10.6 0.215 1.842 6.544 7.712 dbcsr_mm_accdrv_process_sort 4760 11.4 6.319 7.233 6.319 7.233 calculate_norms 4752 9.8 5.505 6.260 5.505 6.260 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.048 5.217 mp_sum_l 887 5.1 3.075 4.546 3.075 4.546 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.062 3.789 mp_irecv_dv 6231 10.9 2.045 3.760 2.045 3.760 make_images_sizes 222 9.7 0.000 0.000 0.674 3.667 mp_alltoall_i44 222 10.7 0.673 3.667 0.673 3.667 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.302 3.481 arnoldi_extremal 4 6.8 0.000 0.000 3.227 3.251 arnoldi_normal_ev 4 7.8 0.001 0.002 3.227 3.251 build_subspace 16 8.4 0.009 0.012 3.134 3.136 ls_scf_post 1 4.0 0.000 0.000 3.055 3.066 ls_scf_store_result 1 5.0 0.000 0.000 2.868 2.913 dbcsr_special_finalize 555 9.7 0.005 0.006 2.427 2.771 dbcsr_merge_single_wm 555 10.7 0.482 0.615 2.418 2.763 make_images_pack 222 9.7 2.206 2.617 2.208 2.619 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.322 2.568 dbcsr_sort_data 658 11.4 2.194 2.505 2.194 2.505 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.460 2.069 2.462 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.346 2.452 buffer_matrices_ensure_size 222 8.7 1.813 2.169 1.813 2.169 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.774 1.775 rebuild_ks_matrix 3 7.3 0.000 0.000 1.765 1.766 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.765 1.766 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.069000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 2.139652E+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 0.022 0.041 89.839 89.839 qs_energies 1 2.0 0.000 0.000 89.379 89.387 ls_scf 1 3.0 0.000 0.000 88.036 88.045 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.862 74.191 multiply_cannon 111 7.7 0.027 0.041 52.546 56.524 ls_scf_main 1 4.0 0.000 0.000 54.336 54.343 multiply_cannon_loop 111 8.7 0.135 0.146 49.826 52.957 density_matrix_trs4 2 5.0 0.002 0.003 48.590 48.752 ls_scf_init_scf 1 4.0 0.000 0.000 29.930 29.931 mp_waitall_1 9105 10.9 20.597 29.532 20.597 29.532 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.735 28.837 multiply_cannon_multrec 1332 9.7 13.320 17.040 22.715 27.588 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.182 26.195 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.238 20.052 make_m2s 222 7.7 0.006 0.007 15.059 15.612 make_images 222 8.7 1.371 1.691 15.028 15.582 dbcsr_mm_accdrv_process 4041 10.4 0.324 0.532 8.996 10.563 dbcsr_mm_accdrv_process_sort 4041 11.4 8.516 10.042 8.516 10.042 make_images_data 222 9.7 0.004 0.005 8.783 9.595 hybrid_alltoall_any 227 10.6 0.543 2.543 8.245 9.418 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.194 7.678 mp_irecv_dv 3311 11.0 3.174 7.624 3.174 7.624 mp_sum_l 887 5.1 4.790 7.506 4.790 7.506 calculate_norms 2376 9.8 6.067 6.885 6.067 6.885 multiply_cannon_sync_h2d 1332 9.7 4.895 6.381 4.895 6.381 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.551 5.921 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.970 5.206 arnoldi_extremal 4 6.8 0.000 0.000 4.689 4.706 arnoldi_normal_ev 4 7.8 0.001 0.005 4.689 4.706 build_subspace 16 8.4 0.014 0.021 4.433 4.436 ls_scf_post 1 4.0 0.000 0.000 3.770 3.778 ls_scf_store_result 1 5.0 0.000 0.000 3.451 3.585 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.194 3.443 dbcsr_matrix_vector_mult_local 304 10.0 2.783 3.275 2.785 3.277 mp_allgather_i34 111 8.7 0.711 2.902 0.711 2.902 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.636 2.764 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.223 2.620 dbcsr_data_new 4174 10.1 2.113 2.400 2.113 2.400 make_images_pack 222 9.7 1.817 2.136 1.819 2.138 dbcsr_sort_data 436 11.2 1.847 2.069 1.847 2.069 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.853 1.855 rebuild_ks_matrix 3 7.3 0.000 0.000 1.840 1.842 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.840 1.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.839000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1742.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 2.933527E+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 0.056 92.687 92.688 qs_energies 1 2.0 0.002 0.017 92.073 92.107 ls_scf 1 3.0 0.002 0.017 90.651 90.674 dbcsr_multiply_generic 111 6.7 0.016 0.018 75.137 75.477 ls_scf_main 1 4.0 0.001 0.015 56.499 56.507 multiply_cannon 111 7.7 0.030 0.047 52.038 56.023 multiply_cannon_loop 111 8.7 0.117 0.132 49.295 53.668 density_matrix_trs4 2 5.0 0.003 0.025 50.497 50.733 mp_waitall_1 7281 11.0 23.425 33.636 23.425 33.636 ls_scf_init_scf 1 4.0 0.000 0.002 30.454 30.458 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.177 29.243 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.804 26.817 multiply_cannon_multrec 888 9.7 12.661 15.266 21.339 24.535 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.077 23.096 make_m2s 222 7.7 0.006 0.007 16.102 16.866 make_images 222 8.7 1.584 1.852 16.064 16.826 make_images_data 222 9.7 0.004 0.004 9.462 10.554 hybrid_alltoall_any 227 10.6 0.640 2.959 9.099 10.096 dbcsr_mm_accdrv_process 3754 10.4 0.304 0.490 8.202 9.455 dbcsr_mm_accdrv_process_sort 3754 11.4 7.769 8.965 7.769 8.965 mp_sum_l 887 5.1 5.302 8.583 5.302 8.583 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.528 7.467 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.437 7.200 mp_irecv_dv 2335 11.1 2.422 7.139 2.422 7.139 multiply_cannon_sync_h2d 888 9.7 6.116 7.087 6.116 7.087 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.087 6.601 arnoldi_extremal 4 6.8 0.000 0.000 5.128 5.145 arnoldi_normal_ev 4 7.8 0.001 0.005 5.127 5.145 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.784 5.013 build_subspace 16 8.4 0.014 0.020 4.827 4.835 calculate_norms 1584 9.8 4.333 4.748 4.333 4.748 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.496 3.817 ls_scf_post 1 4.0 0.002 0.015 3.694 3.717 mp_allgather_i34 111 8.7 0.868 3.672 0.868 3.672 dbcsr_matrix_vector_mult_local 304 10.0 3.067 3.648 3.069 3.650 ls_scf_store_result 1 5.0 0.000 0.000 3.439 3.498 ls_scf_dm_to_ks 2 5.0 0.001 0.016 2.891 3.015 dbcsr_data_new 4116 9.9 2.105 2.462 2.105 2.462 dbcsr_sort_data 325 11.1 1.872 2.126 1.872 2.126 make_images_sizes 222 9.7 0.000 0.000 0.818 2.048 mp_alltoall_i44 222 10.7 0.818 2.048 0.818 2.048 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.962 1.964 rebuild_ks_matrix 3 7.3 0.000 0.000 1.944 1.947 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.004 1.944 1.947 make_images_pack 222 9.7 1.621 1.889 1.624 1.892 dbcsr_finalize 304 7.8 0.026 0.032 1.611 1.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.688000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2295.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 3.330253E+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 0.027 0.059 97.160 97.160 qs_energies 1 2.0 0.000 0.000 96.591 96.600 ls_scf 1 3.0 0.000 0.000 94.929 94.940 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.567 78.860 ls_scf_main 1 4.0 0.000 0.000 59.010 59.010 multiply_cannon 111 7.7 0.044 0.090 51.672 56.162 density_matrix_trs4 2 5.0 0.002 0.003 52.875 53.005 multiply_cannon_loop 111 8.7 0.154 0.167 46.561 49.061 ls_scf_init_scf 1 4.0 0.000 0.000 32.670 32.673 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.428 31.494 mp_waitall_1 6369 11.0 22.544 29.224 22.544 29.224 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.976 28.991 multiply_cannon_multrec 1332 9.7 14.136 16.949 22.148 25.066 make_m2s 222 7.7 0.007 0.008 21.106 22.569 make_images 222 8.7 3.143 3.613 21.056 22.521 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.111 16.487 make_images_data 222 9.7 0.004 0.004 11.810 13.432 hybrid_alltoall_any 227 10.6 0.797 3.745 11.142 13.022 dbcsr_mm_accdrv_process 3641 10.4 0.294 0.470 7.657 9.188 dbcsr_mm_accdrv_process_sort 3641 11.4 7.218 8.695 7.218 8.695 mp_sum_l 887 5.1 4.195 7.592 4.195 7.592 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.102 6.169 mp_irecv_dv 3229 10.9 2.079 6.091 2.079 6.091 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.196 6.027 multiply_cannon_sync_h2d 1332 9.7 5.473 6.018 5.473 6.018 arnoldi_extremal 4 6.8 0.000 0.000 5.311 5.325 arnoldi_normal_ev 4 7.8 0.001 0.004 5.311 5.325 build_subspace 16 8.4 0.014 0.021 4.978 4.984 mp_allgather_i34 111 8.7 2.229 4.783 2.229 4.783 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.539 4.696 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.453 4.552 calculate_norms 2376 9.8 4.168 4.482 4.168 4.482 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 3.649 3.973 dbcsr_matrix_vector_mult_local 304 10.0 3.239 3.740 3.241 3.742 dbcsr_sort_data 658 11.4 3.098 3.454 3.098 3.454 ls_scf_post 1 4.0 0.000 0.000 3.250 3.258 dbcsr_special_finalize 555 9.7 0.006 0.007 2.838 3.228 dbcsr_merge_single_wm 555 10.7 0.536 0.663 2.830 3.220 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.021 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.986 3.044 dbcsr_data_release 10477 10.7 1.579 2.428 1.579 2.428 dbcsr_finalize 304 7.8 0.049 0.061 1.808 1.976 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.953 1.954 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.160000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2711.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 4.752155E+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 0.036 0.050 91.997 91.997 qs_energies 1 2.0 0.000 0.000 91.211 91.217 ls_scf 1 3.0 0.000 0.000 89.207 89.212 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.704 70.869 ls_scf_main 1 4.0 0.000 0.000 56.451 56.451 multiply_cannon 111 7.7 0.083 0.123 52.692 55.778 multiply_cannon_loop 111 8.7 0.088 0.102 50.115 51.124 density_matrix_trs4 2 5.0 0.002 0.003 49.462 49.527 ls_scf_init_scf 1 4.0 0.000 0.000 29.343 29.344 mp_waitall_1 5436 11.0 24.317 28.872 24.317 28.872 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.093 28.124 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.961 25.973 multiply_cannon_multrec 444 9.7 13.695 16.261 20.868 21.946 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.768 15.513 make_m2s 222 7.7 0.005 0.005 13.353 14.271 make_images 222 8.7 2.040 2.477 13.285 14.202 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.235 13.839 make_images_data 222 9.7 0.003 0.004 8.131 9.555 hybrid_alltoall_any 227 10.6 0.800 3.812 8.105 9.323 dbcsr_mm_accdrv_process 3003 10.4 0.363 0.401 6.869 7.998 multiply_cannon_sync_h2d 444 9.7 6.756 7.924 6.756 7.924 dbcsr_mm_accdrv_process_sort 3003 11.4 6.506 7.597 6.506 7.597 arnoldi_extremal 4 6.8 0.000 0.000 5.863 5.879 arnoldi_normal_ev 4 7.8 0.001 0.004 5.863 5.878 build_subspace 16 8.4 0.015 0.020 5.464 5.473 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.432 4.719 mp_sum_l 887 5.1 2.658 4.455 2.658 4.455 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.210 4.369 dbcsr_matrix_vector_mult_local 304 10.0 3.725 4.166 3.727 4.168 calculate_norms 792 9.8 3.611 3.702 3.611 3.702 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.534 3.693 mp_irecv_dv 1241 11.2 1.521 3.669 1.521 3.669 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.552 3.626 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.861 3.615 mp_allgather_i34 111 8.7 1.144 3.545 1.144 3.545 ls_scf_post 1 4.0 0.000 0.000 3.413 3.419 ls_scf_store_result 1 5.0 0.000 0.000 3.204 3.240 make_images_sizes 222 9.7 0.000 0.000 0.831 3.220 mp_alltoall_i44 222 10.7 0.831 3.219 0.831 3.219 dbcsr_finalize 304 7.8 0.062 0.076 2.194 2.290 dbcsr_data_new 4608 9.7 1.793 2.253 1.793 2.253 dbcsr_merge_all 275 8.9 0.478 0.522 2.051 2.127 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.038 2.039 rebuild_ks_matrix 3 7.3 0.000 0.000 2.006 2.007 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.006 2.007 qs_energies_init_hamiltonians 1 3.0 0.033 0.040 1.988 1.988 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.997000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3784.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_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 8.882934E+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 0.073 0.104 105.749 105.750 qs_energies 1 2.0 0.000 0.000 104.413 104.417 ls_scf 1 3.0 0.000 0.000 101.415 101.419 dbcsr_multiply_generic 111 6.7 0.023 0.026 74.841 74.994 ls_scf_main 1 4.0 0.000 0.000 63.904 63.905 density_matrix_trs4 2 5.0 0.002 0.003 54.845 54.896 multiply_cannon 111 7.7 0.153 0.211 48.394 50.520 multiply_cannon_loop 111 8.7 0.099 0.100 45.443 46.042 ls_scf_init_scf 1 4.0 0.000 0.000 33.713 33.713 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.086 32.111 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.383 29.389 mp_waitall_1 4527 11.1 21.986 25.457 21.986 25.457 make_m2s 222 7.7 0.005 0.005 22.755 23.801 make_images 222 8.7 3.569 3.872 22.647 23.693 multiply_cannon_multrec 444 9.7 17.798 18.468 22.493 23.186 hybrid_alltoall_any 227 10.6 1.656 3.644 12.935 15.854 make_images_data 222 9.7 0.003 0.004 13.157 15.226 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.227 10.603 multiply_cannon_sync_h2d 444 9.7 8.777 8.846 8.777 8.846 arnoldi_extremal 4 6.8 0.000 0.000 7.456 7.465 arnoldi_normal_ev 4 7.8 0.002 0.008 7.456 7.464 build_subspace 16 8.4 0.026 0.036 6.915 6.929 dbcsr_matrix_vector_mult 304 9.0 0.018 0.035 5.553 5.694 dbcsr_matrix_vector_mult_local 304 10.0 5.110 5.392 5.113 5.394 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.190 5.286 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.854 5.098 dbcsr_mm_accdrv_process 1814 10.4 0.289 0.360 4.522 4.657 dbcsr_mm_accdrv_process_sort 1814 11.4 4.185 4.327 4.185 4.327 ls_scf_post 1 4.0 0.000 0.000 3.798 3.802 make_images_sizes 222 9.7 0.000 0.000 1.469 3.557 mp_alltoall_i44 222 10.7 1.469 3.557 1.469 3.557 ls_scf_store_result 1 5.0 0.000 0.000 3.511 3.547 mp_allgather_i34 111 8.7 1.056 3.360 1.056 3.360 calculate_norms 792 9.8 3.243 3.293 3.243 3.293 dbcsr_finalize 304 7.8 0.082 0.090 3.073 3.175 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 2.967 2.967 dbcsr_merge_all 275 8.9 0.885 0.921 2.859 2.954 dbcsr_complete_redistribute 5 7.6 1.446 1.485 2.761 2.884 matrix_ls_to_qs 2 6.0 0.000 0.000 2.407 2.534 dbcsr_sort_data 325 11.1 2.439 2.507 2.439 2.507 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.495 2.496 rebuild_ks_matrix 3 7.3 0.000 0.000 2.429 2.430 qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.011 2.429 2.430 dbcsr_data_new 6591 9.6 1.851 2.363 1.851 2.363 dbcsr_new_transposed 4 7.5 0.243 0.254 2.282 2.304 dbcsr_frobenius_norm 74 6.6 2.059 2.135 2.206 2.242 dbcsr_add_d 103 6.2 0.000 0.000 2.127 2.208 dbcsr_add_anytype 103 7.2 0.859 0.893 2.126 2.207 dbcsr_data_release 12724 10.6 1.961 2.173 1.961 2.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.750000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6999.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/662b2c64c0f765bb3083fafb030ac3b50a33b271_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.932288E+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 4803940. 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 0.054 0.108 238.308 238.312 qs_mol_dyn_low 1 2.0 0.004 0.030 237.191 237.271 qs_forces 5 3.8 0.007 0.080 237.048 237.053 qs_energies 5 4.8 0.005 0.080 233.956 233.987 scf_env_do_scf 5 5.8 0.001 0.017 218.978 218.981 scf_env_do_scf_inner_loop 105 6.6 0.003 0.024 190.849 190.869 qs_scf_new_mos 105 7.6 0.000 0.001 149.123 149.277 qs_scf_loop_do_ot 105 8.6 0.001 0.001 149.122 149.276 ot_scf_mini 105 9.6 0.003 0.004 139.269 139.444 dbcsr_multiply_generic 1445 12.2 0.127 0.135 134.445 135.150 multiply_cannon 1445 13.2 0.275 0.286 114.887 117.274 multiply_cannon_loop 1445 14.2 2.828 3.013 113.069 115.161 velocity_verlet 4 3.0 0.005 0.030 108.165 108.168 ot_mini 105 10.6 0.001 0.003 60.931 61.045 qs_ot_get_p 112 10.4 0.001 0.004 48.307 48.579 multiply_cannon_multrec 69360 15.2 29.709 35.422 39.651 45.020 mp_waitall_1 488190 16.1 35.626 42.802 35.626 42.802 qs_ot_get_derivative 55 11.6 0.001 0.001 39.090 39.246 qs_ot_p2m_diag 40 11.0 0.020 0.031 37.018 37.097 multiply_cannon_metrocomm3 69360 15.2 0.202 0.215 26.039 33.935 cp_dbcsr_syevd 40 12.0 0.002 0.003 33.767 33.769 multiply_cannon_sync_h2d 69360 15.2 29.105 32.851 29.105 32.851 rebuild_ks_matrix 110 8.4 0.000 0.000 30.000 30.202 qs_ks_build_kohn_sham_matrix 110 9.4 0.014 0.086 29.999 30.201 cp_fm_syevd 40 13.0 0.000 0.001 28.394 28.545 init_scf_loop 7 6.6 0.001 0.005 28.090 28.093 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.585 27.768 cp_fm_redistribute_end 40 14.0 11.775 23.487 11.780 23.489 cp_fm_syevd_base 40 14.0 11.700 23.412 11.700 23.412 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.124 23.370 apply_single 62 13.6 0.000 0.000 23.124 23.370 prepare_preconditioner 7 7.6 0.000 0.000 23.001 23.033 make_preconditioner 7 8.6 0.000 0.002 23.001 23.033 ot_new_cg_direction 55 11.6 0.001 0.003 21.124 21.124 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.727 18.121 calculate_rho_elec 110 8.6 0.030 0.032 17.726 18.120 make_full_inverse_cholesky 7 9.6 0.000 0.001 15.296 15.363 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.789 14.954 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.210 14.308 mp_sum_l 4764 12.2 12.325 13.271 12.325 13.271 pw_transfer 1645 12.4 0.079 0.105 12.681 12.975 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 12.543 12.842 density_rs2pw 110 9.6 0.005 0.006 11.811 12.191 init_scf_run 5 5.8 0.000 0.001 12.148 12.148 scf_env_initial_rho_setup 5 6.8 0.002 0.004 12.147 12.148 calculate_dm_sparse 110 9.5 0.000 0.001 11.433 11.578 fft_wrap_pw1pw2_240 915 15.0 0.815 0.909 11.074 11.347 qs_vxc_create 110 10.4 0.003 0.007 11.032 11.083 dbcsr_mm_accdrv_process 154766 15.8 6.210 6.434 9.810 10.706 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.566 10.630 cp_fm_cholesky_invert 7 10.6 10.515 10.523 10.515 10.523 check_diag 80 13.5 8.595 8.885 9.822 9.977 fft3d_pb 915 16.0 2.383 2.681 9.306 9.635 sum_up_and_integrate 60 10.3 0.001 0.003 8.852 8.904 integrate_v_rspace 60 11.3 0.001 0.002 8.834 8.888 transfer_rs2pw 445 10.6 0.007 0.009 8.267 8.635 acc_transpose_blocks 69360 15.2 0.356 0.373 7.570 8.228 xc_rho_set_and_dset_create 110 12.4 0.075 0.095 7.692 7.947 multiply_cannon_metrocomm1 69360 15.2 0.095 0.102 4.780 7.691 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 7.617 7.634 xc_vxc_pw_create 60 11.3 0.038 0.049 7.450 7.500 make_full_single_inverse 7 9.6 0.001 0.002 7.439 7.470 make_m2s 2890 13.2 0.078 0.088 6.748 7.342 make_images 2890 14.2 0.237 0.258 6.640 7.233 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.150 7.209 calculate_first_density_matrix 1 7.0 0.000 0.004 7.147 7.171 xc_pw_derive 510 13.4 0.005 0.007 6.748 6.836 mp_alltoall_z22v 2340 17.7 6.379 6.706 6.379 6.706 acc_transpose_blocks_kernels 69360 16.2 0.845 0.891 4.824 5.350 mp_waitany 7680 13.5 4.472 5.238 4.472 5.238 potential_pw2rs 60 12.3 0.002 0.003 4.972 5.043 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=238.312000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 662b2c64c0f765bb3083fafb030ac3b50a33b271 Summary: empty Status: OK