=== 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: 38b08aabf6ade4dc6a42087a07392c4ec340bcd8 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, # LIBGRPP 20231215 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 15.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/01 job id: 50805491 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/02 job id: 50805492 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/03 job id: 50805494 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/04 job id: 50805495 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/05 job id: 50805496 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/06 job id: 50805498 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/07 job id: 50805499 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/08 job id: 50805500 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/09 job id: 50805502 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/10 job id: 50805504 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/11 job id: 50805505 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/12 job id: 50805506 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/13 job id: 50805508 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/14 job id: 50805509 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/15 job id: 50805510 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/16 job id: 50805512 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/17 job id: 50805516 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/18 job id: 50805519 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/19 job id: 50805527 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/20 job id: 50805531 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/21 job id: 50805534 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/22 job id: 50805538 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/23 job id: 50805540 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/24 job id: 50805542 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/25 job id: 50805544 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/26 job id: 50805547 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/27 job id: 50805548 --- 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/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 172669. 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 0.025 0.044 136.227 136.228 farming_run 1 2.0 134.759 134.761 136.189 136.199 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.491804E+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 0.042 114.816 114.831 qs_energies 1 2.0 0.000 0.000 114.612 114.615 mp2_main 1 3.0 0.000 0.000 112.542 112.545 mp2_gpw_main 1 4.0 0.027 0.033 111.542 111.545 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.373 92.667 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.798 55.090 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.167 41.219 46.242 get_2c_integrals 1 6.0 0.008 0.009 36.654 37.403 integrate_v_rspace 273 8.0 0.440 0.455 24.767 29.603 pw_transfer 6555 10.6 0.376 0.390 26.899 27.391 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.561 26.108 grid_integrate_task_list 273 9.0 20.635 25.951 20.635 25.951 fft_wrap_pw1pw2_100 2178 12.4 0.028 0.030 23.109 23.633 rpa_ri_compute_en 1 5.0 0.027 0.147 19.064 19.403 compute_2c_integrals 1 7.0 0.002 0.002 18.889 18.890 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 18.552 18.619 mp2_eri_2c_integrate_gpw 1 9.0 2.396 2.435 18.550 18.618 cp_fm_cholesky_decompose 12 8.2 17.692 18.422 17.692 18.422 cholesky_decomp 1 7.0 0.000 0.000 16.609 17.333 fft3d_s 5443 13.4 16.160 16.542 16.182 16.563 ao_to_mo_and_store_B_mult_1 272 7.0 10.759 15.320 10.759 15.320 calculate_wavefunction 272 8.0 5.399 5.545 12.363 12.964 rpa_num_int 1 6.0 0.001 0.010 10.681 10.691 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.590 10.690 calc_mat_Q 8 8.0 0.000 0.000 9.465 9.648 contract_S_to_Q 8 9.0 0.000 0.000 8.891 9.072 parallel_gemm_fm 14 9.1 0.000 0.000 8.502 8.673 parallel_gemm_fm_cosma 14 10.1 8.502 8.673 8.502 8.673 calc_potential_gpw 544 9.5 0.004 0.005 8.224 8.668 potential_pw2rs 545 10.0 0.106 0.109 7.507 8.292 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.051 8.268 create_integ_mat 1 6.0 0.028 0.045 7.878 7.888 collocate_single_gaussian 272 10.0 0.039 0.041 7.298 7.509 array2fm 1 7.0 0.000 0.000 6.785 7.328 pw_scatter_s 2720 13.7 4.369 4.565 4.369 4.565 pw_gather_s 2722 13.2 3.477 3.850 3.477 3.850 array2fm_buffer_send 1 8.0 2.954 3.101 2.954 3.101 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.545296, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2796.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 200775. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.068 428.189 428.190 farming_run 1 2.0 426.884 426.901 428.146 428.155 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.238979E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.031 221.458 221.458 qs_energies 1 2.0 0.000 0.000 221.082 221.244 scf_env_do_scf 1 3.0 0.000 0.000 114.713 114.713 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.814 113.820 rebuild_ks_matrix 4 6.0 0.000 0.000 113.812 113.819 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.812 113.819 hfx_ks_matrix 4 8.0 0.001 0.001 113.467 113.472 integrate_four_center 4 9.0 0.153 0.462 113.466 113.471 mp2_main 1 3.0 0.000 0.000 106.080 106.243 integrate_four_center_main 4 10.0 0.125 0.520 101.810 105.398 mp2_gpw_main 1 4.0 0.052 0.088 105.227 105.391 integrate_four_center_bin 264 11.0 101.685 105.371 101.685 105.371 init_scf_loop 1 4.0 0.000 0.000 96.534 96.536 mp2_ri_gpw_compute_in 1 5.0 0.066 0.075 75.970 79.144 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 55.736 58.924 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.162 41.383 46.529 integrate_v_rspace 95 8.0 0.396 0.557 27.852 32.778 mp2_ri_gpw_compute_en 1 5.0 0.212 0.375 29.105 32.688 ao_to_mo_and_store_B_mult_1 91 7.0 12.682 30.763 12.682 30.763 pw_transfer 2240 10.6 0.143 0.165 29.540 29.883 fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.545 28.887 grid_integrate_task_list 95 9.0 23.261 28.399 23.261 28.399 fft_wrap_pw1pw2_100 730 12.4 0.012 0.013 26.295 26.669 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.827 1.905 25.111 25.121 get_2c_integrals 1 6.0 0.000 0.000 20.146 20.173 compute_2c_integrals 1 7.0 0.002 0.003 19.129 19.138 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.677 19.000 mp2_eri_2c_integrate_gpw 1 9.0 1.739 1.850 18.676 18.999 fft3d_s 1823 13.4 18.503 18.896 18.516 18.909 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.177 18.177 calculate_wavefunction 91 8.0 2.015 2.038 9.621 9.846 mp2_ri_gpw_compute_en_expansio 172 7.0 0.561 0.588 8.870 9.540 local_gemm 172 8.0 8.309 8.986 8.309 8.986 potential_pw2rs 186 10.0 0.033 0.034 8.478 8.975 mp2_ri_gpw_compute_en_comm 22 7.0 0.506 0.524 8.034 8.590 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.189 8.567 calc_potential_gpw 182 9.5 0.002 0.002 7.893 8.070 collocate_single_gaussian 91 10.0 0.017 0.024 7.764 8.047 mp_sync 37 10.5 3.620 6.979 3.620 6.979 integrate_four_center_load 4 10.0 0.000 0.000 6.773 6.777 hfx_load_balance 1 11.0 0.000 0.000 6.773 6.777 mp_min_d 2 7.0 3.205 6.699 3.205 6.699 mp2_ri_get_integ_group_size 1 6.0 0.000 0.000 3.202 6.690 mp_sendrecv_dm3 2068 8.0 6.052 6.608 6.052 6.608 mp2_ri_gpw_compute_en_ener 172 7.0 6.336 6.384 6.336 6.384 pw_gather_s 912 13.2 4.500 4.947 4.500 4.947 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=105.070903, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1498.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 453.648384E+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 0.007 0.027 55.415 55.416 qs_mol_dyn_low 1 2.0 0.003 0.003 55.169 55.178 qs_forces 11 3.9 0.002 0.003 55.092 55.093 qs_energies 11 4.9 0.001 0.002 53.599 53.623 scf_env_do_scf 11 5.9 0.000 0.001 46.598 46.598 scf_env_do_scf_inner_loop 108 6.5 0.004 0.011 44.485 44.486 dbcsr_multiply_generic 2286 12.5 0.094 0.099 34.643 35.068 qs_scf_new_mos 108 7.5 0.000 0.001 34.453 34.731 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.453 34.730 ot_scf_mini 108 9.5 0.002 0.002 32.808 33.042 multiply_cannon 2286 13.5 0.195 0.209 27.184 28.741 multiply_cannon_loop 2286 14.5 1.819 1.927 26.495 28.093 velocity_verlet 10 3.0 0.001 0.002 26.575 26.576 ot_mini 108 10.5 0.001 0.001 19.927 20.162 qs_ot_get_derivative 108 11.5 0.001 0.001 16.873 17.075 mp_waitall_1 245248 16.5 8.790 15.738 8.790 15.738 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 6.372 13.829 multiply_cannon_multrec 54864 15.5 3.646 5.676 8.081 11.662 qs_ot_get_p 119 10.4 0.002 0.008 8.247 8.524 rebuild_ks_matrix 119 8.3 0.000 0.000 7.866 8.016 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.866 8.015 mp_sum_l 7287 12.8 5.458 7.340 5.458 7.340 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.925 7.060 multiply_cannon_sync_h2d 54864 15.5 5.161 6.756 5.161 6.756 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.319 6.729 dbcsr_mm_accdrv_process 76910 16.1 1.829 2.902 4.348 6.288 init_scf_run 11 5.9 0.000 0.001 5.739 5.739 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.739 5.739 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.374 5.424 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.145 5.230 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.547 4.547 sum_up_and_integrate 119 10.3 0.001 0.002 4.455 4.462 integrate_v_rspace 119 11.3 0.002 0.002 4.444 4.452 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.343 4.343 cp_fm_redistribute_end 50 14.0 2.214 4.316 2.221 4.319 cp_fm_diag_elpa_base 50 14.0 2.092 4.211 2.096 4.218 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.122 4.210 calculate_rho_elec 119 8.7 0.011 0.016 4.121 4.209 calculate_first_density_matrix 1 7.0 0.000 0.000 3.573 3.578 jit_kernel_multiply 13 15.8 2.457 3.304 2.457 3.304 multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 1.760 3.295 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.953 3.155 apply_single 119 13.6 0.000 0.000 2.953 3.154 acc_transpose_blocks 54864 15.5 0.223 0.246 2.386 3.072 calculate_dm_sparse 119 9.5 0.000 0.000 2.857 3.011 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.966 2.968 ot_diis_step 108 11.5 0.006 0.006 2.757 2.758 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.649 2.700 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.452 2.525 density_rs2pw 119 9.7 0.004 0.004 2.176 2.272 grid_integrate_task_list 119 12.3 2.019 2.117 2.019 2.117 wfi_extrapolate 11 7.9 0.001 0.001 2.095 2.095 init_scf_loop 11 6.9 0.000 0.000 2.092 2.092 mp_sum_d 4137 12.0 1.404 2.024 1.404 2.024 potential_pw2rs 119 12.3 0.004 0.004 1.824 1.835 pw_transfer 1439 11.6 0.052 0.058 1.695 1.767 make_m2s 4572 13.5 0.053 0.055 1.696 1.750 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.620 1.693 make_images 4572 14.5 0.133 0.139 1.614 1.667 acc_transpose_blocks_sync 164592 16.5 1.208 1.462 1.208 1.462 transfer_rs2pw 487 10.6 0.005 0.006 1.367 1.438 mp_alltoall_d11v 2130 13.8 1.278 1.437 1.278 1.437 mp_waitany 12084 13.8 1.263 1.429 1.263 1.429 grid_collocate_task_list 119 9.7 1.350 1.402 1.350 1.402 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.374 1.399 fft3d_ps 1201 14.6 0.370 0.476 1.333 1.398 transfer_pw2rs 487 13.2 0.006 0.006 1.327 1.338 parallel_gemm_fm 81 9.0 0.000 0.000 1.319 1.331 parallel_gemm_fm_cosma 81 10.0 1.319 1.331 1.319 1.331 fft_wrap_pw1pw2_140 487 13.2 0.107 0.115 1.254 1.328 acc_transpose_blocks_kernels 54864 16.5 0.250 0.387 0.906 1.311 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.773 1.188 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.416000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.054208E+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 1640679. 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 0.046 0.107 39.627 39.634 qs_mol_dyn_low 1 2.0 0.003 0.003 39.128 39.167 qs_forces 11 3.9 0.002 0.003 39.059 39.060 qs_energies 11 4.9 0.003 0.009 37.317 37.321 scf_env_do_scf 11 5.9 0.001 0.002 31.766 31.767 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 29.315 29.316 dbcsr_multiply_generic 2286 12.5 0.101 0.105 22.239 22.601 qs_scf_new_mos 108 7.5 0.001 0.001 20.822 21.046 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.822 21.046 ot_scf_mini 108 9.5 0.003 0.004 19.908 20.070 multiply_cannon 2286 13.5 0.209 0.215 17.158 18.637 velocity_verlet 10 3.0 0.001 0.002 18.040 18.041 multiply_cannon_loop 2286 14.5 1.180 1.242 16.027 17.567 ot_mini 108 10.5 0.001 0.001 12.030 12.260 mp_waitall_1 200699 16.5 5.619 10.930 5.619 10.930 qs_ot_get_derivative 108 11.5 0.001 0.001 9.680 9.844 multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 4.155 9.745 multiply_cannon_multrec 27432 15.5 1.819 4.115 6.339 9.363 rebuild_ks_matrix 119 8.3 0.000 0.000 6.776 6.920 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.018 6.776 6.920 dbcsr_mm_accdrv_process 47894 16.0 3.679 5.892 4.438 6.698 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.888 6.020 qs_ot_get_p 119 10.4 0.023 0.081 5.006 5.228 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.615 4.532 init_scf_run 11 5.9 0.000 0.001 4.304 4.305 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.304 4.305 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.062 4.057 apply_single 119 13.6 0.000 0.000 3.062 4.057 mp_sum_l 7287 12.8 2.091 4.037 2.091 4.037 sum_up_and_integrate 119 10.3 0.001 0.003 3.692 3.718 integrate_v_rspace 119 11.3 0.002 0.002 3.678 3.703 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.545 3.569 calculate_rho_elec 119 8.7 0.021 0.024 3.545 3.568 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.124 3.161 make_m2s 4572 13.5 0.051 0.053 2.541 2.868 calculate_first_density_matrix 1 7.0 0.002 0.013 2.821 2.824 make_images 4572 14.5 0.205 0.243 2.451 2.782 cp_dbcsr_syevd 50 12.0 0.003 0.006 2.729 2.749 init_scf_loop 11 6.9 0.001 0.004 2.432 2.434 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.288 2.373 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.358 2.358 cp_fm_redistribute_end 50 14.0 1.194 2.333 1.197 2.335 jit_kernel_multiply 10 16.4 0.702 2.312 0.702 2.312 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.303 2.307 ot_diis_step 108 11.5 0.011 0.011 2.303 2.303 cp_fm_diag_elpa_base 50 14.0 1.107 2.245 1.135 2.281 multiply_cannon_sync_h2d 27432 15.5 1.670 2.152 1.670 2.152 calculate_dm_sparse 119 9.5 0.000 0.001 2.051 2.128 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.065 2.105 acc_transpose_blocks 27432 15.5 0.114 0.125 1.624 1.968 density_rs2pw 119 9.7 0.004 0.004 1.840 1.940 grid_integrate_task_list 119 12.3 1.842 1.936 1.842 1.936 pw_transfer 1439 11.6 0.064 0.068 1.870 1.921 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.779 1.832 make_images_data 4572 15.5 0.048 0.055 1.215 1.542 prepare_preconditioner 11 7.9 0.000 0.001 1.487 1.512 make_preconditioner 11 8.9 0.008 0.031 1.487 1.512 fft_wrap_pw1pw2_140 487 13.2 0.128 0.132 1.439 1.491 potential_pw2rs 119 12.3 0.006 0.006 1.441 1.467 fft3d_ps 1201 14.6 0.522 0.581 1.409 1.456 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.384 1.447 wfi_extrapolate 11 7.9 0.001 0.001 1.422 1.422 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.080 1.422 mp_alltoall_d11v 2130 13.8 1.175 1.391 1.175 1.391 grid_collocate_task_list 119 9.7 1.294 1.345 1.294 1.345 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.252 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.193 1.240 transfer_rs2pw 487 10.6 0.005 0.005 1.051 1.182 mp_sum_d 4137 12.0 0.586 1.090 0.586 1.090 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.973 0.974 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.946 0.959 acc_transpose_blocks_sync 82296 16.5 0.818 0.942 0.818 0.942 mp_allgather_i34 2286 14.5 0.554 0.938 0.554 0.938 acc_transpose_blocks_kernels 27432 16.5 0.191 0.281 0.665 0.882 transfer_pw2rs 487 13.2 0.004 0.005 0.857 0.862 multiply_cannon_metrocomm1 27432 15.5 0.034 0.037 0.321 0.799 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.634000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=1.813631 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 521.662464E+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 0.031 0.081 34.023 34.038 qs_mol_dyn_low 1 2.0 0.003 0.004 33.238 33.652 qs_forces 11 3.9 0.004 0.016 33.130 33.131 qs_energies 11 4.9 0.003 0.011 31.550 31.552 scf_env_do_scf 11 5.9 0.001 0.001 26.114 26.114 scf_env_do_scf_inner_loop 108 6.5 0.004 0.008 23.584 23.584 dbcsr_multiply_generic 2286 12.5 0.094 0.097 17.699 17.773 qs_scf_new_mos 108 7.5 0.001 0.001 15.899 15.918 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.899 15.918 ot_scf_mini 108 9.5 0.004 0.013 15.139 15.152 velocity_verlet 10 3.0 0.011 0.029 15.111 15.113 multiply_cannon 2286 13.5 0.193 0.198 14.480 15.094 multiply_cannon_loop 2286 14.5 0.858 0.895 13.716 14.340 ot_mini 108 10.5 0.001 0.002 9.553 9.567 qs_ot_get_derivative 108 11.5 0.001 0.001 8.070 8.083 multiply_cannon_multrec 18288 15.5 1.957 3.137 7.436 7.772 dbcsr_mm_accdrv_process 38222 16.0 5.271 6.311 5.386 6.374 rebuild_ks_matrix 119 8.3 0.000 0.000 6.044 6.069 qs_ks_build_kohn_sham_matrix 119 9.3 0.017 0.049 6.044 6.069 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.328 5.347 init_scf_run 11 5.9 0.000 0.001 4.208 4.208 scf_env_initial_rho_setup 11 6.9 0.001 0.006 4.207 4.207 mp_waitall_1 158411 16.6 2.865 4.124 2.865 4.124 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.254 3.855 sum_up_and_integrate 119 10.3 0.001 0.003 3.548 3.554 integrate_v_rspace 119 11.3 0.002 0.003 3.535 3.543 qs_ot_get_p 119 10.4 0.001 0.003 3.378 3.393 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.258 3.265 calculate_rho_elec 119 8.7 0.031 0.032 3.258 3.264 multiply_cannon_metrocomm3 18288 15.5 0.048 0.050 1.848 3.009 calculate_first_density_matrix 1 7.0 0.001 0.008 3.004 3.006 init_scf_loop 11 6.9 0.001 0.006 2.514 2.516 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.000 2.452 apply_single 119 13.6 0.000 0.000 1.999 2.452 qs_ot_p2m_diag 50 11.0 0.012 0.015 2.239 2.246 acc_transpose_blocks 18288 15.5 0.079 0.082 1.734 2.043 make_m2s 4572 13.5 0.044 0.046 1.801 1.948 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.943 1.943 calculate_dm_sparse 119 9.5 0.000 0.001 1.917 1.925 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.921 1.923 density_rs2pw 119 9.7 0.004 0.004 1.824 1.904 grid_integrate_task_list 119 12.3 1.811 1.897 1.811 1.897 make_images 4572 14.5 0.192 0.205 1.715 1.860 pw_transfer 1439 11.6 0.065 0.068 1.847 1.855 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.764 1.769 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.754 1.764 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.702 1.711 cp_fm_diag_elpa_base 50 14.0 1.679 1.690 1.701 1.710 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.700 1.705 prepare_preconditioner 11 7.9 0.000 0.000 1.664 1.669 make_preconditioner 11 8.9 0.000 0.002 1.664 1.669 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.523 1.607 mp_sum_l 7287 12.8 1.042 1.584 1.042 1.584 ot_diis_step 108 11.5 0.011 0.012 1.470 1.470 fft_wrap_pw1pw2_140 487 13.2 0.179 0.185 1.425 1.435 potential_pw2rs 119 12.3 0.007 0.008 1.349 1.355 grid_collocate_task_list 119 9.7 1.235 1.336 1.235 1.336 fft3d_ps 1201 14.6 0.546 0.567 1.309 1.319 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.253 1.256 multiply_cannon_sync_h2d 18288 15.5 1.039 1.170 1.039 1.170 wfi_extrapolate 11 7.9 0.001 0.001 1.150 1.150 acc_transpose_blocks_kernels 18288 16.5 0.221 0.229 0.885 1.137 transfer_rs2pw 487 10.6 0.005 0.005 0.980 1.103 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.966 0.967 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.944 0.961 make_images_data 4572 15.5 0.048 0.051 0.774 0.939 jit_kernel_transpose 5 15.6 0.664 0.908 0.664 0.908 hybrid_alltoall_any 4725 16.4 0.059 0.117 0.661 0.860 transfer_pw2rs 487 13.2 0.004 0.004 0.831 0.835 jit_kernel_multiply 4 15.2 0.056 0.827 0.056 0.827 acc_transpose_blocks_sync 54864 16.5 0.749 0.825 0.749 0.825 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.790 0.793 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.670 0.736 mp_alltoall_d11v 2130 13.8 0.640 0.734 0.640 0.734 parallel_gemm_fm 81 9.0 0.000 0.000 0.727 0.730 parallel_gemm_fm_cosma 81 10.0 0.727 0.730 0.727 0.730 multiply_cannon_metrocomm1 18288 15.5 0.030 0.032 0.273 0.726 mp_alltoall_z22v 1201 16.6 0.614 0.686 0.614 0.686 cp_fm_cholesky_invert 11 10.9 0.681 0.685 0.681 0.685 mp_waitany 9880 13.7 0.537 0.684 0.537 0.684 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.038000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.727273, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 558.665728E+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 0.032 0.039 37.938 37.938 qs_mol_dyn_low 1 2.0 0.003 0.003 37.451 37.616 qs_forces 11 3.9 0.002 0.003 37.385 37.386 qs_energies 11 4.9 0.002 0.003 35.680 35.686 scf_env_do_scf 11 5.9 0.000 0.001 29.843 29.844 scf_env_do_scf_inner_loop 108 6.5 0.007 0.015 26.411 26.411 dbcsr_multiply_generic 2286 12.5 0.101 0.103 20.844 21.009 qs_scf_new_mos 108 7.5 0.001 0.001 18.337 18.398 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.336 18.398 velocity_verlet 10 3.0 0.005 0.007 18.337 18.339 multiply_cannon 2286 13.5 0.218 0.225 17.074 17.531 ot_scf_mini 108 9.5 0.002 0.003 17.307 17.369 multiply_cannon_loop 2286 14.5 1.501 1.607 16.128 16.449 ot_mini 108 10.5 0.001 0.001 10.884 10.945 multiply_cannon_multrec 27432 15.5 2.541 3.396 9.289 9.668 qs_ot_get_derivative 108 11.5 0.001 0.001 9.024 9.083 dbcsr_mm_accdrv_process 47916 15.9 6.209 8.101 6.646 8.162 rebuild_ks_matrix 119 8.3 0.000 0.000 6.317 6.359 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.030 6.317 6.359 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.600 5.636 init_scf_run 11 5.9 0.000 0.001 4.413 4.414 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.413 4.414 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.287 3.756 qs_ot_get_p 119 10.4 0.013 0.023 3.648 3.728 sum_up_and_integrate 119 10.3 0.001 0.001 3.477 3.487 integrate_v_rspace 119 11.3 0.002 0.003 3.466 3.476 init_scf_loop 11 6.9 0.000 0.000 3.414 3.414 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.362 3.402 calculate_rho_elec 119 8.7 0.040 0.046 3.361 3.401 calculate_first_density_matrix 1 7.0 0.000 0.000 3.027 3.028 acc_transpose_blocks 27432 15.5 0.118 0.124 2.824 3.028 mp_waitall_1 137007 16.6 2.030 2.638 2.030 2.638 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.187 2.632 apply_single 119 13.6 0.000 0.000 2.187 2.632 prepare_preconditioner 11 7.9 0.000 0.000 2.502 2.518 make_preconditioner 11 8.9 0.000 0.000 2.502 2.518 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.113 2.437 calculate_dm_sparse 119 9.5 0.000 0.000 2.369 2.420 make_m2s 4572 13.5 0.054 0.056 2.253 2.384 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.314 2.346 make_images 4572 14.5 0.272 0.333 2.146 2.275 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.169 2.181 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.114 2.115 pw_transfer 1439 11.6 0.064 0.069 2.000 2.035 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.953 1.967 density_rs2pw 119 9.7 0.004 0.004 1.832 1.951 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.908 1.946 grid_integrate_task_list 119 12.3 1.830 1.917 1.830 1.917 ot_diis_step 108 11.5 0.012 0.012 1.818 1.818 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.769 1.769 mp_sum_l 7287 12.8 1.087 1.681 1.087 1.681 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.973 1.659 fft_wrap_pw1pw2_140 487 13.2 0.227 0.235 1.583 1.623 acc_transpose_blocks_sync 82296 16.5 1.405 1.589 1.405 1.589 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.535 1.543 cp_fm_diag_elpa_base 50 14.0 1.500 1.517 1.533 1.541 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.467 1.477 fft3d_ps 1201 14.6 0.593 0.655 1.397 1.420 acc_transpose_blocks_kernels 27432 16.5 0.274 0.283 1.270 1.392 grid_collocate_task_list 119 9.7 1.248 1.335 1.248 1.335 wfi_extrapolate 11 7.9 0.001 0.001 1.333 1.333 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.289 1.303 potential_pw2rs 119 12.3 0.009 0.009 1.287 1.289 cp_fm_upper_to_full 72 14.2 0.817 1.159 0.817 1.159 jit_kernel_multiply 6 16.3 0.373 1.152 0.373 1.152 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.141 1.141 jit_kernel_transpose 5 15.6 0.996 1.113 0.996 1.113 transfer_rs2pw 487 10.6 0.004 0.005 0.910 1.030 dbcsr_complete_redistribute 329 12.2 0.116 0.139 0.736 1.009 make_images_data 4572 15.5 0.049 0.053 0.830 0.957 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.724 0.890 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.877 mp_alltoall_d11v 2130 13.8 0.715 0.861 0.715 0.861 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.549 0.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.812 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.938000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.181818, yerr=2.822577 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 626.708480E+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 0.018 0.031 30.499 30.501 qs_mol_dyn_low 1 2.0 0.003 0.008 30.215 30.222 qs_forces 11 3.9 0.002 0.003 30.158 30.158 qs_energies 11 4.9 0.023 0.057 28.464 28.466 scf_env_do_scf 11 5.9 0.000 0.001 22.112 22.112 scf_env_do_scf_inner_loop 108 6.5 0.025 0.028 19.673 19.674 dbcsr_multiply_generic 2286 12.5 0.106 0.152 14.500 14.566 velocity_verlet 10 3.0 0.002 0.002 14.471 14.474 multiply_cannon 2286 13.5 0.223 0.227 11.915 12.356 qs_scf_new_mos 108 7.5 0.001 0.001 12.101 12.132 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.100 12.131 ot_scf_mini 108 9.5 0.002 0.002 11.401 11.426 multiply_cannon_loop 2286 14.5 0.641 0.655 11.000 11.176 multiply_cannon_multrec 9144 15.5 2.186 2.444 7.321 7.614 ot_mini 108 10.5 0.001 0.001 6.796 6.826 rebuild_ks_matrix 119 8.3 0.000 0.000 5.761 5.784 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.023 5.761 5.783 qs_ot_get_derivative 108 11.5 0.001 0.001 5.505 5.529 dbcsr_mm_accdrv_process 12550 15.8 4.324 5.117 5.028 5.157 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.126 5.146 init_scf_run 11 5.9 0.000 0.001 4.783 4.783 scf_env_initial_rho_setup 11 6.9 0.015 0.020 4.783 4.783 calculate_first_density_matrix 1 7.0 0.000 0.000 3.642 3.645 sum_up_and_integrate 119 10.3 0.001 0.001 3.398 3.402 integrate_v_rspace 119 11.3 0.003 0.003 3.388 3.392 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.269 3.274 calculate_rho_elec 119 8.7 0.060 0.061 3.269 3.273 qs_ot_get_p 119 10.4 0.001 0.002 2.724 2.767 init_scf_loop 11 6.9 0.000 0.000 2.420 2.421 calculate_dm_sparse 119 9.5 0.000 0.000 2.319 2.338 pw_transfer 1439 11.6 0.065 0.067 2.087 2.095 mp_waitall_1 115863 16.7 1.424 2.007 1.424 2.007 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.993 2.004 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.991 1.992 make_m2s 4572 13.5 0.033 0.034 1.810 1.984 grid_integrate_task_list 119 12.3 1.860 1.934 1.860 1.934 make_images 4572 14.5 0.268 0.299 1.721 1.893 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.820 1.829 density_rs2pw 119 9.7 0.003 0.003 1.721 1.782 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.771 1.774 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.707 1.744 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.715 1.721 prepare_preconditioner 11 7.9 0.000 0.000 1.685 1.691 make_preconditioner 11 8.9 0.000 0.000 1.685 1.691 fft_wrap_pw1pw2_140 487 13.2 0.325 0.332 1.665 1.675 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.577 1.603 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.532 1.533 acc_transpose_blocks 9144 15.5 0.042 0.044 1.476 1.500 grid_collocate_task_list 119 9.7 1.294 1.387 1.294 1.387 fft3d_ps 1201 14.6 0.650 0.665 1.345 1.354 jit_kernel_multiply 6 15.3 0.664 1.353 0.664 1.353 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.320 1.334 qs_energies_init_hamiltonians 11 5.9 0.005 0.010 1.304 1.304 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.254 1.292 apply_single 119 13.6 0.000 0.000 1.254 1.291 ot_diis_step 108 11.5 0.013 0.013 1.280 1.280 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.272 1.280 cp_fm_diag_elpa_base 50 14.0 1.246 1.262 1.271 1.278 potential_pw2rs 119 12.3 0.010 0.010 1.215 1.217 wfi_extrapolate 11 7.9 0.001 0.001 1.076 1.076 hybrid_alltoall_any 4725 16.4 0.065 0.177 0.745 0.966 make_images_data 4572 15.5 0.043 0.047 0.770 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.923 cp_fm_cholesky_invert 11 10.9 0.836 0.839 0.836 0.839 mp_alltoall_d11v 2130 13.8 0.691 0.834 0.691 0.834 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.811 0.817 transfer_rs2pw 487 10.6 0.004 0.004 0.768 0.816 parallel_gemm_fm 81 9.0 0.000 0.000 0.800 0.801 parallel_gemm_fm_cosma 81 10.0 0.800 0.801 0.800 0.801 qs_env_update_s_mstruct 11 6.9 0.004 0.013 0.740 0.799 make_basis_sm 11 9.8 0.000 0.000 0.777 0.778 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.755 0.757 acc_transpose_blocks_sync 27432 16.5 0.724 0.748 0.724 0.748 acc_transpose_blocks_kernels 9144 16.5 0.120 0.123 0.694 0.708 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.358 0.708 mp_allgather_i34 2286 14.5 0.227 0.654 0.227 0.654 transfer_pw2rs 487 13.2 0.003 0.004 0.624 0.626 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.501000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=593.636364, yerr=5.481750 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 762.888192E+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 0.015 0.033 45.615 45.616 qs_mol_dyn_low 1 2.0 0.003 0.004 44.826 44.834 qs_forces 11 3.9 0.087 0.090 44.764 44.764 qs_energies 11 4.9 0.003 0.006 42.681 42.687 scf_env_do_scf 11 5.9 0.001 0.001 35.209 35.210 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.445 27.448 velocity_verlet 10 3.0 0.002 0.004 23.954 23.959 dbcsr_multiply_generic 2286 12.5 0.104 0.106 20.399 20.547 qs_scf_new_mos 108 7.5 0.001 0.001 17.812 17.911 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.811 17.910 multiply_cannon 2286 13.5 0.297 0.302 16.359 17.338 ot_scf_mini 108 9.5 0.002 0.002 16.657 16.758 multiply_cannon_loop 2286 14.5 0.862 0.874 15.096 16.116 ot_mini 108 10.5 0.001 0.001 10.449 10.564 multiply_cannon_multrec 9144 15.5 3.545 5.006 9.654 9.800 qs_ot_get_derivative 108 11.5 0.001 0.001 8.386 8.486 init_scf_loop 11 6.9 0.000 0.000 7.738 7.742 rebuild_ks_matrix 119 8.3 0.000 0.000 7.239 7.380 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.238 7.380 dbcsr_mm_accdrv_process 12550 15.8 4.959 6.783 5.977 7.324 prepare_preconditioner 11 7.9 0.000 0.000 6.762 6.776 make_preconditioner 11 8.9 0.000 0.000 6.762 6.776 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.309 6.658 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.527 6.656 init_scf_run 11 5.9 0.000 0.001 5.236 5.236 scf_env_initial_rho_setup 11 6.9 0.014 0.016 5.236 5.236 cp_fm_upper_to_full 72 14.2 3.186 4.588 3.186 4.588 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.169 4.175 calculate_rho_elec 119 8.7 0.117 0.120 4.169 4.174 sum_up_and_integrate 119 10.3 0.001 0.001 3.802 3.809 integrate_v_rspace 119 11.3 0.003 0.003 3.792 3.798 calculate_first_density_matrix 1 7.0 0.000 0.000 3.768 3.769 mp_waitall_1 94719 16.7 2.526 3.525 2.526 3.525 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.970 3.523 qs_ot_get_p 119 10.4 0.001 0.001 3.279 3.419 pw_transfer 1439 11.6 0.068 0.069 3.004 3.010 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.906 2.911 calculate_dm_sparse 119 9.5 0.000 0.000 2.846 2.860 dbcsr_complete_redistribute 329 12.2 0.296 0.301 1.985 2.819 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.367 2.696 apply_single 119 13.6 0.000 0.000 2.367 2.696 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.693 2.530 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.612 2.520 fft_wrap_pw1pw2_140 487 13.2 0.650 0.653 2.486 2.492 make_m2s 4572 13.5 0.037 0.037 2.320 2.487 mp_alltoall_i22 627 13.8 1.547 2.410 1.547 2.410 make_images 4572 14.5 0.352 0.384 2.199 2.366 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.448 2.279 density_rs2pw 119 9.7 0.003 0.003 2.200 2.219 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.181 2.182 grid_integrate_task_list 119 12.3 2.068 2.089 2.068 2.089 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.033 2.085 acc_transpose_blocks 9144 15.5 0.045 0.046 1.993 2.075 ot_diis_step 108 11.5 0.014 0.014 2.037 2.037 qs_energies_init_hamiltonians 11 5.9 0.036 0.037 1.929 1.934 qs_ot_p2m_diag 50 11.0 0.043 0.043 1.931 1.934 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.803 1.890 mp_sum_l 7287 12.8 1.171 1.888 1.171 1.888 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.855 1.861 fft3d_ps 1201 14.6 0.868 0.886 1.826 1.830 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.580 1.581 grid_collocate_task_list 119 9.7 1.513 1.531 1.513 1.531 jit_kernel_multiply 6 15.9 0.988 1.414 0.988 1.414 wfi_extrapolate 11 7.9 0.001 0.001 1.390 1.390 cp_fm_cholesky_invert 11 10.9 1.382 1.385 1.382 1.385 potential_pw2rs 119 12.3 0.014 0.014 1.343 1.344 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.303 1.321 hybrid_alltoall_any 4725 16.4 0.091 0.151 1.060 1.308 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.297 1.298 cp_fm_diag_elpa_base 50 14.0 1.153 1.204 1.296 1.296 qs_env_update_s_mstruct 11 6.9 0.002 0.002 1.193 1.205 make_images_data 4572 15.5 0.047 0.050 0.996 1.198 mp_alltoall_d11v 2130 13.8 1.143 1.162 1.143 1.162 acc_transpose_blocks_sync 27432 16.5 1.109 1.126 1.109 1.126 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.993 1.051 make_basis_sm 11 9.8 0.000 0.000 1.040 1.040 qs_create_task_list 11 7.9 0.015 0.020 0.946 0.956 generate_qs_task_list 11 8.9 0.367 0.386 0.930 0.940 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.920 0.933 acc_transpose_blocks_kernels 9144 16.5 0.122 0.124 0.823 0.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=45.616000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=717.818182, yerr=12.719478 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.665216E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.121 84.881 84.884 qs_mol_dyn_low 1 2.0 0.003 0.007 84.355 84.388 qs_forces 11 3.9 0.006 0.015 83.958 83.961 qs_energies 11 4.9 0.012 0.061 81.061 81.093 scf_env_do_scf 11 5.9 0.000 0.001 70.372 70.375 scf_env_do_scf_inner_loop 99 6.5 0.005 0.016 64.783 64.783 dbcsr_multiply_generic 2055 12.4 0.105 0.108 51.809 51.998 qs_scf_new_mos 99 7.5 0.000 0.001 47.683 47.853 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.682 47.853 ot_scf_mini 99 9.5 0.002 0.003 45.277 45.398 multiply_cannon 2055 13.4 0.184 0.190 43.368 44.271 velocity_verlet 10 3.0 0.032 0.245 43.844 43.849 multiply_cannon_loop 2055 14.4 1.781 1.818 42.366 43.330 ot_mini 99 10.5 0.001 0.005 26.950 27.064 qs_ot_get_derivative 99 11.5 0.001 0.003 20.123 20.245 multiply_cannon_multrec 49320 15.4 11.411 12.102 18.275 18.968 rebuild_ks_matrix 110 8.3 0.000 0.001 14.538 14.680 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.027 14.537 14.680 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.743 12.879 mp_waitall_1 220248 16.4 10.731 11.794 10.731 11.794 multiply_cannon_sync_h2d 49320 15.4 9.620 10.263 9.620 10.263 qs_ot_get_p 110 10.4 0.001 0.003 9.824 9.935 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.644 8.203 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 7.243 7.797 apply_single 110 13.6 0.000 0.001 7.243 7.796 multiply_cannon_metrocomm3 49320 15.4 0.083 0.086 6.469 7.604 init_scf_run 11 5.9 0.000 0.001 7.438 7.438 scf_env_initial_rho_setup 11 6.9 0.001 0.003 7.438 7.438 sum_up_and_integrate 110 10.3 0.002 0.004 7.020 7.033 integrate_v_rspace 110 11.3 0.002 0.003 6.994 7.013 dbcsr_mm_accdrv_process 87628 16.1 3.036 3.117 6.732 6.993 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.617 6.635 ot_diis_step 99 11.5 0.006 0.009 6.609 6.610 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.416 6.566 calculate_rho_elec 110 8.6 0.021 0.025 6.416 6.566 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.800 5.800 init_scf_loop 11 6.9 0.001 0.005 5.559 5.560 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.262 5.340 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.223 5.248 cp_fm_diag_elpa_base 48 14.0 5.210 5.236 5.222 5.246 mp_sum_l 6594 12.7 4.102 4.878 4.102 4.878 wfi_extrapolate 11 7.9 0.001 0.003 4.083 4.083 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.022 4.026 make_m2s 4110 13.4 0.060 0.064 3.906 4.019 calculate_dm_sparse 110 9.5 0.001 0.001 3.827 3.956 make_images 4110 14.4 0.178 0.191 3.810 3.926 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.668 3.734 density_rs2pw 110 9.6 0.004 0.004 3.434 3.590 jit_kernel_multiply 13 15.9 3.417 3.458 3.417 3.458 grid_integrate_task_list 110 12.3 3.248 3.423 3.248 3.423 prepare_preconditioner 11 7.9 0.000 0.000 3.361 3.382 make_preconditioner 11 8.9 0.000 0.001 3.361 3.382 multiply_cannon_metrocomm1 49320 15.4 0.067 0.069 2.359 3.291 calculate_first_density_matrix 1 7.0 0.000 0.003 3.243 3.248 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.207 3.244 pw_transfer 1331 11.6 0.055 0.064 3.138 3.220 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.123 3.173 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.050 3.134 mp_sum_d 3891 11.9 2.181 2.838 2.181 2.838 fft_wrap_pw1pw2_140 451 13.1 0.309 0.329 2.595 2.692 potential_pw2rs 110 12.3 0.005 0.006 2.630 2.649 acc_transpose_blocks 49320 15.4 0.209 0.214 2.555 2.610 mp_alltoall_d11v 2046 13.8 2.107 2.556 2.107 2.556 qs_energies_init_hamiltonians 11 5.9 0.034 0.059 2.519 2.532 fft3d_ps 1111 14.6 0.798 0.888 2.343 2.407 transfer_rs2pw 451 10.6 0.005 0.006 2.056 2.301 mp_waitany 14300 13.8 1.935 2.296 1.935 2.296 grid_collocate_task_list 110 9.6 2.155 2.266 2.155 2.266 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.926 1.948 make_images_data 4110 15.4 0.045 0.048 1.793 1.923 hybrid_alltoall_any 4261 16.3 0.084 0.484 1.551 1.829 cp_fm_cholesky_invert 11 10.9 1.816 1.820 1.816 1.820 qs_env_update_s_mstruct 11 6.9 0.001 0.009 1.129 1.814 transfer_pw2rs 451 13.1 0.006 0.007 1.783 1.798 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.698 1.720 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.884000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.181818, yerr=2.979267 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 597.331968E+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 2131205. 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 0.172 0.413 71.251 71.255 qs_mol_dyn_low 1 2.0 0.004 0.016 69.865 70.364 qs_forces 11 3.9 0.003 0.004 69.726 69.728 qs_energies 11 4.9 0.017 0.050 66.328 66.345 scf_env_do_scf 11 5.9 0.005 0.030 56.687 56.697 scf_env_do_scf_inner_loop 99 6.5 0.004 0.010 48.848 48.854 dbcsr_multiply_generic 2055 12.4 0.115 0.118 38.480 38.643 velocity_verlet 10 3.0 0.001 0.002 35.706 35.707 qs_scf_new_mos 99 7.5 0.001 0.001 33.057 33.187 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.057 33.187 multiply_cannon 2055 13.4 0.223 0.242 31.909 32.954 multiply_cannon_loop 2055 14.4 1.154 1.178 30.691 31.591 ot_scf_mini 99 9.5 0.007 0.033 31.390 31.509 ot_mini 99 10.5 0.002 0.007 18.312 18.453 multiply_cannon_multrec 24660 15.4 6.981 9.180 14.773 16.751 rebuild_ks_matrix 110 8.3 0.000 0.000 13.632 13.719 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.026 13.632 13.719 qs_ot_get_derivative 99 11.5 0.001 0.001 12.564 12.691 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.954 12.041 mp_waitall_1 176588 16.5 7.431 9.907 7.431 9.907 multiply_cannon_metrocomm3 24660 15.4 0.074 0.077 5.060 8.068 dbcsr_mm_accdrv_process 52282 16.1 6.165 7.013 7.620 7.969 init_scf_loop 11 6.9 0.021 0.070 7.801 7.808 multiply_cannon_sync_h2d 24660 15.4 6.352 7.457 6.352 7.457 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.433 7.167 apply_single 110 13.6 0.000 0.001 6.433 7.167 init_scf_run 11 5.9 0.000 0.001 7.128 7.129 scf_env_initial_rho_setup 11 6.9 0.010 0.019 7.128 7.129 qs_ot_get_p 110 10.4 0.003 0.011 6.628 6.790 sum_up_and_integrate 110 10.3 0.002 0.004 6.424 6.445 integrate_v_rspace 110 11.3 0.002 0.003 6.397 6.417 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.917 5.925 calculate_rho_elec 110 8.6 0.039 0.047 5.916 5.925 ot_diis_step 99 11.5 0.010 0.010 5.700 5.700 prepare_preconditioner 11 7.9 0.000 0.000 5.436 5.463 make_preconditioner 11 8.9 0.009 0.030 5.436 5.463 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.735 5.457 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.024 5.196 make_m2s 4110 13.4 0.056 0.060 4.167 4.598 qs_ot_p2m_diag 48 11.0 0.029 0.045 4.565 4.584 make_images 4110 14.4 0.405 0.467 4.055 4.480 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.101 4.102 pw_transfer 1331 11.6 0.066 0.073 3.589 3.735 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.482 3.632 calculate_dm_sparse 110 9.5 0.001 0.001 3.574 3.604 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.531 3.545 cp_fm_diag_elpa_base 48 14.0 3.485 3.509 3.529 3.542 calculate_first_density_matrix 1 7.0 0.001 0.002 3.509 3.521 wfi_extrapolate 11 7.9 0.001 0.001 3.468 3.468 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.359 3.361 density_rs2pw 110 9.6 0.004 0.004 3.157 3.336 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.269 3.330 grid_integrate_task_list 110 12.3 3.166 3.314 3.166 3.314 fft_wrap_pw1pw2_140 451 13.1 0.358 0.381 3.002 3.156 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.003 3.033 jit_kernel_multiply 12 16.5 1.091 2.961 1.091 2.961 fft3d_ps 1111 14.6 1.115 1.351 2.574 2.728 make_images_data 4110 15.4 0.049 0.053 2.272 2.710 hybrid_alltoall_any 4261 16.3 0.106 0.453 1.957 2.682 cp_fm_cholesky_invert 11 10.9 2.527 2.533 2.527 2.533 mp_sum_l 6594 12.7 1.819 2.348 1.819 2.348 potential_pw2rs 110 12.3 0.008 0.009 2.305 2.325 grid_collocate_task_list 110 9.6 2.182 2.295 2.182 2.295 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.141 2.151 acc_transpose_blocks 24660 15.4 0.115 0.119 1.981 2.032 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.983 1.986 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.954 1.973 mp_alltoall_d11v 2046 13.8 1.668 1.906 1.668 1.906 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.849 1.857 transfer_rs2pw 451 10.6 0.006 0.007 1.496 1.732 mp_allgather_i34 2055 14.4 0.527 1.537 0.527 1.537 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.791 1.522 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.388 1.490 mp_sum_d 3891 11.9 1.062 1.453 1.062 1.453 dbcsr_complete_redistribute 325 12.2 0.258 0.322 1.153 1.434 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.255000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=562.454545, yerr=8.172722 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 667.336704E+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 0.055 0.077 60.251 60.253 qs_mol_dyn_low 1 2.0 0.003 0.004 59.949 59.959 qs_forces 11 3.9 0.006 0.011 59.885 59.886 qs_energies 11 4.9 0.002 0.003 56.714 56.720 scf_env_do_scf 11 5.9 0.000 0.001 48.300 48.301 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.798 39.798 velocity_verlet 10 3.0 0.002 0.003 32.318 32.319 dbcsr_multiply_generic 2055 12.4 0.109 0.112 29.064 29.320 qs_scf_new_mos 99 7.5 0.001 0.001 25.304 25.410 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.303 25.409 ot_scf_mini 99 9.5 0.002 0.003 24.056 24.179 multiply_cannon 2055 13.4 0.211 0.218 22.718 23.830 multiply_cannon_loop 2055 14.4 0.814 0.836 21.576 22.628 ot_mini 99 10.5 0.001 0.001 13.931 14.054 rebuild_ks_matrix 110 8.3 0.000 0.000 12.040 12.190 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.040 12.190 multiply_cannon_multrec 16440 15.4 3.664 4.683 10.127 11.134 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.589 10.720 mp_waitall_1 139946 16.5 6.776 9.667 6.776 9.667 qs_ot_get_derivative 99 11.5 0.001 0.001 9.521 9.645 init_scf_loop 11 6.9 0.000 0.000 8.469 8.470 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.287 7.008 prepare_preconditioner 11 7.9 0.000 0.000 6.718 6.740 make_preconditioner 11 8.9 0.000 0.000 6.718 6.740 dbcsr_mm_accdrv_process 34862 16.1 5.660 5.996 6.306 6.458 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.050 6.412 sum_up_and_integrate 110 10.3 0.001 0.002 6.216 6.234 integrate_v_rspace 110 11.3 0.003 0.003 6.190 6.208 init_scf_run 11 5.9 0.000 0.001 5.959 5.959 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.959 5.959 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.675 5.687 calculate_rho_elec 110 8.6 0.059 0.059 5.675 5.686 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.077 5.577 apply_single 110 13.6 0.000 0.000 5.076 5.576 qs_ot_get_p 110 10.4 0.010 0.015 5.324 5.460 make_m2s 4110 13.4 0.049 0.051 4.127 4.500 make_images 4110 14.4 0.399 0.526 4.010 4.383 ot_diis_step 99 11.5 0.011 0.011 4.380 4.380 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.207 4.001 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.689 3.693 multiply_cannon_sync_h2d 16440 15.4 3.253 3.685 3.253 3.685 pw_transfer 1331 11.6 0.065 0.071 3.563 3.572 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.456 3.468 grid_integrate_task_list 110 12.3 3.210 3.402 3.210 3.402 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.322 3.322 density_rs2pw 110 9.6 0.004 0.004 2.920 3.159 fft_wrap_pw1pw2_140 451 13.1 0.459 0.469 3.003 3.016 wfi_extrapolate 11 7.9 0.001 0.001 2.938 2.938 calculate_first_density_matrix 1 7.0 0.000 0.000 2.933 2.933 hybrid_alltoall_any 4261 16.3 0.109 0.382 2.113 2.813 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.798 2.808 cp_fm_diag_elpa_base 48 14.0 2.733 2.764 2.797 2.807 make_images_data 4110 15.4 0.047 0.051 2.311 2.794 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.786 2.788 calculate_dm_sparse 110 9.5 0.001 0.001 2.687 2.721 cp_fm_cholesky_invert 11 10.9 2.586 2.591 2.586 2.591 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.439 2.501 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.453 2.497 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.873 2.407 fft3d_ps 1111 14.6 1.118 1.130 2.374 2.383 grid_collocate_task_list 110 9.6 2.223 2.368 2.223 2.368 mp_irecv_dv 48980 15.7 0.797 2.272 0.797 2.272 mp_sum_l 6594 12.7 1.594 2.249 1.594 2.249 potential_pw2rs 110 12.3 0.011 0.011 2.082 2.087 qs_energies_init_hamiltonians 11 5.9 0.015 0.021 2.025 2.029 mp_alltoall_d11v 2046 13.8 1.766 1.969 1.766 1.969 acc_transpose_blocks 16440 15.4 0.078 0.080 1.628 1.879 dbcsr_complete_redistribute 325 12.2 0.332 0.367 1.396 1.870 cp_fm_upper_to_full 70 14.2 1.416 1.786 1.416 1.786 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.641 1.660 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.624 1.636 cp_fm_cholesky_decompose 22 10.9 1.565 1.589 1.565 1.589 transfer_rs2pw 451 10.6 0.005 0.005 1.244 1.519 mp_allgather_i34 2055 14.4 0.456 1.513 0.456 1.513 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.352 1.468 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.975 1.427 mp_waitany 17072 13.8 1.133 1.423 1.133 1.423 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.267 1.273 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.253000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.818182, yerr=7.481106 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 725.651456E+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 0.008 0.028 66.567 66.568 qs_mol_dyn_low 1 2.0 0.003 0.004 66.278 66.300 qs_forces 11 3.9 0.003 0.003 66.047 66.048 qs_energies 11 4.9 0.033 0.072 62.657 62.662 scf_env_do_scf 11 5.9 0.000 0.001 53.751 53.754 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.030 42.030 velocity_verlet 10 3.0 0.001 0.002 37.076 37.085 dbcsr_multiply_generic 2055 12.4 0.138 0.198 30.955 31.135 qs_scf_new_mos 99 7.5 0.001 0.001 27.478 27.597 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.477 27.597 ot_scf_mini 99 9.5 0.002 0.003 25.793 25.884 multiply_cannon 2055 13.4 0.238 0.255 23.900 25.173 multiply_cannon_loop 2055 14.4 1.374 1.472 22.490 23.048 ot_mini 99 10.5 0.001 0.001 14.943 15.065 multiply_cannon_multrec 24660 15.4 4.138 6.934 13.267 14.471 rebuild_ks_matrix 110 8.3 0.000 0.000 12.146 12.260 qs_ks_build_kohn_sham_matrix 110 9.3 0.031 0.049 12.145 12.260 init_scf_loop 11 6.9 0.000 0.000 11.683 11.683 qs_ot_get_derivative 99 11.5 0.001 0.001 10.811 10.907 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.752 10.853 dbcsr_mm_accdrv_process 52304 16.0 8.037 9.341 8.972 9.955 prepare_preconditioner 11 7.9 0.000 0.000 9.752 9.785 make_preconditioner 11 8.9 0.000 0.000 9.752 9.785 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.000 9.493 sum_up_and_integrate 110 10.3 0.001 0.002 6.191 6.205 integrate_v_rspace 110 11.3 0.003 0.003 6.164 6.178 mp_waitall_1 121746 16.5 4.154 6.066 4.154 6.066 init_scf_run 11 5.9 0.000 0.001 6.005 6.005 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.005 6.005 qs_ot_get_p 110 10.4 0.003 0.004 5.732 5.878 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.803 5.816 calculate_rho_elec 110 8.6 0.077 0.081 5.802 5.815 make_m2s 4110 13.4 0.059 0.062 5.408 5.710 make_images 4110 14.4 0.572 0.697 5.267 5.566 cp_fm_upper_to_full 70 14.2 3.372 4.890 3.372 4.890 ot_diis_step 99 11.5 0.011 0.011 4.089 4.089 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.011 4.072 apply_single 110 13.6 0.000 0.000 4.011 4.072 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.878 3.893 dbcsr_complete_redistribute 325 12.2 0.432 0.497 2.659 3.793 pw_transfer 1331 11.6 0.065 0.072 3.728 3.761 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.633 3.682 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.622 3.658 grid_integrate_task_list 110 12.3 3.295 3.419 3.295 3.419 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.310 3.365 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.326 3.326 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.153 3.275 calculate_dm_sparse 110 9.5 0.001 0.001 3.131 3.167 fft_wrap_pw1pw2_140 451 13.1 0.532 0.545 3.127 3.163 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.397 3.124 density_rs2pw 110 9.6 0.004 0.004 2.935 3.073 hybrid_alltoall_any 4261 16.3 0.123 0.458 2.195 3.020 make_images_data 4110 15.4 0.049 0.054 2.644 2.989 wfi_extrapolate 11 7.9 0.001 0.001 2.967 2.967 calculate_first_density_matrix 1 7.0 0.000 0.000 2.944 2.946 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.921 2.923 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.743 2.849 mp_alltoall_i22 605 13.7 1.658 2.848 1.658 2.848 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.802 2.812 cp_fm_diag_elpa_base 48 14.0 2.653 2.715 2.800 2.810 acc_transpose_blocks 24660 15.4 0.111 0.113 2.528 2.734 cp_fm_cholesky_invert 11 10.9 2.591 2.600 2.591 2.600 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.503 2.548 multiply_cannon_sync_h2d 24660 15.4 2.395 2.522 2.395 2.522 fft3d_ps 1111 14.6 1.151 1.191 2.447 2.466 grid_collocate_task_list 110 9.6 2.264 2.424 2.264 2.424 qs_energies_init_hamiltonians 11 5.9 0.004 0.009 2.327 2.328 potential_pw2rs 110 12.3 0.012 0.013 2.004 2.009 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.781 1.823 mp_alltoall_d11v 2046 13.8 1.668 1.809 1.668 1.809 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.713 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.686 1.708 cp_fm_cholesky_decompose 22 10.9 1.638 1.690 1.638 1.690 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.634 1.646 mp_sum_l 6594 12.7 0.936 1.611 0.936 1.611 jit_kernel_multiply 8 15.9 0.592 1.611 0.592 1.611 mp_allgather_i34 2055 14.4 0.492 1.524 0.492 1.524 acc_transpose_blocks_sync 73980 16.4 1.359 1.514 1.359 1.514 multiply_cannon_metrocomm4 20550 15.4 0.060 0.063 0.848 1.492 mp_irecv_dv 62702 16.1 0.744 1.411 0.744 1.411 qs_env_update_s_mstruct 11 6.9 0.006 0.025 1.251 1.336 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.568000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.090909, yerr=6.761583 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 864.100352E+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 0.060 0.071 56.519 56.520 qs_mol_dyn_low 1 2.0 0.003 0.003 56.091 56.101 qs_forces 11 3.9 0.003 0.003 55.921 55.922 qs_energies 11 4.9 0.041 0.081 52.277 52.281 scf_env_do_scf 11 5.9 0.000 0.001 42.728 42.728 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 35.073 35.074 velocity_verlet 10 3.0 0.001 0.002 31.082 31.092 dbcsr_multiply_generic 2055 12.4 0.115 0.124 23.998 24.238 qs_scf_new_mos 99 7.5 0.001 0.001 20.526 20.599 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.526 20.599 multiply_cannon 2055 13.4 0.237 0.250 18.551 19.518 ot_scf_mini 99 9.5 0.002 0.002 19.287 19.339 multiply_cannon_loop 2055 14.4 0.604 0.625 17.322 17.732 rebuild_ks_matrix 110 8.3 0.000 0.000 11.636 11.714 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.635 11.714 ot_mini 99 10.5 0.001 0.001 10.708 10.762 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.356 10.424 multiply_cannon_multrec 8220 15.4 3.145 4.624 8.451 9.571 mp_waitall_1 103326 16.6 5.821 7.725 5.821 7.725 init_scf_loop 11 6.9 0.000 0.000 7.609 7.610 qs_ot_get_derivative 99 11.5 0.001 0.001 6.924 6.976 init_scf_run 11 5.9 0.000 0.001 6.308 6.308 scf_env_initial_rho_setup 11 6.9 0.006 0.015 6.308 6.308 sum_up_and_integrate 110 10.3 0.001 0.002 6.185 6.196 integrate_v_rspace 110 11.3 0.003 0.003 6.158 6.169 dbcsr_mm_accdrv_process 17442 15.9 3.815 4.765 5.166 6.111 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.001 6.018 calculate_rho_elec 110 8.6 0.112 0.113 6.000 6.018 prepare_preconditioner 11 7.9 0.000 0.000 5.935 5.945 make_preconditioner 11 8.9 0.000 0.000 5.935 5.945 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.523 5.598 qs_ot_get_p 110 10.4 0.001 0.002 4.660 4.726 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.124 4.724 make_m2s 4110 13.4 0.038 0.039 4.107 4.304 make_images 4110 14.4 0.644 0.706 3.976 4.169 pw_transfer 1331 11.6 0.066 0.071 4.056 4.070 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.948 3.965 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.815 3.883 apply_single 110 13.6 0.000 0.000 3.814 3.883 ot_diis_step 99 11.5 0.012 0.012 3.762 3.762 calculate_first_density_matrix 1 7.0 0.000 0.000 3.518 3.524 grid_integrate_task_list 110 12.3 3.389 3.453 3.389 3.453 fft_wrap_pw1pw2_140 451 13.1 0.720 0.739 3.434 3.452 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.308 3.313 calculate_dm_sparse 110 9.5 0.001 0.001 3.110 3.157 density_rs2pw 110 9.6 0.004 0.004 2.996 3.101 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.970 2.971 cp_fm_cholesky_invert 11 10.9 2.868 2.872 2.868 2.872 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.782 2.783 qs_energies_init_hamiltonians 11 5.9 0.003 0.007 2.711 2.711 wfi_extrapolate 11 7.9 0.001 0.001 2.690 2.690 hybrid_alltoall_any 4261 16.3 0.199 0.845 2.181 2.573 fft3d_ps 1111 14.6 1.291 1.302 2.491 2.504 multiply_cannon_sync_h2d 8220 15.4 2.357 2.493 2.357 2.493 grid_collocate_task_list 110 9.6 2.366 2.477 2.366 2.477 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.431 2.456 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.425 2.432 cp_fm_diag_elpa_base 48 14.0 2.371 2.392 2.423 2.431 make_images_data 4110 15.4 0.041 0.047 2.166 2.427 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.073 2.086 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.996 2.030 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.790 2.002 potential_pw2rs 110 12.3 0.015 0.015 1.995 1.999 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.891 1.925 mp_alltoall_d11v 2046 13.8 1.660 1.783 1.660 1.783 cp_fm_cholesky_decompose 22 10.9 1.658 1.670 1.658 1.670 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.519 1.638 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.605 1.615 dbcsr_complete_redistribute 325 12.2 0.554 0.571 1.366 1.444 mp_allgather_i34 2055 14.4 0.399 1.420 0.399 1.420 acc_transpose_blocks 8220 15.4 0.041 0.042 1.370 1.399 jit_kernel_multiply 6 15.3 1.035 1.319 1.035 1.319 qs_create_task_list 11 7.9 0.001 0.001 1.205 1.303 generate_qs_task_list 11 8.9 0.373 0.440 1.204 1.302 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.485 1.293 mp_irecv_dv 24056 15.7 0.457 1.252 0.457 1.252 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.717 1.247 transfer_rs2pw 451 10.6 0.005 0.005 1.114 1.243 mp_waitany 9240 13.8 1.048 1.182 1.048 1.182 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.149 1.174 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.520000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=810.636364, yerr=14.530674 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 1.374876E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.038 89.134 89.136 qs_mol_dyn_low 1 2.0 0.003 0.003 88.266 88.276 qs_forces 11 3.9 0.003 0.004 88.201 88.201 qs_energies 11 4.9 0.002 0.003 84.011 84.015 scf_env_do_scf 11 5.9 0.000 0.001 73.337 73.337 velocity_verlet 10 3.0 0.003 0.003 55.883 55.889 scf_env_do_scf_inner_loop 99 6.5 0.009 0.011 44.903 44.904 dbcsr_multiply_generic 2055 12.4 0.123 0.132 30.134 30.181 init_scf_loop 11 6.9 0.000 0.000 28.363 28.367 qs_scf_new_mos 99 7.5 0.001 0.001 26.938 26.968 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.937 26.967 prepare_preconditioner 11 7.9 0.000 0.000 26.018 26.027 make_preconditioner 11 8.9 0.000 0.000 26.018 26.027 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.347 25.489 ot_scf_mini 99 9.5 0.002 0.002 25.122 25.152 multiply_cannon 2055 13.4 0.326 0.345 22.812 23.433 multiply_cannon_loop 2055 14.4 0.824 0.844 21.048 21.649 cp_fm_upper_to_full 70 14.2 12.640 18.023 12.640 18.023 rebuild_ks_matrix 110 8.3 0.000 0.001 14.321 14.359 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.015 14.321 14.359 ot_mini 99 10.5 0.001 0.001 14.279 14.305 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.016 13.050 dbcsr_complete_redistribute 325 12.2 1.020 1.043 7.214 10.337 multiply_cannon_multrec 8220 15.4 4.046 4.221 9.918 10.054 qs_ot_get_derivative 99 11.5 0.001 0.001 9.613 9.644 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.227 9.351 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.656 8.755 mp_alltoall_i22 605 13.7 5.271 8.387 5.271 8.387 mp_waitall_1 84994 16.7 7.617 8.361 7.617 8.361 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.474 7.507 calculate_rho_elec 110 8.6 0.222 0.223 7.473 7.506 sum_up_and_integrate 110 10.3 0.002 0.002 6.926 6.944 integrate_v_rspace 110 11.3 0.003 0.004 6.898 6.916 init_scf_run 11 5.9 0.000 0.001 6.260 6.261 scf_env_initial_rho_setup 11 6.9 0.002 0.002 6.260 6.260 make_m2s 4110 13.4 0.043 0.044 5.467 5.945 dbcsr_mm_accdrv_process 11614 15.7 3.962 4.300 5.725 5.935 pw_transfer 1331 11.6 0.075 0.075 5.791 5.793 make_images 4110 14.4 0.876 0.922 5.277 5.755 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.674 5.677 qs_ot_get_p 110 10.4 0.002 0.002 5.513 5.543 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.957 5.414 apply_single 110 13.6 0.000 0.000 4.957 5.414 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.822 5.265 cp_fm_cholesky_invert 11 10.9 5.228 5.233 5.228 5.233 fft_wrap_pw1pw2_140 451 13.1 1.367 1.370 4.992 4.997 ot_diis_step 99 11.5 0.016 0.017 4.643 4.643 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.974 3.980 density_rs2pw 110 9.6 0.004 0.004 3.935 3.966 qs_energies_init_hamiltonians 11 5.9 0.049 0.056 3.808 3.809 grid_integrate_task_list 110 12.3 3.686 3.789 3.686 3.789 hybrid_alltoall_any 4261 16.3 0.265 0.564 2.975 3.708 calculate_dm_sparse 110 9.5 0.001 0.001 3.612 3.641 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.017 3.626 make_images_data 4110 15.4 0.046 0.049 2.967 3.567 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.457 3.458 fft3d_ps 1111 14.6 1.884 1.890 3.379 3.383 wfi_extrapolate 11 7.9 0.001 0.001 3.336 3.337 multiply_cannon_sync_h2d 8220 15.4 3.120 3.140 3.120 3.140 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.893 2.899 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.877 2.878 cp_fm_diag_elpa_base 48 14.0 2.344 2.534 2.876 2.876 calculate_first_density_matrix 1 7.0 0.000 0.000 2.806 2.807 grid_collocate_task_list 110 9.6 2.674 2.710 2.674 2.710 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.638 2.654 potential_pw2rs 110 12.3 0.021 0.021 2.417 2.422 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.381 2.396 qs_env_update_s_mstruct 11 6.9 0.018 0.019 2.269 2.330 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.107 2.208 mp_alltoall_d11v 2046 13.8 2.064 2.135 2.064 2.135 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.094 2.112 acc_transpose_blocks 8220 15.4 0.042 0.042 2.004 2.041 cp_fm_cholesky_decompose 22 10.9 1.966 1.992 1.966 1.992 qs_create_task_list 11 7.9 0.002 0.002 1.882 1.923 generate_qs_task_list 11 8.9 0.732 0.785 1.880 1.922 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.900 1.904 jit_kernel_multiply 10 15.3 1.567 1.876 1.567 1.876 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.136000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1247.727273, yerr=53.242312 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 632.635392E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955597216 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57505. MP_Allreduce 11129 795. MP_Sync 87 MP_Alltoall 2226 2264638. 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 0.036 0.101 212.630 212.635 qs_mol_dyn_low 1 2.0 0.013 0.077 211.450 211.530 qs_forces 11 3.9 0.005 0.006 211.229 211.234 qs_energies 11 4.9 0.013 0.071 205.620 205.646 scf_env_do_scf 11 5.9 0.001 0.027 186.368 186.377 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 165.393 165.404 dbcsr_multiply_generic 2507 12.6 0.178 0.184 128.255 129.201 qs_scf_new_mos 117 7.6 0.001 0.001 125.881 126.157 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.880 126.157 velocity_verlet 10 3.0 0.001 0.002 124.706 124.710 ot_scf_mini 117 9.6 0.003 0.004 119.097 119.334 multiply_cannon 2507 13.6 0.237 0.245 103.981 106.200 multiply_cannon_loop 2507 14.6 2.387 2.447 101.791 104.069 ot_mini 117 10.6 0.001 0.002 66.885 67.150 multiply_cannon_multrec 60168 15.6 32.021 34.875 42.662 44.811 qs_ot_get_derivative 117 11.6 0.001 0.001 41.793 42.035 rebuild_ks_matrix 128 8.3 0.001 0.001 33.857 34.307 qs_ks_build_kohn_sham_matrix 128 9.3 0.020 0.055 33.856 34.306 mp_waitall_1 267128 16.5 29.915 32.293 29.915 32.293 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.465 30.852 qs_ot_get_p 128 10.4 0.002 0.008 29.842 30.175 multiply_cannon_sync_h2d 60168 15.6 26.421 28.556 26.421 28.556 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.550 25.461 apply_single 128 13.6 0.001 0.001 24.550 25.460 ot_diis_step 117 11.6 0.007 0.008 24.816 24.818 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.180 23.259 init_scf_loop 11 6.9 0.009 0.075 20.896 20.925 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.192 20.194 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.943 20.189 multiply_cannon_metrocomm3 60168 15.6 0.121 0.127 16.609 19.147 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.199 17.233 cp_fm_diag_elpa_base 83 14.4 17.130 17.163 17.195 17.229 prepare_preconditioner 11 7.9 0.000 0.000 15.985 16.020 make_preconditioner 11 8.9 0.000 0.001 15.985 16.020 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.211 15.408 init_scf_run 11 5.9 0.000 0.001 14.561 14.562 scf_env_initial_rho_setup 11 6.9 0.002 0.006 14.561 14.562 make_m2s 5014 13.6 0.104 0.113 13.930 14.297 make_images 5014 14.6 0.399 0.417 13.746 14.129 sum_up_and_integrate 128 10.3 0.002 0.005 14.056 14.081 integrate_v_rspace 128 11.3 0.003 0.004 13.997 14.025 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.480 13.621 calculate_rho_elec 128 8.7 0.045 0.064 13.479 13.620 dbcsr_mm_accdrv_process 124484 16.2 4.673 4.812 10.208 11.294 mp_sum_l 7950 12.9 9.125 10.364 9.125 10.364 calculate_dm_sparse 128 9.5 0.001 0.001 9.398 9.471 wfi_extrapolate 11 7.9 0.001 0.001 9.199 9.199 cp_fm_cholesky_invert 11 10.9 9.107 9.115 9.107 9.115 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.341 8.478 multiply_cannon_metrocomm1 60168 15.6 0.097 0.101 6.781 8.378 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.178 8.259 density_rs2pw 128 9.7 0.006 0.006 7.092 7.919 pw_transfer 1547 11.6 0.073 0.090 7.711 7.901 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.509 7.695 make_images_data 5014 15.6 0.068 0.073 6.784 7.652 grid_integrate_task_list 128 12.3 7.017 7.449 7.017 7.449 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.379 7.390 hybrid_alltoall_any 5200 16.5 0.295 2.267 5.927 7.127 fft_wrap_pw1pw2_140 523 13.2 0.855 0.899 6.549 6.728 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.439 6.598 fft3d_ps 1291 14.7 2.199 2.848 5.518 5.875 mp_alltoall_d11v 2415 14.1 4.361 5.311 4.361 5.311 grid_collocate_task_list 128 9.7 4.874 5.308 4.874 5.308 calculate_first_density_matrix 1 7.0 0.001 0.007 4.888 4.898 mp_sum_d 4481 12.1 3.873 4.717 3.873 4.717 cp_fm_cholesky_decompose 22 10.9 4.692 4.705 4.692 4.705 potential_pw2rs 128 12.3 0.009 0.010 4.576 4.598 transfer_rs2pw 523 10.6 0.007 0.008 3.434 4.334 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=212.635000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.181818, yerr=6.205836 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 842.076160E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58227. MP_Allreduce 11081 960. MP_Sync 86 MP_Alltoall 1955 6647015. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.031 189.351 189.352 qs_mol_dyn_low 1 2.0 0.003 0.004 188.955 188.969 qs_forces 11 3.9 0.004 0.005 188.833 188.834 qs_energies 11 4.9 0.014 0.046 182.054 182.067 scf_env_do_scf 11 5.9 0.001 0.002 165.221 165.230 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.498 132.501 velocity_verlet 10 3.0 0.006 0.042 118.454 118.456 dbcsr_multiply_generic 2485 12.5 0.189 0.197 97.151 98.465 qs_scf_new_mos 116 7.6 0.001 0.001 94.128 94.657 qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.127 94.656 ot_scf_mini 116 9.6 0.004 0.004 89.335 89.977 multiply_cannon 2485 13.5 0.497 0.565 76.919 81.863 multiply_cannon_loop 2485 14.5 1.541 1.611 73.545 76.250 ot_mini 116 10.6 0.001 0.001 50.123 50.689 mp_waitall_1 212858 16.6 24.336 38.119 24.336 38.119 multiply_cannon_multrec 29820 15.5 20.693 26.225 31.316 37.081 rebuild_ks_matrix 127 8.3 0.001 0.001 32.164 32.828 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.022 32.163 32.827 init_scf_loop 11 6.9 0.000 0.000 32.624 32.625 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.869 29.490 multiply_cannon_metrocomm3 29820 15.5 0.099 0.107 15.881 29.097 qs_ot_get_derivative 116 11.6 0.001 0.002 28.081 28.715 prepare_preconditioner 11 7.9 0.000 0.000 28.324 28.387 make_preconditioner 11 8.9 0.000 0.000 28.324 28.387 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.005 27.539 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.121 23.334 apply_single 127 13.6 0.001 0.001 22.120 23.334 qs_ot_get_p 127 10.4 0.001 0.002 21.323 22.025 ot_diis_step 116 11.6 0.014 0.023 21.856 21.858 multiply_cannon_sync_h2d 29820 15.5 17.789 20.251 17.789 20.251 cp_fm_cholesky_invert 11 10.9 16.546 16.559 16.546 16.559 qs_ot_p2m_diag 82 11.4 0.186 0.214 16.422 16.457 make_m2s 4970 13.5 0.086 0.090 14.265 15.897 make_images 4970 14.5 1.153 1.349 14.051 15.669 cp_dbcsr_syevd 82 12.4 0.005 0.006 15.212 15.212 sum_up_and_integrate 127 10.3 0.002 0.004 13.984 14.020 integrate_v_rspace 127 11.3 0.003 0.004 13.924 13.965 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.385 13.424 calculate_rho_elec 127 8.7 0.086 0.103 13.385 13.424 cp_fm_diag_elpa 82 13.4 0.000 0.000 12.031 12.060 cp_fm_diag_elpa_base 82 14.4 11.779 11.873 12.024 12.049 init_scf_run 11 5.9 0.000 0.001 11.957 11.958 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.957 11.958 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.079 11.570 multiply_cannon_metrocomm4 27335 15.5 0.099 0.114 3.813 11.005 dbcsr_mm_accdrv_process 61726 16.2 5.383 6.204 10.085 10.661 mp_irecv_dv 68888 16.3 3.613 10.609 3.613 10.609 make_images_data 4970 15.5 0.067 0.076 8.425 10.366 hybrid_alltoall_any 5155 16.4 0.345 1.504 7.195 9.849 pw_transfer 1535 11.6 0.084 0.092 8.683 8.743 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.461 8.523 wfi_extrapolate 11 7.9 0.001 0.001 8.467 8.467 density_rs2pw 127 9.7 0.006 0.006 7.104 7.794 fft_wrap_pw1pw2_140 519 13.2 0.929 0.959 7.418 7.488 grid_integrate_task_list 127 12.3 7.100 7.463 7.100 7.463 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.296 7.006 cp_fm_cholesky_decompose 22 10.9 6.912 6.998 6.912 6.998 calculate_dm_sparse 127 9.5 0.001 0.001 6.460 6.623 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.361 6.370 mp_sum_l 7884 12.9 4.178 6.356 4.178 6.356 fft3d_ps 1281 14.7 2.805 2.993 6.033 6.118 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.384 5.581 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.400 5.494 mp_alltoall_d11v 2401 14.1 4.257 5.339 4.257 5.339 grid_collocate_task_list 127 9.7 4.970 5.302 4.970 5.302 mp_allgather_i34 2485 14.5 1.908 5.150 1.908 5.150 potential_pw2rs 127 12.3 0.015 0.018 4.542 4.560 mp_sum_d 4453 12.1 2.666 4.098 2.666 4.098 dbcsr_complete_redistribute 393 12.7 0.809 0.897 3.235 4.069 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.352000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=803.000000, yerr=2.374103 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+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 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 959.737856E+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 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58351. MP_Allreduce 11057 1000. 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 0.111 0.480 176.372 176.373 qs_mol_dyn_low 1 2.0 0.003 0.004 175.183 175.219 qs_forces 11 3.9 0.007 0.009 175.071 175.074 qs_energies 11 4.9 0.018 0.057 168.512 168.529 scf_env_do_scf 11 5.9 0.001 0.001 152.297 152.298 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.329 117.330 velocity_verlet 10 3.0 0.001 0.002 112.080 112.083 dbcsr_multiply_generic 2507 12.6 0.186 0.190 82.307 83.497 qs_scf_new_mos 117 7.6 0.001 0.001 80.407 80.745 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.407 80.744 ot_scf_mini 117 9.6 0.004 0.005 76.166 76.562 multiply_cannon 2507 13.6 0.510 0.535 62.848 67.300 multiply_cannon_loop 2507 14.6 1.124 1.186 59.595 62.447 ot_mini 117 10.6 0.001 0.001 42.684 43.075 init_scf_loop 11 6.9 0.003 0.019 34.870 34.871 mp_waitall_1 170520 16.6 24.343 34.022 24.343 34.022 prepare_preconditioner 11 7.9 0.000 0.000 30.844 30.892 make_preconditioner 11 8.9 0.000 0.002 30.844 30.892 rebuild_ks_matrix 128 8.3 0.001 0.001 30.145 30.734 qs_ks_build_kohn_sham_matrix 128 9.3 0.023 0.079 30.144 30.733 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.469 29.923 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.150 27.686 multiply_cannon_multrec 20056 15.6 13.212 16.442 22.709 25.842 multiply_cannon_metrocomm3 20056 15.6 0.062 0.066 15.118 25.173 qs_ot_get_derivative 117 11.6 0.001 0.002 23.152 23.534 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.621 20.609 apply_single 128 13.6 0.001 0.001 19.620 20.608 ot_diis_step 117 11.6 0.018 0.018 19.427 19.427 qs_ot_get_p 128 10.4 0.002 0.004 18.879 19.325 make_m2s 5014 13.6 0.078 0.082 14.396 15.894 make_images 5014 14.6 1.143 1.232 14.160 15.655 multiply_cannon_sync_h2d 20056 15.6 13.649 15.101 13.649 15.101 qs_ot_p2m_diag 83 11.4 0.265 0.273 14.613 14.620 cp_fm_cholesky_invert 11 10.9 14.357 14.365 14.357 14.365 sum_up_and_integrate 128 10.3 0.004 0.017 13.869 13.893 integrate_v_rspace 128 11.3 0.003 0.003 13.808 13.832 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.558 13.559 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.513 13.551 calculate_rho_elec 128 8.7 0.129 0.143 13.512 13.550 init_scf_run 11 5.9 0.000 0.001 11.004 11.005 scf_env_initial_rho_setup 11 6.9 0.003 0.021 11.004 11.004 make_images_data 5014 15.6 0.065 0.075 8.527 10.468 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.353 10.376 cp_fm_diag_elpa_base 83 14.4 9.945 10.087 10.350 10.373 hybrid_alltoall_any 5200 16.5 0.447 2.030 7.513 9.739 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.055 9.321 multiply_cannon_metrocomm4 17549 15.6 0.066 0.074 3.422 9.268 dbcsr_mm_accdrv_process 41502 16.2 5.690 6.159 8.949 9.150 mp_irecv_dv 50230 16.2 3.291 9.012 3.291 9.012 pw_transfer 1547 11.6 0.084 0.101 8.753 8.852 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 8.530 8.636 grid_integrate_task_list 128 12.3 7.316 7.719 7.316 7.719 fft_wrap_pw1pw2_140 523 13.2 1.068 1.104 7.586 7.701 wfi_extrapolate 11 7.9 0.001 0.001 7.411 7.411 cp_fm_cholesky_decompose 22 10.9 7.297 7.326 7.297 7.326 cp_fm_upper_to_full 105 14.8 5.739 7.316 5.739 7.316 density_rs2pw 128 9.7 0.006 0.006 6.872 7.299 dbcsr_complete_redistribute 395 12.7 1.200 1.327 4.716 6.463 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.940 5.944 fft3d_ps 1291 14.7 2.824 3.062 5.835 5.925 calculate_dm_sparse 128 9.5 0.001 0.001 5.830 5.912 grid_collocate_task_list 128 9.7 5.161 5.544 5.161 5.544 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.572 5.313 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.554 5.195 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.905 5.072 mp_alltoall_d11v 2415 14.1 4.225 4.784 4.225 4.784 mp_sum_l 7950 12.9 3.344 4.745 3.344 4.745 mp_allgather_i34 2507 14.6 1.751 4.708 1.751 4.708 potential_pw2rs 128 12.3 0.020 0.022 4.326 4.337 transfer_fm_to_dbcsr 11 9.9 0.019 0.023 2.357 4.085 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.911 3.941 mp_alltoall_i22 716 14.1 1.984 3.925 1.984 3.925 qs_energies_init_hamiltonians 11 5.9 0.008 0.023 3.831 3.834 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.509 3.562 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.373000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=896.363636, yerr=14.461691 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 4.353791E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.153917E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 58091. MP_Allreduce 11102 1082. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.035 190.049 190.049 qs_mol_dyn_low 1 2.0 0.003 0.007 189.455 189.468 qs_forces 11 3.9 0.004 0.005 189.349 189.355 qs_energies 11 4.9 0.002 0.003 182.266 182.275 scf_env_do_scf 11 5.9 0.001 0.001 164.398 164.407 velocity_verlet 10 3.0 0.001 0.002 124.589 124.592 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.450 117.451 dbcsr_multiply_generic 2507 12.6 0.197 0.202 81.725 82.461 qs_scf_new_mos 117 7.6 0.001 0.001 81.228 81.561 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.227 81.560 ot_scf_mini 117 9.6 0.003 0.003 76.658 77.009 multiply_cannon 2507 13.6 0.551 0.578 56.949 60.404 multiply_cannon_loop 2507 14.6 1.844 1.906 53.328 55.082 init_scf_loop 11 6.9 0.000 0.000 46.828 46.829 ot_mini 117 10.6 0.001 0.001 43.413 43.764 prepare_preconditioner 11 7.9 0.000 0.000 42.553 42.697 make_preconditioner 11 8.9 0.000 0.000 42.553 42.697 make_full_inverse_cholesky 11 9.9 0.013 0.023 36.137 41.028 multiply_cannon_multrec 30084 15.6 13.578 18.439 27.325 31.850 rebuild_ks_matrix 128 8.3 0.001 0.001 29.372 29.907 qs_ks_build_kohn_sham_matrix 128 9.3 0.138 0.345 29.372 29.906 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.525 27.025 mp_waitall_1 147882 16.7 17.197 26.857 17.197 26.857 qs_ot_get_derivative 117 11.6 0.001 0.002 23.836 24.195 make_m2s 5014 13.6 0.092 0.095 20.387 21.313 make_images 5014 14.6 1.945 2.279 20.079 21.003 qs_ot_get_p 128 10.4 0.018 0.047 19.501 19.890 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.978 19.529 apply_single 128 13.6 0.001 0.001 18.978 19.529 ot_diis_step 117 11.6 0.018 0.019 19.457 19.459 cp_fm_upper_to_full 105 14.8 11.715 17.215 11.715 17.215 cp_fm_cholesky_invert 11 10.9 16.034 16.043 16.034 16.043 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.235 15.289 multiply_cannon_metrocomm3 30084 15.6 0.049 0.053 6.367 15.107 sum_up_and_integrate 128 10.3 0.002 0.003 13.954 13.981 integrate_v_rspace 128 11.3 0.003 0.003 13.894 13.921 dbcsr_mm_accdrv_process 62264 16.2 8.955 10.101 13.312 13.844 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.838 13.839 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.718 13.770 calculate_rho_elec 128 8.7 0.170 0.185 13.717 13.769 dbcsr_complete_redistribute 395 12.7 1.503 1.646 9.152 12.989 make_images_data 5014 15.6 0.066 0.073 10.950 12.733 hybrid_alltoall_any 5200 16.5 0.531 2.196 9.736 12.171 init_scf_run 11 5.9 0.000 0.001 11.791 11.792 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.791 11.792 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.809 11.622 multiply_cannon_sync_h2d 30084 15.6 10.417 11.502 10.417 11.502 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.626 10.638 cp_fm_diag_elpa_base 83 14.4 9.640 9.943 10.620 10.634 transfer_fm_to_dbcsr 11 9.9 0.001 0.010 6.393 10.145 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.729 9.984 mp_alltoall_i22 716 14.1 5.682 9.608 5.682 9.608 pw_transfer 1547 11.6 0.085 0.103 9.156 9.231 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.931 9.013 fft_wrap_pw1pw2_140 523 13.2 1.248 1.287 7.965 8.057 grid_integrate_task_list 128 12.3 7.498 7.868 7.498 7.868 wfi_extrapolate 11 7.9 0.001 0.001 7.683 7.683 cp_fm_cholesky_decompose 22 10.9 7.503 7.597 7.503 7.597 density_rs2pw 128 9.7 0.005 0.006 6.819 7.315 multiply_cannon_metrocomm4 25070 15.6 0.080 0.090 2.823 6.687 calculate_dm_sparse 128 9.5 0.001 0.001 6.468 6.570 mp_irecv_dv 76098 16.2 2.670 6.411 2.670 6.411 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.082 6.146 fft3d_ps 1291 14.7 2.999 3.085 5.980 6.028 grid_collocate_task_list 128 9.7 5.276 5.669 5.276 5.669 mp_alltoall_d11v 2415 14.1 4.795 5.383 4.795 5.383 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.938 5.041 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.683 4.780 qs_energies_init_hamiltonians 11 5.9 0.025 0.041 4.567 4.568 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.221 4.289 potential_pw2rs 128 12.3 0.022 0.023 4.261 4.268 calculate_first_density_matrix 1 7.0 0.000 0.000 3.909 3.913 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.049000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1091.090909, yerr=16.659447 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1979979923456 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.250208E+12 0.0% 0.0% 100.0% flops max/rank 5.911194E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806645728 0.0% 0.0% 100.0% number of processed stacks 1979872 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.9 marketing flops 145.668111E+12 ------------------------------------------------------------------------------- # multiplications 2537 max memory usage/rank 1.546994E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243552 MPI messages size (bytes): total size 1.342209E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.510975E+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 115776 60699967488 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592540656 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9034 51. MP_Alltoall 9728 793747. MP_ISend 40548 2094453. MP_IRecv 40548 2093560. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4056 57443. MP_Allreduce 11217 1162. MP_Sync 87 MP_Alltoall 1724 18848040. 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 0.032 0.066 169.045 169.058 qs_mol_dyn_low 1 2.0 0.003 0.005 168.611 168.638 qs_forces 11 3.9 0.004 0.005 168.510 168.513 qs_energies 11 4.9 0.016 0.033 161.094 161.100 scf_env_do_scf 11 5.9 0.001 0.001 143.152 143.162 velocity_verlet 10 3.0 0.002 0.002 110.847 110.851 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 108.182 108.183 dbcsr_multiply_generic 2537 12.6 0.210 0.215 72.539 72.835 qs_scf_new_mos 118 7.6 0.001 0.001 70.928 71.016 qs_scf_loop_do_ot 118 8.6 0.001 0.001 70.927 71.015 ot_scf_mini 118 9.6 0.003 0.004 66.480 66.541 multiply_cannon 2537 13.6 0.568 0.615 53.936 57.315 multiply_cannon_loop 2537 14.6 0.814 0.849 50.938 51.534 ot_mini 118 10.6 0.001 0.001 37.390 37.444 init_scf_loop 11 6.9 0.000 0.000 34.821 34.822 mp_waitall_1 127260 16.7 24.576 31.063 24.576 31.063 prepare_preconditioner 11 7.9 0.000 0.000 30.982 31.015 make_preconditioner 11 8.9 0.000 0.000 30.982 31.015 rebuild_ks_matrix 129 8.3 0.001 0.001 29.342 29.439 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.341 29.439 make_full_inverse_cholesky 11 9.9 0.015 0.027 28.952 29.206 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.777 26.868 multiply_cannon_multrec 10148 15.6 10.459 15.075 18.558 22.010 qs_ot_get_derivative 118 11.6 0.002 0.002 20.385 20.449 multiply_cannon_metrocomm3 10148 15.6 0.025 0.026 12.536 19.928 cp_fm_cholesky_invert 11 10.9 17.646 17.651 17.646 17.651 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.043 17.121 apply_single 129 13.6 0.001 0.001 17.042 17.120 ot_diis_step 118 11.6 0.020 0.021 16.937 16.937 qs_ot_get_p 129 10.4 0.002 0.002 16.317 16.382 make_m2s 5074 13.6 0.065 0.069 14.756 15.685 make_images 5074 14.6 2.173 2.599 14.444 15.362 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.246 14.279 calculate_rho_elec 129 8.7 0.255 0.266 14.246 14.278 sum_up_and_integrate 129 10.3 0.002 0.002 14.203 14.252 integrate_v_rspace 129 11.3 0.004 0.004 14.142 14.193 qs_ot_p2m_diag 83 11.4 0.495 0.501 12.607 12.622 multiply_cannon_sync_h2d 10148 15.6 10.971 11.538 10.971 11.538 cp_dbcsr_syevd 83 12.4 0.005 0.006 11.451 11.452 init_scf_run 11 5.9 0.000 0.001 11.102 11.102 scf_env_initial_rho_setup 11 6.9 0.007 0.014 11.102 11.102 pw_transfer 1559 11.6 0.085 0.095 9.873 9.910 hybrid_alltoall_any 5260 16.5 0.850 3.817 8.346 9.871 make_images_data 5074 15.6 0.057 0.066 8.524 9.805 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 9.649 9.695 cp_fm_diag_elpa 83 13.4 0.000 0.000 8.610 8.623 cp_fm_diag_elpa_base 83 14.4 8.377 8.453 8.607 8.620 fft_wrap_pw1pw2_140 527 13.2 1.686 1.724 8.575 8.617 dbcsr_mm_accdrv_process 20966 16.2 3.538 4.896 7.746 8.512 grid_integrate_task_list 129 12.3 7.840 8.137 7.840 8.137 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.915 7.968 cp_fm_cholesky_decompose 22 10.9 7.730 7.851 7.730 7.851 multiply_cannon_metrocomm1 10148 15.6 0.030 0.031 4.325 7.573 density_rs2pw 129 9.7 0.005 0.005 6.931 7.295 wfi_extrapolate 11 7.9 0.001 0.001 7.294 7.295 calculate_dm_sparse 129 9.5 0.001 0.001 6.597 6.650 fft3d_ps 1301 14.7 3.162 3.274 6.075 6.113 grid_collocate_task_list 129 9.7 5.615 5.944 5.615 5.944 dbcsr_complete_redistribute 395 12.7 2.107 2.152 5.130 5.526 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.253 5.254 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.201 5.225 mp_alltoall_d11v 2423 14.1 4.424 4.999 4.424 4.999 mp_allgather_i34 2537 14.6 1.172 4.630 1.172 4.630 potential_pw2rs 129 12.3 0.026 0.027 4.338 4.345 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.095 4.146 multiply_cannon_metrocomm4 7611 15.6 0.026 0.028 1.739 4.011 mp_irecv_dv 29166 15.9 1.700 3.933 1.700 3.933 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.600 3.900 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.678 3.746 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.304 3.631 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.579 3.602 calculate_first_density_matrix 1 7.0 0.000 0.000 3.549 3.555 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.410 3.506 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.472 3.483 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.058000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1457.454545, yerr=25.017680 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 11.606412E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.185914E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3981 59437. MP_Allreduce 11030 1505. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.081 289.651 289.660 qs_mol_dyn_low 1 2.0 0.003 0.004 289.072 289.103 qs_forces 11 3.9 0.005 0.005 288.974 288.977 qs_energies 11 4.9 0.019 0.024 280.119 280.125 scf_env_do_scf 11 5.9 0.001 0.001 256.562 256.568 velocity_verlet 10 3.0 0.002 0.002 208.231 208.238 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 132.421 132.422 init_scf_loop 11 6.9 0.000 0.000 123.872 123.875 prepare_preconditioner 11 7.9 0.000 0.000 119.041 119.057 make_preconditioner 11 8.9 0.000 0.000 119.041 119.057 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.517 116.217 qs_scf_new_mos 116 7.6 0.001 0.001 88.293 88.349 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.292 88.348 ot_scf_mini 116 9.6 0.004 0.004 83.479 83.527 dbcsr_multiply_generic 2485 12.5 0.217 0.228 81.493 81.904 cp_fm_upper_to_full 104 14.8 52.492 76.027 52.492 76.027 multiply_cannon 2485 13.5 0.676 0.714 58.941 59.825 multiply_cannon_loop 2485 14.5 1.038 1.059 55.057 56.164 ot_mini 116 10.6 0.001 0.001 44.044 44.092 dbcsr_complete_redistribute 393 12.7 3.968 3.999 30.347 43.485 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.880 39.987 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.481 37.456 mp_alltoall_i22 712 14.1 22.244 35.500 22.244 35.500 rebuild_ks_matrix 127 8.3 0.001 0.001 34.235 34.273 qs_ks_build_kohn_sham_matrix 127 9.3 0.019 0.021 34.235 34.272 cp_fm_cholesky_invert 11 10.9 33.035 33.041 33.035 33.041 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.745 31.781 mp_waitall_1 102768 16.8 27.284 31.442 27.284 31.442 qs_ot_get_derivative 116 11.6 0.002 0.002 24.693 24.741 qs_ot_get_p 127 10.4 0.015 0.028 24.636 24.688 qs_ot_p2m_diag 82 11.4 0.868 0.874 20.707 20.736 multiply_cannon_metrocomm3 9940 15.5 0.025 0.025 18.781 19.928 ot_diis_step 116 11.6 0.022 0.023 19.322 19.322 make_m2s 4970 13.5 0.074 0.078 17.779 19.169 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.993 19.160 apply_single 127 13.6 0.001 0.001 18.992 19.160 cp_dbcsr_syevd 82 12.4 0.006 0.006 18.944 18.946 make_images 4970 14.5 3.035 3.230 17.300 18.690 multiply_cannon_multrec 9940 15.5 10.272 12.220 18.459 18.524 qs_rho_update_rho_low 127 7.7 0.001 0.001 17.070 17.080 calculate_rho_elec 127 8.7 0.474 0.475 17.070 17.080 sum_up_and_integrate 127 10.3 0.002 0.002 16.223 16.313 integrate_v_rspace 127 11.3 0.004 0.004 16.161 16.251 cp_fm_diag_elpa 82 13.4 0.000 0.000 15.844 15.844 cp_fm_diag_elpa_base 82 14.4 11.495 13.080 15.840 15.840 multiply_cannon_sync_h2d 9940 15.5 14.191 14.207 14.191 14.207 init_scf_run 11 5.9 0.000 0.001 13.053 13.054 scf_env_initial_rho_setup 11 6.9 0.059 0.073 13.052 13.054 pw_transfer 1535 11.6 0.094 0.095 12.959 12.966 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 12.723 12.727 hybrid_alltoall_any 5155 16.4 1.302 3.036 10.010 11.955 make_images_data 4970 15.5 0.064 0.070 9.814 11.816 fft_wrap_pw1pw2_140 519 13.2 3.180 3.222 11.327 11.340 dbcsr_mm_accdrv_process 20590 16.0 4.381 6.322 7.940 9.914 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.472 9.509 wfi_extrapolate 11 7.9 0.001 0.001 8.863 8.863 cp_fm_cholesky_decompose 22 10.9 8.782 8.796 8.782 8.796 grid_integrate_task_list 127 12.3 8.499 8.697 8.499 8.697 qs_energies_init_hamiltonians 11 5.9 0.072 0.142 8.337 8.338 density_rs2pw 127 9.7 0.005 0.005 8.199 8.246 fft3d_ps 1281 14.7 3.942 3.959 7.241 7.290 calculate_dm_sparse 127 9.5 0.001 0.001 7.034 7.090 mp_alltoall_d11v 2401 14.1 6.656 6.795 6.656 6.795 grid_collocate_task_list 127 9.7 6.368 6.439 6.368 6.439 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.284 6.321 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.081 6.147 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.660000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2889.818182, yerr=158.929841 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 1.260773E+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 31463979. 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 0.041 0.132 86.287 86.290 qs_energies 1 2.0 0.000 0.001 85.513 85.529 ls_scf 1 3.0 0.000 0.000 84.075 84.090 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.531 72.692 multiply_cannon 111 7.7 0.017 0.020 55.773 56.986 multiply_cannon_loop 111 8.7 0.229 0.242 52.422 53.928 ls_scf_main 1 4.0 0.000 0.000 52.316 52.318 density_matrix_trs4 2 5.0 0.002 0.003 46.793 46.859 ls_scf_init_scf 1 4.0 0.000 0.001 28.459 28.464 ls_scf_init_matrix_S 1 5.0 0.000 0.000 26.941 26.984 mp_waitall_1 11031 10.9 22.453 24.981 22.453 24.981 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 24.863 24.878 multiply_cannon_multrec 2664 9.7 8.147 9.030 15.514 17.355 multiply_cannon_sync_h2d 2664 9.7 13.499 15.693 13.499 15.693 make_m2s 222 7.7 0.009 0.011 13.087 13.531 make_images 222 8.7 0.099 0.109 13.065 13.511 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.625 12.021 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.529 8.833 make_images_data 222 9.7 0.004 0.005 7.629 8.175 dbcsr_mm_accdrv_process 4760 10.4 0.588 0.707 6.984 7.947 hybrid_alltoall_any 227 10.6 0.215 1.839 6.590 7.885 dbcsr_mm_accdrv_process_sort 4760 11.4 6.197 7.068 6.197 7.068 calculate_norms 4752 9.8 5.527 6.260 5.527 6.260 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.012 5.176 mp_sum_l 887 5.1 3.194 4.607 3.194 4.607 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.069 4.099 mp_irecv_dv 6231 10.9 2.051 4.061 2.051 4.061 make_images_sizes 222 9.7 0.000 0.000 0.705 3.862 mp_alltoall_i44 222 10.7 0.704 3.862 0.704 3.862 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.381 3.749 ls_scf_post 1 4.0 0.000 0.000 3.301 3.316 arnoldi_extremal 4 6.8 0.000 0.000 3.178 3.199 arnoldi_normal_ev 4 7.8 0.001 0.004 3.178 3.199 build_subspace 16 8.4 0.009 0.012 3.085 3.087 ls_scf_store_result 1 5.0 0.000 0.000 2.854 2.893 dbcsr_special_finalize 555 9.7 0.005 0.006 2.400 2.794 dbcsr_merge_single_wm 555 10.7 0.459 0.596 2.391 2.786 make_images_pack 222 9.7 2.207 2.619 2.209 2.620 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.312 2.554 dbcsr_sort_data 658 11.4 2.190 2.516 2.190 2.516 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.458 2.068 2.460 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.294 2.390 buffer_matrices_ensure_size 222 8.7 1.745 2.111 1.745 2.111 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.987 1.993 rebuild_ks_matrix 3 7.3 0.000 0.000 1.978 1.984 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.007 1.978 1.984 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.290000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1132.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 2.153759E+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 0.033 0.062 92.067 92.068 qs_energies 1 2.0 0.000 0.001 90.736 90.740 ls_scf 1 3.0 0.002 0.013 89.377 89.383 dbcsr_multiply_generic 111 6.7 0.020 0.054 74.644 74.919 multiply_cannon 111 7.7 0.027 0.037 52.861 57.816 ls_scf_main 1 4.0 0.000 0.002 54.766 54.774 multiply_cannon_loop 111 8.7 0.135 0.145 50.077 53.646 density_matrix_trs4 2 5.0 0.006 0.017 49.023 49.281 ls_scf_init_scf 1 4.0 0.001 0.007 30.926 30.936 mp_waitall_1 9105 10.9 20.763 30.236 20.763 30.236 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.613 29.726 multiply_cannon_multrec 1332 9.7 13.367 16.866 22.702 27.281 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.268 26.279 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.434 20.507 make_m2s 222 7.7 0.006 0.007 15.113 15.651 make_images 222 8.7 1.366 1.689 15.082 15.621 dbcsr_mm_accdrv_process 4041 10.4 0.378 0.687 8.933 10.481 hybrid_alltoall_any 227 10.6 0.543 2.544 8.800 10.367 dbcsr_mm_accdrv_process_sort 4041 11.4 8.384 9.936 8.384 9.936 make_images_data 222 9.7 0.004 0.005 8.759 9.718 mp_sum_l 887 5.1 5.199 7.969 5.199 7.969 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.217 7.767 mp_irecv_dv 3311 11.0 3.196 7.709 3.196 7.709 calculate_norms 2376 9.8 6.064 6.713 6.064 6.713 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.932 6.436 multiply_cannon_sync_h2d 1332 9.7 4.951 6.390 4.951 6.390 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.133 5.365 arnoldi_extremal 4 6.8 0.000 0.000 4.592 4.607 arnoldi_normal_ev 4 7.8 0.001 0.005 4.592 4.607 build_subspace 16 8.4 0.014 0.021 4.343 4.346 ls_scf_post 1 4.0 0.000 0.001 3.684 3.690 ls_scf_store_result 1 5.0 0.000 0.000 3.393 3.512 dbcsr_matrix_vector_mult 304 9.0 0.010 0.023 3.123 3.363 dbcsr_matrix_vector_mult_local 304 10.0 2.744 3.233 2.746 3.235 mp_allgather_i34 111 8.7 0.782 3.053 0.782 3.053 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.218 2.769 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.595 2.684 dbcsr_data_new 4174 10.1 2.108 2.398 2.108 2.398 make_images_pack 222 9.7 1.816 2.120 1.819 2.122 dbcsr_sort_data 436 11.2 1.835 2.057 1.835 2.057 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.939 1.952 rebuild_ks_matrix 3 7.3 0.000 0.000 1.927 1.940 qs_ks_build_kohn_sham_matrix 3 8.3 0.009 0.018 1.927 1.940 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.068000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1758.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 2.836709E+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 0.044 0.091 95.172 95.174 qs_energies 1 2.0 0.000 0.001 93.950 94.022 ls_scf 1 3.0 0.010 0.085 91.789 91.866 dbcsr_multiply_generic 111 6.7 0.026 0.098 75.542 75.930 ls_scf_main 1 4.0 0.005 0.068 56.610 56.619 multiply_cannon 111 7.7 0.030 0.068 52.166 56.597 multiply_cannon_loop 111 8.7 0.117 0.132 49.386 53.391 density_matrix_trs4 2 5.0 0.016 0.142 50.689 50.833 mp_waitall_1 7281 11.0 23.810 33.942 23.810 33.942 ls_scf_init_scf 1 4.0 0.001 0.006 31.132 31.167 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.720 29.828 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 27.194 27.210 multiply_cannon_multrec 888 9.7 12.668 15.273 21.227 24.420 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.359 23.374 make_m2s 222 7.7 0.007 0.011 16.657 17.422 make_images 222 8.7 1.584 1.851 16.618 17.381 make_images_data 222 9.7 0.004 0.005 9.678 10.804 hybrid_alltoall_any 227 10.6 0.642 2.951 9.178 10.468 dbcsr_mm_accdrv_process 3754 10.4 0.314 0.502 8.087 9.351 dbcsr_mm_accdrv_process_sort 3754 11.4 7.635 8.849 7.635 8.849 mp_sum_l 887 5.1 5.070 8.484 5.070 8.484 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.475 7.268 mp_irecv_dv 2335 11.1 2.459 7.215 2.459 7.215 multiply_cannon_sync_h2d 888 9.7 6.089 6.992 6.089 6.992 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.418 6.776 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.790 6.687 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.872 5.142 arnoldi_extremal 4 6.8 0.000 0.000 5.046 5.065 arnoldi_normal_ev 4 7.8 0.001 0.006 5.046 5.065 calculate_norms 1584 9.8 4.360 4.846 4.360 4.846 build_subspace 16 8.4 0.014 0.020 4.735 4.740 ls_scf_post 1 4.0 0.002 0.019 4.036 4.091 mp_allgather_i34 111 8.7 0.896 3.837 0.896 3.837 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.428 3.761 dbcsr_matrix_vector_mult_local 304 10.0 3.024 3.605 3.027 3.607 ls_scf_store_result 1 5.0 0.000 0.000 3.453 3.547 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.842 2.955 dbcsr_data_new 4116 9.9 2.110 2.478 2.110 2.478 make_images_sizes 222 9.7 0.000 0.000 1.142 2.255 mp_alltoall_i44 222 10.7 1.141 2.255 1.141 2.255 qs_energies_init_hamiltonians 1 3.0 0.158 0.165 2.152 2.153 dbcsr_sort_data 325 11.1 1.889 2.144 1.889 2.144 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.017 2.051 rebuild_ks_matrix 3 7.3 0.000 0.000 1.998 2.033 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.045 1.998 2.033 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.174000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2198.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 3.397403E+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 0.071 0.098 98.823 98.824 qs_energies 1 2.0 0.000 0.000 97.939 97.944 ls_scf 1 3.0 0.000 0.000 96.132 96.137 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.006 79.284 ls_scf_main 1 4.0 0.000 0.000 59.702 59.975 multiply_cannon 111 7.7 0.040 0.095 51.824 56.279 density_matrix_trs4 2 5.0 0.002 0.003 53.341 53.494 multiply_cannon_loop 111 8.7 0.151 0.170 46.859 50.418 ls_scf_init_scf 1 4.0 0.001 0.003 33.179 33.429 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.706 31.761 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.005 29.219 29.236 mp_waitall_1 6369 11.0 22.972 29.191 22.972 29.191 multiply_cannon_multrec 1332 9.7 14.143 17.046 22.006 24.670 make_m2s 222 7.7 0.006 0.008 21.216 22.578 make_images 222 8.7 3.143 3.621 21.166 22.530 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.363 17.792 make_images_data 222 9.7 0.004 0.004 11.780 13.259 hybrid_alltoall_any 227 10.6 0.799 3.809 11.176 12.902 dbcsr_mm_accdrv_process 3641 10.4 0.283 0.465 7.517 9.057 mp_sum_l 887 5.1 4.385 8.671 4.385 8.671 dbcsr_mm_accdrv_process_sort 3641 11.4 7.081 8.574 7.081 8.574 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.423 7.007 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.099 6.139 mp_irecv_dv 3229 10.9 2.074 6.088 2.074 6.088 multiply_cannon_sync_h2d 1332 9.7 5.452 6.065 5.452 6.065 arnoldi_extremal 4 6.8 0.000 0.000 5.243 5.261 arnoldi_normal_ev 4 7.8 0.002 0.005 5.242 5.260 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.665 5.244 build_subspace 16 8.4 0.014 0.021 4.904 4.916 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.562 4.753 calculate_norms 2376 9.8 4.187 4.534 4.187 4.534 mp_allgather_i34 111 8.7 2.085 4.330 2.085 4.330 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.608 3.932 dbcsr_matrix_vector_mult_local 304 10.0 3.202 3.740 3.205 3.742 dbcsr_sort_data 658 11.4 3.153 3.547 3.153 3.547 dbcsr_special_finalize 555 9.7 0.006 0.007 2.906 3.269 dbcsr_merge_single_wm 555 10.7 0.544 0.670 2.897 3.261 ls_scf_post 1 4.0 0.000 0.000 3.250 3.254 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.007 3.060 ls_scf_store_result 1 5.0 0.000 0.000 2.981 3.045 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.189 2.437 rebuild_ks_matrix 3 7.3 0.000 0.000 2.166 2.414 qs_ks_build_kohn_sham_matrix 3 8.3 0.273 0.521 2.166 2.414 dbcsr_data_release 10477 10.7 1.576 2.412 1.576 2.412 dbcsr_finalize 304 7.8 0.049 0.061 1.800 2.035 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.824000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2753.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 4.734636E+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 0.182 0.942 94.227 94.299 qs_energies 1 2.0 0.000 0.000 92.382 92.384 ls_scf 1 3.0 0.000 0.000 90.401 90.403 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.569 71.793 ls_scf_main 1 4.0 0.000 0.000 57.047 57.047 multiply_cannon 111 7.7 0.059 0.174 53.018 56.098 multiply_cannon_loop 111 8.7 0.091 0.106 50.350 51.773 density_matrix_trs4 2 5.0 0.002 0.003 50.128 50.192 ls_scf_init_scf 1 4.0 0.009 0.020 29.689 29.689 mp_waitall_1 5436 11.0 25.043 28.843 25.043 28.843 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.422 28.472 matrix_sqrt_Newton_Schulz 2 6.5 0.015 0.036 26.186 26.199 multiply_cannon_multrec 444 9.7 13.720 16.047 20.788 22.165 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.297 15.870 make_m2s 222 7.7 0.005 0.005 13.821 14.797 make_images 222 8.7 2.038 2.476 13.753 14.729 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.015 14.240 hybrid_alltoall_any 227 10.6 0.802 3.832 8.313 10.050 make_images_data 222 9.7 0.003 0.004 8.548 9.905 multiply_cannon_sync_h2d 444 9.7 6.768 8.205 6.768 8.205 dbcsr_mm_accdrv_process 3003 10.4 0.363 0.403 6.750 7.858 dbcsr_mm_accdrv_process_sort 3003 11.4 6.387 7.454 6.387 7.454 arnoldi_extremal 4 6.8 0.000 0.000 5.895 5.905 arnoldi_normal_ev 4 7.8 0.017 0.045 5.895 5.905 build_subspace 16 8.4 0.015 0.020 5.463 5.474 mp_sum_l 887 5.1 3.235 4.672 3.235 4.672 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.474 4.661 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.187 4.384 dbcsr_matrix_vector_mult_local 304 10.0 3.713 4.181 3.715 4.183 mp_allgather_i34 111 8.7 1.244 3.950 1.244 3.950 calculate_norms 792 9.8 3.613 3.743 3.613 3.743 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.516 3.707 ls_scf_post 1 4.0 0.000 0.000 3.665 3.667 mp_irecv_dv 1241 11.2 1.503 3.663 1.503 3.663 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.496 3.538 make_images_sizes 222 9.7 0.000 0.000 0.864 3.361 mp_alltoall_i44 222 10.7 0.864 3.361 0.864 3.361 ls_scf_store_result 1 5.0 0.000 0.000 3.189 3.221 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.940 3.213 dbcsr_finalize 304 7.8 0.062 0.077 2.204 2.319 dbcsr_data_new 4608 9.7 1.827 2.298 1.827 2.298 dbcsr_merge_all 275 8.9 0.482 0.533 2.062 2.151 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.025 2.026 rebuild_ks_matrix 3 7.3 0.000 0.000 1.993 1.994 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.993 1.994 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.965 1.965 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=94.299000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3748.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 8.883360E+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 0.128 0.160 106.607 106.608 qs_energies 1 2.0 0.000 0.000 104.646 104.678 ls_scf 1 3.0 0.000 0.000 101.087 101.096 dbcsr_multiply_generic 111 6.7 0.024 0.027 74.734 74.878 ls_scf_main 1 4.0 0.000 0.000 63.695 63.695 density_matrix_trs4 2 5.0 0.002 0.003 54.693 54.749 multiply_cannon 111 7.7 0.159 0.231 48.518 50.898 multiply_cannon_loop 111 8.7 0.097 0.098 45.385 45.971 ls_scf_init_scf 1 4.0 0.000 0.000 33.614 33.615 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.052 32.073 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.346 29.350 mp_waitall_1 4527 11.1 21.806 25.806 21.806 25.806 make_m2s 222 7.7 0.005 0.005 22.632 23.835 make_images 222 8.7 3.572 3.867 22.525 23.726 multiply_cannon_multrec 444 9.7 17.872 18.477 22.487 23.115 hybrid_alltoall_any 227 10.6 1.653 3.607 12.822 15.590 make_images_data 222 9.7 0.004 0.004 13.031 15.285 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.186 10.331 multiply_cannon_sync_h2d 444 9.7 8.787 8.828 8.787 8.828 arnoldi_extremal 4 6.8 0.000 0.000 7.381 7.392 arnoldi_normal_ev 4 7.8 0.003 0.009 7.381 7.391 build_subspace 16 8.4 0.026 0.036 6.831 6.841 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.456 5.625 dbcsr_matrix_vector_mult_local 304 10.0 5.064 5.370 5.067 5.372 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.149 5.243 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.832 5.089 dbcsr_mm_accdrv_process 1814 10.4 0.263 0.350 4.439 4.565 dbcsr_mm_accdrv_process_sort 1814 11.4 4.108 4.236 4.108 4.236 mp_allgather_i34 111 8.7 1.246 3.974 1.246 3.974 ls_scf_post 1 4.0 0.000 0.000 3.778 3.788 qs_energies_init_hamiltonians 1 3.0 0.506 0.542 3.527 3.557 make_images_sizes 222 9.7 0.000 0.000 1.467 3.546 mp_alltoall_i44 222 10.7 1.467 3.546 1.467 3.546 ls_scf_store_result 1 5.0 0.000 0.000 3.497 3.534 calculate_norms 792 9.8 3.233 3.279 3.233 3.279 dbcsr_finalize 304 7.8 0.082 0.089 3.075 3.167 dbcsr_merge_all 275 8.9 0.885 0.913 2.861 2.944 dbcsr_complete_redistribute 5 7.6 1.428 1.465 2.725 2.843 matrix_ls_to_qs 2 6.0 0.000 0.000 2.384 2.503 dbcsr_sort_data 325 11.1 2.443 2.501 2.443 2.501 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.455 2.456 rebuild_ks_matrix 3 7.3 0.000 0.000 2.385 2.387 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.385 2.387 dbcsr_new_transposed 4 7.5 0.241 0.252 2.283 2.296 dbcsr_data_new 6591 9.6 1.843 2.270 1.843 2.270 dbcsr_frobenius_norm 74 6.6 2.057 2.136 2.200 2.239 dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.205 dbcsr_add_anytype 103 7.2 0.858 0.890 2.126 2.204 dbcsr_data_release 12724 10.6 1.979 2.179 1.979 2.179 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.608000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6958.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/38b08aabf6ade4dc6a42087a07392c4ec340bcd8_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 594.165760E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.211 0.369 229.611 229.613 qs_mol_dyn_low 1 2.0 0.006 0.055 227.406 227.458 qs_forces 5 3.8 0.007 0.066 227.230 227.239 qs_energies 5 4.8 0.075 0.709 224.066 224.181 scf_env_do_scf 5 5.8 0.003 0.027 208.416 208.474 scf_env_do_scf_inner_loop 105 6.6 0.012 0.055 181.220 181.242 qs_scf_new_mos 105 7.6 0.000 0.001 141.422 141.633 qs_scf_loop_do_ot 105 8.6 0.001 0.001 141.422 141.633 dbcsr_multiply_generic 1445 12.2 0.129 0.137 132.862 133.379 ot_scf_mini 105 9.6 0.005 0.080 131.564 131.684 multiply_cannon 1445 13.2 0.274 0.283 113.491 115.552 multiply_cannon_loop 1445 14.2 2.819 2.962 111.789 113.026 velocity_verlet 4 3.0 0.003 0.014 105.470 105.473 ot_mini 105 10.6 0.001 0.015 60.109 60.222 multiply_cannon_multrec 69360 15.2 29.728 34.588 39.744 44.478 qs_ot_get_p 112 10.4 0.001 0.005 41.792 42.039 mp_waitall_1 488190 16.1 34.461 40.963 34.461 40.963 qs_ot_get_derivative 55 11.6 0.001 0.001 38.346 38.485 multiply_cannon_sync_h2d 69360 15.2 29.245 33.626 29.245 33.626 multiply_cannon_metrocomm3 69360 15.2 0.203 0.213 25.353 32.076 qs_ot_p2m_diag 40 11.0 0.049 0.261 30.899 31.025 rebuild_ks_matrix 110 8.4 0.000 0.000 29.100 29.279 qs_ks_build_kohn_sham_matrix 110 9.4 0.019 0.068 29.100 29.279 cp_dbcsr_syevd 40 12.0 0.002 0.002 27.556 27.560 init_scf_loop 7 6.6 0.004 0.050 27.159 27.218 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.663 26.827 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.070 23.337 apply_single 62 13.6 0.000 0.000 23.070 23.337 cp_fm_syevd 40 13.0 0.000 0.001 22.391 22.522 prepare_preconditioner 7 7.6 0.000 0.000 21.617 21.642 make_preconditioner 7 8.6 0.000 0.002 21.617 21.642 ot_new_cg_direction 55 11.6 0.001 0.003 21.077 21.077 cp_fm_redistribute_end 40 14.0 8.840 17.635 8.845 17.637 cp_fm_syevd_base 40 14.0 8.784 17.582 8.784 17.582 qs_rho_update_rho_low 110 7.6 0.001 0.002 16.599 17.054 calculate_rho_elec 110 8.6 0.030 0.032 16.598 17.054 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.576 14.716 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.460 14.522 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.709 13.821 mp_sum_l 4764 12.2 12.337 13.144 12.337 13.144 init_scf_run 5 5.8 0.000 0.002 12.637 12.638 scf_env_initial_rho_setup 5 6.8 0.004 0.031 12.637 12.638 pw_transfer 1645 12.4 0.080 0.102 11.848 12.120 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.709 11.985 calculate_dm_sparse 110 9.5 0.000 0.001 11.571 11.767 density_rs2pw 110 9.6 0.005 0.006 10.858 11.229 dbcsr_mm_accdrv_process 154766 15.8 6.209 6.379 9.883 10.772 fft_wrap_pw1pw2_240 915 15.0 0.825 0.931 10.375 10.624 qs_vxc_create 110 10.4 0.003 0.009 10.539 10.585 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.475 10.560 cp_fm_cholesky_invert 7 10.6 10.093 10.102 10.093 10.102 check_diag 80 13.5 8.686 8.936 9.530 9.660 fft3d_pb 915 16.0 2.392 2.683 8.580 8.870 sum_up_and_integrate 60 10.3 0.001 0.010 8.509 8.532 integrate_v_rspace 60 11.3 0.001 0.002 8.492 8.515 transfer_rs2pw 445 10.6 0.007 0.008 7.666 8.036 cp_dbcsr_sm_fm_multiply 15 9.3 0.003 0.052 7.948 8.014 calculate_first_density_matrix 1 7.0 0.050 0.433 7.852 7.876 xc_rho_set_and_dset_create 110 12.4 0.077 0.116 7.345 7.646 acc_transpose_blocks 69360 15.2 0.357 0.376 7.015 7.506 make_m2s 2890 13.2 0.078 0.089 6.563 7.130 xc_vxc_pw_create 60 11.3 0.040 0.065 7.069 7.115 make_images 2890 14.2 0.239 0.259 6.455 7.023 multiply_cannon_metrocomm1 69360 15.2 0.099 0.104 4.495 6.982 make_full_single_inverse 7 9.6 0.004 0.025 6.879 6.905 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.712 6.768 xc_pw_derive 510 13.4 0.005 0.007 6.277 6.379 mp_alltoall_z22v 2340 17.7 5.605 5.892 5.605 5.892 mp_waitany 7680 13.5 4.518 5.020 4.518 5.020 multiply_cannon_metrocomm4 67915 15.2 0.189 0.207 2.024 4.849 potential_pw2rs 60 12.3 0.002 0.003 4.750 4.785 acc_transpose_blocks_kernels 69360 16.2 0.860 0.904 4.248 4.667 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=229.613000, 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: 38b08aabf6ade4dc6a42087a07392c4ec340bcd8 Summary: empty Status: OK