=== 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: c17f64ee903975497a1c6c096a904aa8b2310d59 ################# 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 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (12.01.2023) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/01 job id: 44562181 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/02 job id: 44562182 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/03 job id: 44562183 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/04 job id: 44562186 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/05 job id: 44562187 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/06 job id: 44562188 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/07 job id: 44562190 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/08 job id: 44562191 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/09 job id: 44562192 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/10 job id: 44562193 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/11 job id: 44562194 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/12 job id: 44562195 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/13 job id: 44562196 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/14 job id: 44562197 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/15 job id: 44562198 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/16 job id: 44562199 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/17 job id: 44562200 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/18 job id: 44562202 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/19 job id: 44562204 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/20 job id: 44562205 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/21 job id: 44562209 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/22 job id: 44562212 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/23 job id: 44562214 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/24 job id: 44562215 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/25 job id: 44562216 --- 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/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/26 job id: 44562217 --- 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 ~~~~~~~ === 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]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. 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 0.054 0.066 137.142 137.143 farming_run 1 2.0 135.787 135.788 137.080 137.090 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.459618E+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 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 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 0.011 0.027 116.501 116.502 qs_energies 1 2.0 0.000 0.000 115.999 116.001 mp2_main 1 3.0 0.000 0.000 113.943 113.945 mp2_gpw_main 1 4.0 0.032 0.038 113.017 113.019 mp2_ri_gpw_compute_in 1 5.0 0.204 0.205 93.804 94.330 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.479 56.007 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 41.793 47.255 get_2c_integrals 1 6.0 0.000 0.003 37.412 38.120 integrate_v_rspace 273 8.0 0.433 0.448 25.157 30.346 pw_transfer 6555 10.6 0.375 0.398 27.423 27.947 grid_integrate_task_list 273 9.0 20.968 26.648 20.968 26.648 fft_wrap_pw1pw2 5465 11.4 0.045 0.049 26.087 26.634 fft_wrap_pw1pw2_100 2178 12.4 1.185 1.365 23.594 24.148 compute_2c_integrals 1 7.0 0.015 0.015 19.668 19.668 rpa_ri_compute_en 1 5.0 0.026 0.041 19.094 19.359 compute_2c_integrals_loop_lm 1 8.0 0.021 0.022 18.904 19.337 mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.430 18.883 19.316 cp_fm_cholesky_decompose 12 8.2 17.751 18.480 17.751 18.480 cholesky_decomp 1 7.0 0.000 0.000 16.592 17.326 fft3d_s 5443 13.4 16.156 16.637 16.178 16.659 ao_to_mo_and_store_B_mult_1 272 7.0 10.860 15.606 10.860 15.606 calculate_wavefunction 272 8.0 5.430 5.586 12.559 13.168 rpa_num_int 1 6.0 0.002 0.027 10.713 10.713 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.566 10.641 calc_mat_Q 8 8.0 0.000 0.000 9.356 9.480 contract_S_to_Q 8 9.0 0.000 0.000 8.780 8.937 calc_potential_gpw 544 9.5 0.005 0.006 8.248 8.605 parallel_gemm_fm 14 9.1 0.000 0.000 8.368 8.545 parallel_gemm_fm_cosma 14 10.1 8.368 8.545 8.368 8.545 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.214 8.489 potential_pw2rs 545 10.0 0.106 0.109 7.699 8.343 collocate_single_gaussian 272 10.0 0.039 0.041 7.465 7.739 create_integ_mat 1 6.0 0.022 0.027 7.720 7.720 array2fm 1 7.0 0.000 0.000 6.770 7.151 pw_scatter_s 2720 13.7 4.436 4.645 4.436 4.645 pw_gather_s 2722 13.2 3.887 4.249 3.887 4.249 array2fm_buffer_send 1 8.0 2.987 3.129 2.987 3.129 pw_poisson_solve 545 10.5 1.119 1.179 2.161 2.361 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.016718, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. 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 0.030 0.038 405.251 405.252 farming_run 1 2.0 403.379 403.391 405.204 405.209 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.224819E+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 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 2368424. 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 0.015 0.046 213.466 213.466 qs_energies 1 2.0 0.000 0.000 213.027 213.046 scf_env_do_scf 1 3.0 0.000 0.000 107.510 107.510 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.583 106.593 rebuild_ks_matrix 4 6.0 0.000 0.000 106.437 106.444 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.065 106.436 106.444 hfx_ks_matrix 4 8.0 0.001 0.001 106.031 106.035 integrate_four_center 4 9.0 0.145 0.455 106.031 106.034 mp2_main 1 3.0 0.003 0.027 105.226 105.246 mp2_gpw_main 1 4.0 0.071 0.330 104.275 104.289 integrate_four_center_main 4 10.0 0.084 0.476 96.750 100.651 integrate_four_center_bin 264 11.0 96.666 100.633 96.666 100.633 init_scf_loop 1 4.0 0.000 0.000 92.954 92.954 mp2_ri_gpw_compute_in 1 5.0 0.085 0.148 75.746 76.892 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.004 54.828 55.976 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.165 42.519 47.467 integrate_v_rspace 95 8.0 0.396 0.562 28.891 33.661 pw_transfer 2240 10.6 0.145 0.161 29.875 30.226 mp2_ri_gpw_compute_en 1 5.0 0.114 0.437 28.175 30.107 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.909 29.281 grid_integrate_task_list 95 9.0 24.163 29.121 24.163 29.121 ao_to_mo_and_store_B_mult_1 91 7.0 10.553 29.010 10.553 29.010 fft_wrap_pw1pw2_100 730 12.4 1.243 1.375 26.603 27.040 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 2.045 25.896 25.908 get_2c_integrals 1 6.0 0.006 0.049 20.791 20.866 compute_2c_integrals 1 7.0 0.009 0.024 19.767 19.808 compute_2c_integrals_loop_lm 1 8.0 0.018 0.053 18.770 19.323 mp2_eri_2c_integrate_gpw 1 9.0 1.773 1.984 18.752 19.270 fft3d_s 1823 13.4 18.421 18.847 18.435 18.860 scf_env_do_scf_inner_loop 4 4.0 0.003 0.149 14.553 14.553 calculate_wavefunction 91 8.0 2.025 2.062 9.754 10.024 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.588 8.917 9.948 mp2_ri_gpw_compute_en_comm 22 7.0 0.495 0.515 8.743 9.449 local_gemm 172 8.0 8.359 9.397 8.359 9.397 potential_pw2rs 186 10.0 0.033 0.034 8.604 9.080 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.002 8.164 8.497 calc_potential_gpw 182 9.5 0.002 0.002 7.890 8.195 collocate_single_gaussian 91 10.0 0.019 0.079 7.822 8.120 mp_sendrecv_dm3 2068 8.0 6.784 7.487 6.784 7.487 mp_sync 38 10.4 3.955 6.770 3.955 6.770 mp2_ri_gpw_compute_en_ener 172 7.0 6.349 6.436 6.349 6.436 pw_gather_s 912 13.2 4.896 5.224 4.896 5.224 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=104.258629, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.747264E+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 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 589622. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.040 53.738 53.739 qs_mol_dyn_low 1 2.0 0.003 0.004 53.230 53.238 qs_forces 11 3.9 0.006 0.013 53.170 53.171 qs_energies 11 4.9 0.001 0.002 51.650 51.666 scf_env_do_scf 11 5.9 0.000 0.001 45.442 45.442 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.320 43.320 dbcsr_multiply_generic 2286 12.5 0.095 0.098 34.447 35.032 qs_scf_new_mos 108 7.5 0.000 0.001 33.126 33.430 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.126 33.430 ot_scf_mini 108 9.5 0.002 0.002 31.441 31.657 multiply_cannon 2286 13.5 0.180 0.187 26.527 28.354 multiply_cannon_loop 2286 14.5 1.489 1.558 25.846 27.674 velocity_verlet 10 3.0 0.001 0.001 26.589 26.590 ot_mini 108 10.5 0.001 0.001 20.086 20.340 qs_ot_get_derivative 108 11.5 0.001 0.001 17.064 17.268 mp_waitall_1 245248 16.5 9.086 15.472 9.086 15.472 multiply_cannon_metrocomm3 54864 15.5 0.068 0.074 6.398 13.830 multiply_cannon_multrec 54864 15.5 4.164 6.382 7.683 11.151 rebuild_ks_matrix 119 8.3 0.000 0.000 7.978 8.155 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.035 7.978 8.154 mp_sum_l 7207 12.9 5.973 7.716 5.973 7.716 multiply_cannon_sync_h2d 54864 15.5 5.823 7.481 5.823 7.481 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.018 7.177 qs_ot_get_p 119 10.4 0.001 0.001 6.691 7.030 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.912 6.322 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.758 5.877 init_scf_run 11 5.9 0.000 0.001 4.920 4.920 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.920 4.920 dbcsr_mm_accdrv_process 76910 16.1 1.199 1.866 3.442 4.790 sum_up_and_integrate 119 10.3 0.012 0.015 4.548 4.554 integrate_v_rspace 119 11.3 0.002 0.002 4.536 4.543 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.240 4.345 calculate_rho_elec 119 8.7 0.011 0.017 4.240 4.344 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 2.018 3.849 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.695 3.756 calculate_dm_sparse 119 9.5 0.000 0.000 3.105 3.229 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.863 3.103 apply_single 119 13.6 0.000 0.000 2.863 3.102 rs_pw_transfer 974 11.9 0.011 0.012 2.787 2.892 jit_kernel_multiply 13 15.8 2.181 2.868 2.181 2.868 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.839 2.840 ot_diis_step 108 11.5 0.006 0.006 2.730 2.730 calculate_first_density_matrix 1 7.0 0.001 0.001 2.702 2.718 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.641 2.642 cp_fm_redistribute_end 50 14.0 2.405 2.620 2.410 2.622 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.520 2.602 cp_fm_diag_elpa_base 50 14.0 0.210 2.536 0.211 2.545 density_rs2pw 119 9.7 0.004 0.004 2.253 2.382 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.327 2.329 acc_transpose_blocks 54864 15.5 0.234 0.253 1.740 2.219 grid_integrate_task_list 119 12.3 2.022 2.151 2.022 2.151 wfi_extrapolate 11 7.9 0.001 0.001 2.145 2.145 init_scf_loop 11 6.9 0.000 0.000 2.104 2.104 mp_sum_d 4129 12.0 1.419 2.103 1.419 2.103 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.018 2.066 pw_transfer 1439 11.6 0.053 0.059 1.836 1.915 potential_pw2rs 119 12.3 0.004 0.004 1.889 1.903 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.760 1.842 make_m2s 4572 13.5 0.053 0.056 1.630 1.675 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.588 1.619 fft3d_ps 1201 14.6 0.372 0.475 1.530 1.604 make_images 4572 14.5 0.132 0.138 1.548 1.592 mp_waitany 12084 13.8 1.295 1.503 1.295 1.503 mp_alltoall_d11v 2130 13.8 1.297 1.486 1.297 1.486 fft_wrap_pw1pw2_140 487 13.2 0.083 0.096 1.353 1.434 grid_collocate_task_list 119 9.7 1.286 1.374 1.286 1.374 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.782 1.180 acc_transpose_blocks_kernels 54864 16.5 0.254 0.386 0.742 1.102 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.739000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.272727, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 487.940096E+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 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1030216. 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 0.042 0.097 40.591 40.617 qs_mol_dyn_low 1 2.0 0.003 0.003 39.193 40.318 qs_forces 11 3.9 0.002 0.002 39.071 39.071 qs_energies 11 4.9 0.001 0.001 37.386 37.389 scf_env_do_scf 11 5.9 0.000 0.001 31.937 31.937 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.417 29.417 dbcsr_multiply_generic 2286 12.5 0.100 0.103 21.727 22.124 qs_scf_new_mos 108 7.5 0.001 0.001 20.070 20.320 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.070 20.319 ot_scf_mini 108 9.5 0.002 0.003 19.178 19.351 velocity_verlet 10 3.0 0.001 0.001 18.511 18.513 multiply_cannon 2286 13.5 0.207 0.216 16.661 18.221 multiply_cannon_loop 2286 14.5 0.901 0.984 15.574 17.095 ot_mini 108 10.5 0.001 0.001 11.926 12.164 mp_waitall_1 200699 16.5 5.806 11.277 5.806 11.277 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.327 9.794 qs_ot_get_derivative 108 11.5 0.001 0.001 9.470 9.650 multiply_cannon_multrec 27432 15.5 1.955 4.444 6.006 9.047 rebuild_ks_matrix 119 8.3 0.000 0.000 7.309 7.450 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.309 7.450 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.473 6.600 dbcsr_mm_accdrv_process 47894 16.0 3.192 5.332 3.982 5.923 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.706 4.579 qs_ot_get_p 119 10.4 0.001 0.001 4.352 4.577 sum_up_and_integrate 119 10.3 0.024 0.027 4.261 4.274 integrate_v_rspace 119 11.3 0.002 0.002 4.236 4.250 init_scf_run 11 5.9 0.000 0.001 4.249 4.249 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.249 4.249 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.074 4.162 apply_single 119 13.6 0.000 0.000 3.074 4.161 mp_sum_l 7207 12.9 2.126 4.122 2.126 4.122 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.888 3.929 calculate_rho_elec 119 8.7 0.021 0.024 3.887 3.929 rs_pw_transfer 974 11.9 0.010 0.011 2.662 3.101 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.917 2.936 multiply_cannon_sync_h2d 27432 15.5 2.184 2.802 2.184 2.802 calculate_first_density_matrix 1 7.0 0.001 0.001 2.721 2.722 make_m2s 4572 13.5 0.052 0.054 2.494 2.722 density_rs2pw 119 9.7 0.004 0.004 2.213 2.669 make_images 4572 14.5 0.199 0.235 2.405 2.632 init_scf_loop 11 6.9 0.000 0.000 2.498 2.498 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.476 2.477 ot_diis_step 108 11.5 0.011 0.011 2.403 2.404 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.142 2.233 calculate_dm_sparse 119 9.5 0.000 0.001 2.108 2.183 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.138 2.139 cp_fm_redistribute_end 50 14.0 1.771 2.115 1.775 2.117 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.098 2.100 pw_transfer 1439 11.6 0.065 0.072 2.029 2.078 cp_fm_diag_elpa_base 50 14.0 0.327 2.000 0.340 2.059 potential_pw2rs 119 12.3 0.006 0.006 1.981 1.997 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.938 1.989 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.902 1.941 grid_integrate_task_list 119 12.3 1.844 1.940 1.844 1.940 jit_kernel_multiply 9 16.2 0.738 1.931 0.738 1.931 acc_transpose_blocks 27432 15.5 0.111 0.117 1.331 1.722 fft3d_ps 1201 14.6 0.513 0.567 1.639 1.686 prepare_preconditioner 11 7.9 0.000 0.000 1.553 1.581 make_preconditioner 11 8.9 0.000 0.000 1.553 1.581 fft_wrap_pw1pw2_140 487 13.2 0.080 0.086 1.513 1.563 make_images_data 4572 15.5 0.044 0.050 1.139 1.543 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.454 1.511 wfi_extrapolate 11 7.9 0.001 0.001 1.476 1.476 hybrid_alltoall_any 4725 16.4 0.050 0.112 0.992 1.469 grid_collocate_task_list 119 9.7 1.226 1.363 1.226 1.363 mp_alltoall_d11v 2130 13.8 1.181 1.357 1.181 1.357 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.324 1.330 mp_allgather_i34 2286 14.5 0.532 1.299 0.532 1.299 md_write_output 11 3.9 0.026 1.215 0.027 1.227 md_output 10 3.0 0.000 0.000 0.028 1.225 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.177 1.223 mp_max_l 33 2.8 1.126 1.150 1.126 1.150 acc_transpose_blocks_kernels 27432 16.5 0.182 0.272 0.795 1.094 mp_sum_d 4129 12.0 0.585 1.007 0.585 1.007 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.149 0.539 0.983 mp_waitany 5720 13.7 0.514 0.970 0.514 0.970 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.935 0.936 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.897 0.910 mp_alltoall_z22v 1201 16.6 0.726 0.824 0.726 0.824 jit_kernel_transpose 5 15.5 0.612 0.823 0.612 0.823 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.617000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=1.542778 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 524.767232E+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 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1999746. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 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 0.092 0.209 34.385 34.401 qs_mol_dyn_low 1 2.0 0.005 0.019 33.844 33.887 qs_forces 11 3.9 0.011 0.073 33.685 33.720 qs_energies 11 4.9 0.004 0.014 32.045 32.079 scf_env_do_scf 11 5.9 0.002 0.011 25.875 25.876 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 23.210 23.210 dbcsr_multiply_generic 2286 12.5 0.095 0.098 16.598 16.705 velocity_verlet 10 3.0 0.006 0.026 15.555 15.557 qs_scf_new_mos 108 7.5 0.001 0.001 14.832 14.865 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.832 14.864 multiply_cannon 2286 13.5 0.196 0.205 13.260 14.124 ot_scf_mini 108 9.5 0.003 0.004 14.100 14.118 multiply_cannon_loop 2286 14.5 0.636 0.660 12.469 13.368 ot_mini 108 10.5 0.001 0.001 8.722 8.738 multiply_cannon_multrec 18288 15.5 1.959 3.004 7.012 7.398 qs_ot_get_derivative 108 11.5 0.001 0.002 7.212 7.230 rebuild_ks_matrix 119 8.3 0.000 0.000 6.497 6.519 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.497 6.518 dbcsr_mm_accdrv_process 38222 16.0 4.242 5.591 4.969 5.819 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.744 5.764 init_scf_run 11 5.9 0.000 0.001 4.272 4.273 scf_env_initial_rho_setup 11 6.9 0.000 0.002 4.272 4.273 sum_up_and_integrate 119 10.3 0.029 0.030 4.043 4.047 integrate_v_rspace 119 11.3 0.002 0.003 4.013 4.021 mp_waitall_1 158411 16.6 2.670 3.727 2.670 3.727 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.562 3.569 calculate_rho_elec 119 8.7 0.030 0.031 3.561 3.568 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.696 3.335 qs_ot_get_p 119 10.4 0.001 0.001 3.221 3.249 calculate_first_density_matrix 1 7.0 0.001 0.004 3.029 3.031 init_scf_loop 11 6.9 0.001 0.004 2.637 2.639 rs_pw_transfer 974 11.9 0.009 0.010 2.376 2.625 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.442 2.418 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.057 2.368 apply_single 119 13.6 0.000 0.000 2.057 2.368 density_rs2pw 119 9.7 0.004 0.004 2.070 2.328 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.138 2.143 jit_kernel_multiply 10 16.3 0.676 2.136 0.676 2.136 pw_transfer 1439 11.6 0.066 0.071 2.007 2.018 make_m2s 4572 13.5 0.044 0.045 1.813 1.938 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.914 1.927 grid_integrate_task_list 119 12.3 1.807 1.917 1.807 1.917 calculate_dm_sparse 119 9.5 0.000 0.000 1.877 1.893 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.876 1.878 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.877 1.877 make_images 4572 14.5 0.189 0.200 1.728 1.852 potential_pw2rs 119 12.3 0.007 0.008 1.790 1.796 prepare_preconditioner 11 7.9 0.000 0.000 1.793 1.795 make_preconditioner 11 8.9 0.000 0.001 1.793 1.795 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.730 1.737 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.643 1.726 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.634 1.636 cp_fm_redistribute_end 50 14.0 1.219 1.614 1.220 1.615 fft3d_ps 1201 14.6 0.524 0.544 1.591 1.607 mp_sum_l 7207 12.9 1.266 1.600 1.266 1.600 cp_fm_diag_elpa_base 50 14.0 0.379 1.532 0.393 1.580 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.558 1.568 multiply_cannon_sync_h2d 18288 15.5 1.364 1.553 1.364 1.553 parallel_gemm_fm 81 9.0 0.000 0.000 1.533 1.537 parallel_gemm_fm_cosma 81 10.0 1.533 1.536 1.533 1.536 fft_wrap_pw1pw2_140 487 13.2 0.091 0.095 1.523 1.536 ot_diis_step 108 11.5 0.013 0.024 1.485 1.494 grid_collocate_task_list 119 9.7 1.214 1.367 1.214 1.367 acc_transpose_blocks 18288 15.5 0.078 0.079 1.249 1.281 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.239 1.243 wfi_extrapolate 11 7.9 0.001 0.001 1.194 1.194 qs_energies_init_hamiltonians 11 5.9 0.002 0.011 0.989 0.991 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 0.368 0.985 make_images_data 4572 15.5 0.044 0.048 0.834 0.973 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.880 0.905 hybrid_alltoall_any 4725 16.4 0.054 0.112 0.722 0.895 qs_energies_compute_matrix_w 11 5.9 0.000 0.002 0.873 0.888 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.873 0.888 make_basis_sm 11 9.8 0.000 0.000 0.844 0.846 acc_transpose_blocks_kernels 18288 16.5 0.212 0.219 0.805 0.830 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.824 0.826 mp_alltoall_d11v 2130 13.8 0.695 0.818 0.695 0.818 mp_waitany 9880 13.7 0.544 0.799 0.544 0.799 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.123 0.538 0.796 mp_alltoall_z22v 1201 16.6 0.669 0.775 0.669 0.775 cp_fm_cholesky_invert 11 10.9 0.756 0.760 0.756 0.760 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.657 0.720 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.401000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.454545, yerr=2.606413 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 559.620096E+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 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 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 0.023 0.044 36.415 36.416 qs_mol_dyn_low 1 2.0 0.003 0.003 36.117 36.125 qs_forces 11 3.9 0.002 0.002 36.056 36.057 qs_energies 11 4.9 0.001 0.001 34.306 34.310 scf_env_do_scf 11 5.9 0.000 0.001 29.024 29.025 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.492 25.492 dbcsr_multiply_generic 2286 12.5 0.104 0.106 18.694 18.783 velocity_verlet 10 3.0 0.001 0.001 18.265 18.267 qs_scf_new_mos 108 7.5 0.001 0.001 16.776 16.828 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.775 16.827 ot_scf_mini 108 9.5 0.002 0.003 15.813 15.867 multiply_cannon 2286 13.5 0.224 0.268 14.995 15.440 multiply_cannon_loop 2286 14.5 0.936 0.967 13.992 14.465 ot_mini 108 10.5 0.001 0.001 9.714 9.776 multiply_cannon_multrec 27432 15.5 2.438 3.163 8.906 9.278 dbcsr_mm_accdrv_process 47916 15.9 5.501 7.497 6.376 7.971 qs_ot_get_derivative 108 11.5 0.001 0.001 7.870 7.920 rebuild_ks_matrix 119 8.3 0.000 0.000 6.729 6.781 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.728 6.781 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.961 6.007 sum_up_and_integrate 119 10.3 0.035 0.038 3.938 3.946 init_scf_run 11 5.9 0.000 0.001 3.935 3.936 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.935 3.936 integrate_v_rspace 119 11.3 0.002 0.003 3.903 3.911 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.687 3.718 calculate_rho_elec 119 8.7 0.040 0.046 3.687 3.718 qs_ot_get_p 119 10.4 0.001 0.001 3.448 3.524 init_scf_loop 11 6.9 0.000 0.000 3.511 3.511 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.017 3.321 mp_waitall_1 137007 16.6 2.075 2.731 2.075 2.731 prepare_preconditioner 11 7.9 0.000 0.000 2.656 2.663 make_preconditioner 11 8.9 0.000 0.000 2.656 2.663 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.262 2.592 calculate_first_density_matrix 1 7.0 0.009 0.025 2.505 2.507 make_m2s 4572 13.5 0.054 0.056 2.297 2.422 rs_pw_transfer 974 11.9 0.009 0.010 2.182 2.362 make_images 4572 14.5 0.270 0.329 2.189 2.313 density_rs2pw 119 9.7 0.004 0.004 2.100 2.287 calculate_dm_sparse 119 9.5 0.000 0.000 2.137 2.192 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.963 2.181 apply_single 119 13.6 0.000 0.000 1.963 2.180 pw_transfer 1439 11.6 0.066 0.072 2.129 2.168 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.101 2.110 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.035 2.080 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.995 2.019 jit_kernel_multiply 10 15.9 0.815 2.010 0.815 2.010 grid_integrate_task_list 119 12.3 1.815 1.907 1.815 1.907 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.880 1.882 ot_diis_step 108 11.5 0.012 0.013 1.803 1.803 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.779 1.780 fft3d_ps 1201 14.6 0.561 0.616 1.710 1.751 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.686 1.701 potential_pw2rs 119 12.3 0.008 0.009 1.692 1.697 fft_wrap_pw1pw2_140 487 13.2 0.089 0.096 1.649 1.696 multiply_cannon_metrocomm3 27432 15.5 0.038 0.038 0.919 1.605 acc_transpose_blocks 27432 15.5 0.114 0.117 1.522 1.563 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.518 1.520 cp_fm_redistribute_end 50 14.0 1.004 1.490 1.005 1.491 cp_fm_diag_elpa_base 50 14.0 0.463 1.421 0.483 1.459 wfi_extrapolate 11 7.9 0.001 0.001 1.380 1.380 grid_collocate_task_list 119 9.7 1.221 1.365 1.221 1.365 mp_sum_l 7207 12.9 0.969 1.322 0.969 1.322 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.301 1.309 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.137 1.154 cp_fm_upper_to_full 72 13.5 0.804 1.119 0.804 1.119 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.084 1.086 dbcsr_complete_redistribute 329 12.2 0.118 0.146 0.802 1.079 make_images_data 4572 15.5 0.045 0.049 0.892 1.037 multiply_cannon_sync_h2d 27432 15.5 0.983 1.021 0.983 1.021 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.759 0.948 mp_alltoall_d11v 2130 13.8 0.772 0.936 0.772 0.936 acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 0.892 0.919 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.859 0.863 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.591 0.858 cp_fm_cholesky_invert 11 10.9 0.827 0.830 0.827 0.830 mp_alltoall_z22v 1201 16.6 0.731 0.767 0.731 0.767 mp_alltoall_i22 627 13.8 0.435 0.732 0.435 0.732 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.416000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.818182, yerr=3.712832 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 605.761536E+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 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 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 0.040 0.429 30.058 30.433 qs_mol_dyn_low 1 2.0 0.003 0.003 29.795 29.802 qs_forces 11 3.9 0.002 0.003 29.739 29.740 qs_energies 11 4.9 0.001 0.001 28.013 28.016 scf_env_do_scf 11 5.9 0.000 0.001 22.074 22.074 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 19.399 19.399 velocity_verlet 10 3.0 0.001 0.001 14.603 14.606 dbcsr_multiply_generic 2286 12.5 0.124 0.199 12.987 13.062 qs_scf_new_mos 108 7.5 0.001 0.001 11.195 11.220 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.194 11.219 multiply_cannon 2286 13.5 0.230 0.238 10.228 10.706 ot_scf_mini 108 9.5 0.002 0.002 10.517 10.542 multiply_cannon_loop 2286 14.5 0.329 0.342 9.278 9.471 multiply_cannon_multrec 9144 15.5 1.711 1.960 6.340 6.585 rebuild_ks_matrix 119 8.3 0.000 0.000 6.209 6.229 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.208 6.229 ot_mini 108 10.5 0.001 0.001 5.903 5.932 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.543 5.561 dbcsr_mm_accdrv_process 12550 15.8 3.203 4.549 4.528 4.640 qs_ot_get_derivative 108 11.5 0.001 0.001 4.606 4.631 init_scf_run 11 5.9 0.000 0.001 4.505 4.505 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.504 4.504 sum_up_and_integrate 119 10.3 0.038 0.040 3.802 3.816 integrate_v_rspace 119 11.3 0.003 0.003 3.764 3.779 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.658 3.672 calculate_rho_elec 119 8.7 0.060 0.061 3.657 3.672 calculate_first_density_matrix 1 7.0 0.028 0.032 3.345 3.347 qs_ot_get_p 119 10.4 0.001 0.001 2.836 2.875 init_scf_loop 11 6.9 0.000 0.000 2.653 2.654 pw_transfer 1439 11.6 0.066 0.069 2.263 2.283 jit_kernel_multiply 10 15.8 1.287 2.257 1.287 2.257 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.169 2.190 density_rs2pw 119 9.7 0.004 0.004 1.975 2.121 make_m2s 4572 13.5 0.034 0.035 1.928 2.110 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.084 2.085 mp_waitall_1 115863 16.7 1.490 2.054 1.490 2.054 make_images 4572 14.5 0.267 0.302 1.838 2.018 grid_integrate_task_list 119 12.3 1.840 1.941 1.840 1.941 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.930 1.938 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.902 1.905 rs_pw_transfer 974 11.9 0.008 0.009 1.771 1.898 calculate_dm_sparse 119 9.5 0.000 0.000 1.830 1.849 fft3d_ps 1201 14.6 0.565 0.577 1.828 1.846 fft_wrap_pw1pw2_140 487 13.2 0.088 0.091 1.797 1.818 prepare_preconditioner 11 7.9 0.000 0.000 1.772 1.776 make_preconditioner 11 8.9 0.000 0.000 1.772 1.776 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.703 1.704 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.660 1.689 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.638 1.649 potential_pw2rs 119 12.3 0.010 0.011 1.536 1.549 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.416 1.417 cp_fm_redistribute_end 50 14.0 0.707 1.395 0.708 1.395 grid_collocate_task_list 119 9.7 1.268 1.386 1.268 1.386 cp_fm_diag_elpa_base 50 14.0 0.642 1.322 0.685 1.378 ot_diis_step 108 11.5 0.013 0.013 1.280 1.280 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.246 1.252 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.225 1.226 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.161 1.187 apply_single 119 13.6 0.000 0.000 1.161 1.187 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.172 1.184 wfi_extrapolate 11 7.9 0.001 0.001 1.109 1.109 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.811 1.069 make_images_data 4572 15.5 0.038 0.042 0.846 1.051 acc_transpose_blocks 9144 15.5 0.039 0.040 1.015 1.027 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.919 cp_fm_cholesky_invert 11 10.9 0.911 0.914 0.911 0.914 mp_alltoall_d11v 2130 13.8 0.799 0.892 0.799 0.892 multiply_cannon_sync_h2d 9144 15.5 0.708 0.808 0.708 0.808 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.788 0.790 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.772 0.786 mp_alltoall_z22v 1201 16.6 0.709 0.774 0.709 0.774 parallel_gemm_fm 81 9.0 0.000 0.000 0.768 0.769 parallel_gemm_fm_cosma 81 10.0 0.768 0.769 0.768 0.769 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.732 0.739 make_basis_sm 11 9.8 0.000 0.000 0.730 0.731 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.677 0.728 mp_allgather_i34 2286 14.5 0.260 0.698 0.260 0.698 yz_to_x 606 15.1 0.266 0.276 0.652 0.678 jit_kernel_transpose 5 15.6 0.654 0.670 0.654 0.670 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.317 0.657 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.433000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=571.090909, yerr=7.537235 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 753.967104E+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 63729. MP_Allreduce 10074 433. 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 0.016 0.037 43.483 43.485 qs_mol_dyn_low 1 2.0 0.003 0.003 42.852 43.141 qs_forces 11 3.9 0.002 0.003 42.735 42.737 qs_energies 11 4.9 0.001 0.001 40.730 40.735 scf_env_do_scf 11 5.9 0.001 0.001 33.950 33.951 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.939 25.940 velocity_verlet 10 3.0 0.001 0.001 23.572 23.579 dbcsr_multiply_generic 2286 12.5 0.198 0.210 18.187 18.431 qs_scf_new_mos 108 7.5 0.001 0.001 15.988 16.084 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.987 16.083 multiply_cannon 2286 13.5 0.301 0.308 14.174 15.054 ot_scf_mini 108 9.5 0.002 0.002 14.904 15.006 multiply_cannon_loop 2286 14.5 0.344 0.349 12.870 13.773 ot_mini 108 10.5 0.001 0.001 8.927 9.046 multiply_cannon_multrec 9144 15.5 3.409 4.837 8.853 9.037 init_scf_loop 11 6.9 0.000 0.000 7.985 7.988 rebuild_ks_matrix 119 8.3 0.000 0.000 7.544 7.688 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.543 7.687 qs_ot_get_derivative 108 11.5 0.001 0.001 6.899 7.001 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.836 6.967 prepare_preconditioner 11 7.9 0.000 0.000 6.886 6.900 make_preconditioner 11 8.9 0.000 0.000 6.885 6.900 dbcsr_mm_accdrv_process 12550 15.8 4.321 5.704 5.322 6.785 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.462 6.780 init_scf_run 11 5.9 0.000 0.001 4.680 4.680 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.680 4.680 cp_fm_upper_to_full 72 14.2 3.151 4.517 3.151 4.517 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.319 4.329 calculate_rho_elec 119 8.7 0.118 0.121 4.318 4.328 sum_up_and_integrate 119 10.3 0.065 0.067 4.085 4.092 integrate_v_rspace 119 11.3 0.003 0.003 4.020 4.026 mp_waitall_1 94719 16.7 2.535 3.507 2.535 3.507 qs_ot_get_p 119 10.4 0.001 0.001 3.225 3.357 calculate_first_density_matrix 1 7.0 0.001 0.002 3.204 3.209 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.597 2.954 pw_transfer 1439 11.6 0.069 0.069 2.865 2.870 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.766 2.772 dbcsr_complete_redistribute 329 12.2 0.286 0.293 1.951 2.756 make_m2s 4572 13.5 0.038 0.038 2.367 2.556 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.649 2.440 make_images 4572 14.5 0.351 0.379 2.246 2.435 fft3d_ps 1201 14.6 0.597 0.605 2.388 2.393 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.347 2.348 fft_wrap_pw1pw2_140 487 13.2 0.096 0.099 2.330 2.339 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.389 2.318 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.135 2.298 apply_single 119 13.6 0.000 0.000 2.135 2.297 calculate_dm_sparse 119 9.5 0.000 0.000 2.275 2.294 density_rs2pw 119 9.7 0.004 0.004 2.237 2.256 mp_alltoall_i22 627 13.8 1.395 2.220 1.395 2.220 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.418 2.202 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.087 2.133 grid_integrate_task_list 119 12.3 2.061 2.082 2.061 2.082 ot_diis_step 108 11.5 0.014 0.014 2.002 2.002 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.954 1.955 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.824 1.826 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.689 1.739 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.681 1.681 mp_sum_l 7207 12.9 1.008 1.556 1.008 1.556 cp_fm_cholesky_invert 11 10.9 1.534 1.537 1.534 1.537 rs_pw_transfer 974 11.9 0.009 0.009 1.496 1.528 grid_collocate_task_list 119 9.7 1.493 1.508 1.493 1.508 potential_pw2rs 119 12.3 0.014 0.014 1.479 1.481 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.143 1.414 wfi_extrapolate 11 7.9 0.001 0.001 1.409 1.409 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.388 1.388 cp_fm_diag_elpa_base 50 14.0 1.244 1.296 1.386 1.386 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.341 1.351 make_images_data 4572 15.5 0.043 0.046 1.090 1.327 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.153 1.178 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.147 1.169 mp_alltoall_d11v 2130 13.8 1.087 1.106 1.087 1.106 jit_kernel_multiply 5 15.3 0.974 1.080 0.974 1.080 multiply_cannon_sync_h2d 9144 15.5 1.044 1.047 1.044 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.987 1.027 acc_transpose_blocks 9144 15.5 0.039 0.039 1.013 1.018 qs_create_task_list 11 7.9 0.029 0.029 0.971 0.986 yz_to_x 606 15.1 0.460 0.471 0.961 0.971 generate_qs_task_list 11 8.9 0.370 0.389 0.942 0.957 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.917 0.931 mp_alltoall_z22v 1201 16.6 0.838 0.881 0.838 0.881 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.485000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=708.636364, yerr=13.254658 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 502.099968E+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 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 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 0.137 0.266 88.863 88.880 qs_mol_dyn_low 1 2.0 0.004 0.009 88.123 88.157 qs_forces 11 3.9 0.005 0.024 84.437 84.441 qs_energies 11 4.9 0.001 0.002 81.565 81.580 scf_env_do_scf 11 5.9 0.000 0.001 72.253 72.256 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 66.582 66.583 dbcsr_multiply_generic 2055 12.4 0.108 0.113 52.965 53.340 qs_scf_new_mos 99 7.5 0.000 0.001 48.887 49.016 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.886 49.015 ot_scf_mini 99 9.5 0.002 0.003 46.492 46.602 velocity_verlet 10 3.0 0.003 0.016 46.276 46.314 multiply_cannon 2055 13.4 0.174 0.181 43.108 44.308 multiply_cannon_loop 2055 14.4 1.545 1.583 42.130 43.401 ot_mini 99 10.5 0.001 0.002 28.199 28.323 qs_ot_get_derivative 99 11.5 0.001 0.001 21.413 21.536 multiply_cannon_multrec 49320 15.4 12.078 12.740 17.187 17.815 rebuild_ks_matrix 110 8.3 0.000 0.001 14.785 14.993 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.015 14.784 14.993 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.982 13.176 mp_waitall_1 220248 16.4 11.860 12.908 11.860 12.908 multiply_cannon_sync_h2d 49320 15.4 9.877 10.474 9.877 10.474 qs_ot_get_p 110 10.4 0.001 0.001 9.778 9.920 multiply_cannon_metrocomm3 49320 15.4 0.078 0.082 7.107 8.444 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.472 8.078 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.191 7.815 apply_single 110 13.6 0.000 0.001 7.191 7.815 sum_up_and_integrate 110 10.3 0.037 0.043 7.254 7.269 integrate_v_rspace 110 11.3 0.003 0.004 7.217 7.241 init_scf_run 11 5.9 0.000 0.001 7.214 7.214 scf_env_initial_rho_setup 11 6.9 0.000 0.002 7.214 7.214 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.875 6.958 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.790 6.932 calculate_rho_elec 110 8.6 0.021 0.026 6.790 6.931 mp_sum_l 6514 12.8 5.560 6.606 5.560 6.606 ot_diis_step 99 11.5 0.006 0.008 6.535 6.535 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.477 6.496 init_scf_loop 11 6.9 0.000 0.000 5.641 5.642 dbcsr_mm_accdrv_process 87628 16.1 2.118 2.216 4.987 5.417 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.407 5.407 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.911 4.912 cp_fm_redistribute_end 48 14.0 4.286 4.885 4.290 4.886 cp_fm_diag_elpa_base 48 14.0 0.590 4.739 0.593 4.771 rs_pw_transfer 902 11.9 0.011 0.013 3.860 4.471 density_rs2pw 110 9.6 0.004 0.005 3.565 4.226 wfi_extrapolate 11 7.9 0.001 0.001 4.081 4.081 make_m2s 4110 13.4 0.060 0.065 3.967 4.074 make_images 4110 14.4 0.176 0.189 3.871 3.979 calculate_dm_sparse 110 9.5 0.000 0.001 3.797 3.930 multiply_cannon_metrocomm1 49320 15.4 0.059 0.064 2.781 3.913 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.868 3.872 mp_sum_dm 438 4.9 3.662 3.719 3.662 3.719 md_write_output 11 3.9 0.007 0.578 0.040 3.656 md_output 10 3.0 0.000 0.000 0.042 3.655 update_particle_set 20 4.0 0.000 0.000 3.602 3.641 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.542 3.629 prepare_preconditioner 11 7.9 0.000 0.000 3.449 3.474 make_preconditioner 11 8.9 0.000 0.000 3.449 3.474 pw_transfer 1331 11.6 0.054 0.066 3.379 3.441 grid_integrate_task_list 110 12.3 3.246 3.389 3.246 3.389 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.291 3.357 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.250 3.304 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.230 3.276 write_trajectory 44 4.9 0.032 3.065 0.033 3.078 calculate_first_density_matrix 1 7.0 0.008 0.021 3.037 3.042 fft3d_ps 1111 14.6 0.784 0.883 2.818 2.877 fft_wrap_pw1pw2_140 451 13.1 0.172 0.192 2.781 2.852 potential_pw2rs 110 12.3 0.006 0.007 2.781 2.809 jit_kernel_multiply 13 15.9 2.585 2.767 2.585 2.767 acc_transpose_blocks 49320 15.4 0.229 0.242 2.566 2.652 mp_alltoall_d11v 2046 13.8 2.126 2.589 2.126 2.589 mp_waitany 14300 13.8 1.867 2.561 1.867 2.561 grid_collocate_task_list 110 9.6 2.085 2.316 2.085 2.316 mp_sum_d 3883 11.9 1.493 1.981 1.493 1.981 make_images_data 4110 15.4 0.042 0.045 1.831 1.967 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.944 1.964 cp_fm_cholesky_invert 11 10.9 1.920 1.924 1.920 1.924 hybrid_alltoall_any 4261 16.3 0.081 0.482 1.589 1.845 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=88.880000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.044949 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 589.877248E+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 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2463018. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 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 0.045 0.194 76.061 76.065 qs_mol_dyn_low 1 2.0 0.005 0.021 75.504 75.514 qs_forces 11 3.9 0.003 0.007 71.760 71.762 qs_energies 11 4.9 0.002 0.002 68.391 68.396 scf_env_do_scf 11 5.9 0.000 0.001 58.409 58.413 scf_env_do_scf_inner_loop 99 6.5 0.005 0.022 50.528 50.529 velocity_verlet 10 3.0 0.001 0.001 40.463 40.541 dbcsr_multiply_generic 2055 12.4 0.116 0.120 39.942 40.139 multiply_cannon 2055 13.4 0.221 0.242 33.041 34.450 qs_scf_new_mos 99 7.5 0.001 0.001 33.865 34.000 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.864 34.000 multiply_cannon_loop 2055 14.4 0.930 0.956 31.713 32.789 ot_scf_mini 99 9.5 0.003 0.003 32.200 32.332 ot_mini 99 10.5 0.001 0.001 19.433 19.563 multiply_cannon_multrec 24660 15.4 7.629 9.569 14.582 16.343 rebuild_ks_matrix 110 8.3 0.000 0.001 14.012 14.128 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 14.011 14.128 qs_ot_get_derivative 99 11.5 0.001 0.001 13.561 13.683 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.335 12.429 mp_waitall_1 176588 16.5 8.862 11.349 8.862 11.349 multiply_cannon_metrocomm3 24660 15.4 0.070 0.072 6.156 9.102 multiply_cannon_sync_h2d 24660 15.4 7.019 8.115 7.019 8.115 init_scf_loop 11 6.9 0.000 0.000 7.844 7.845 dbcsr_mm_accdrv_process 52282 16.1 5.071 6.059 6.794 7.547 init_scf_run 11 5.9 0.000 0.001 7.470 7.470 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.469 7.470 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.733 7.387 apply_single 110 13.6 0.000 0.001 6.732 7.387 sum_up_and_integrate 110 10.3 0.051 0.058 6.787 6.798 integrate_v_rspace 110 11.3 0.002 0.003 6.736 6.749 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.363 6.372 calculate_rho_elec 110 8.6 0.039 0.047 6.362 6.372 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.400 6.277 qs_ot_get_p 110 10.4 0.001 0.001 6.110 6.273 ot_diis_step 99 11.5 0.010 0.010 5.824 5.824 prepare_preconditioner 11 7.9 0.000 0.000 5.794 5.814 make_preconditioner 11 8.9 0.000 0.000 5.793 5.814 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.364 5.524 make_m2s 4110 13.4 0.057 0.060 4.282 4.771 make_images 4110 14.4 0.396 0.440 4.173 4.657 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.215 4.238 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.163 4.165 pw_transfer 1331 11.6 0.066 0.073 3.862 4.018 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.755 3.914 density_rs2pw 110 9.6 0.004 0.004 3.430 3.875 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.790 3.850 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.786 3.786 calculate_first_density_matrix 1 7.0 0.001 0.002 3.780 3.783 mp_sum_dm 438 4.9 3.683 3.781 3.683 3.781 md_write_output 11 3.9 0.078 3.696 0.079 3.715 md_output 10 3.0 0.000 0.000 0.081 3.715 update_particle_set 20 4.0 0.000 0.000 3.634 3.711 rs_pw_transfer 902 11.9 0.012 0.013 3.132 3.639 wfi_extrapolate 11 7.9 0.001 0.001 3.599 3.599 grid_integrate_task_list 110 12.3 3.162 3.348 3.162 3.348 fft_wrap_pw1pw2_140 451 13.1 0.203 0.220 3.168 3.327 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.194 3.263 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.252 3.254 fft3d_ps 1111 14.6 1.102 1.324 3.105 3.250 calculate_dm_sparse 110 9.5 0.001 0.001 3.187 3.233 cp_fm_redistribute_end 48 14.0 2.432 3.227 2.434 3.227 cp_fm_diag_elpa_base 48 14.0 0.759 3.090 0.790 3.174 mp_sum_l 6514 12.8 2.132 2.932 2.132 2.932 make_images_data 4110 15.4 0.046 0.049 2.391 2.874 hybrid_alltoall_any 4261 16.3 0.101 0.440 2.138 2.864 cp_fm_cholesky_invert 11 10.9 2.748 2.755 2.748 2.755 potential_pw2rs 110 12.3 0.008 0.009 2.543 2.563 grid_collocate_task_list 110 9.6 2.055 2.476 2.055 2.476 jit_kernel_multiply 8 16.3 1.374 2.446 1.374 2.446 mp_alltoall_d11v 2046 13.8 1.861 2.145 1.861 2.145 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.974 2.002 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.975 1.978 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.841 1.860 mp_waitany 10164 13.8 1.313 1.837 1.313 1.837 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.758 1.767 mp_allgather_i34 2055 14.4 0.657 1.733 0.657 1.733 acc_transpose_blocks 24660 15.4 0.113 0.116 1.646 1.718 multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.772 1.706 rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.218 1.041 1.531 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=76.065000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.454545, yerr=8.326995 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 660.467712E+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 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 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 0.396 0.673 65.303 65.332 qs_mol_dyn_low 1 2.0 0.003 0.005 64.176 64.186 qs_forces 11 3.9 0.006 0.034 62.213 62.215 qs_energies 11 4.9 0.015 0.055 58.824 58.827 scf_env_do_scf 11 5.9 0.001 0.001 49.688 49.688 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 40.940 40.941 velocity_verlet 10 3.0 0.004 0.012 34.871 34.931 dbcsr_multiply_generic 2055 12.4 0.110 0.114 29.913 30.186 qs_scf_new_mos 99 7.5 0.001 0.001 25.588 25.677 qs_scf_loop_do_ot 99 8.5 0.001 0.003 25.588 25.677 multiply_cannon 2055 13.4 0.211 0.220 23.436 24.498 ot_scf_mini 99 9.5 0.003 0.004 24.360 24.467 multiply_cannon_loop 2055 14.4 0.614 0.633 22.209 23.260 ot_mini 99 10.5 0.001 0.001 14.217 14.327 rebuild_ks_matrix 110 8.3 0.000 0.000 12.717 12.861 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 12.716 12.861 multiply_cannon_multrec 16440 15.4 3.829 5.036 10.467 11.682 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.106 11.239 mp_waitall_1 139946 16.5 7.496 10.571 7.496 10.571 qs_ot_get_derivative 99 11.5 0.001 0.001 9.688 9.794 init_scf_loop 11 6.9 0.001 0.003 8.711 8.715 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.677 7.648 prepare_preconditioner 11 7.9 0.000 0.000 6.882 6.903 make_preconditioner 11 8.9 0.000 0.001 6.882 6.903 sum_up_and_integrate 110 10.3 0.059 0.060 6.787 6.818 integrate_v_rspace 110 11.3 0.003 0.003 6.728 6.758 dbcsr_mm_accdrv_process 34862 16.1 5.286 6.249 6.492 6.650 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.211 6.584 init_scf_run 11 5.9 0.001 0.003 6.443 6.444 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.443 6.444 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.125 6.135 calculate_rho_elec 110 8.6 0.058 0.059 6.124 6.134 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.161 5.682 apply_single 110 13.6 0.000 0.000 5.161 5.682 qs_ot_get_p 110 10.4 0.001 0.001 5.358 5.508 make_m2s 4110 13.4 0.050 0.051 4.202 4.560 ot_diis_step 99 11.5 0.011 0.011 4.500 4.500 density_rs2pw 110 9.6 0.004 0.004 3.222 4.456 make_images 4110 14.4 0.390 0.508 4.086 4.444 multiply_cannon_sync_h2d 16440 15.4 3.659 4.222 3.659 4.222 rs_pw_transfer 902 11.9 0.010 0.011 2.795 4.013 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.234 3.995 pw_transfer 1331 11.6 0.066 0.074 3.921 3.944 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.814 3.838 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.688 3.694 grid_integrate_task_list 110 12.3 3.196 3.390 3.196 3.390 calculate_first_density_matrix 1 7.0 0.012 0.051 3.346 3.348 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.345 3.347 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.335 3.335 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 3.293 3.319 fft3d_ps 1111 14.6 1.088 1.098 3.111 3.137 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.025 3.068 wfi_extrapolate 11 7.9 0.001 0.001 3.010 3.010 make_images_data 4110 15.4 0.043 0.047 2.447 2.934 calculate_dm_sparse 110 9.5 0.001 0.001 2.781 2.815 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.786 2.788 cp_fm_cholesky_invert 11 10.9 2.759 2.765 2.759 2.765 cp_fm_redistribute_end 48 14.0 1.740 2.759 1.741 2.760 hybrid_alltoall_any 4261 16.3 0.105 0.373 2.164 2.748 cp_fm_diag_elpa_base 48 14.0 0.955 2.605 1.013 2.708 jit_kernel_multiply 10 16.4 0.817 2.685 0.817 2.685 mp_sum_l 6514 12.8 1.795 2.531 1.795 2.531 potential_pw2rs 110 12.3 0.011 0.011 2.487 2.514 mp_waitany 17072 13.8 1.221 2.505 1.221 2.505 grid_collocate_task_list 110 9.6 2.084 2.477 2.084 2.477 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.900 2.463 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.374 2.428 mp_irecv_dv 48980 15.7 0.829 2.336 0.829 2.336 mp_alltoall_d11v 2046 13.8 1.756 2.182 1.756 2.182 rs_pw_transfer_RS2PW_140 121 11.5 0.179 0.200 0.932 2.151 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.056 2.057 mp_sum_dm 438 4.9 1.953 2.039 1.953 2.039 update_particle_set 20 4.0 0.000 0.000 1.880 1.943 md_write_output 11 3.9 0.061 1.923 0.062 1.942 md_output 10 3.0 0.000 0.000 0.064 1.942 dbcsr_complete_redistribute 325 12.2 0.317 0.362 1.475 1.939 cp_fm_upper_to_full 70 13.6 1.401 1.847 1.401 1.847 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.811 1.828 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.735 1.746 mp_allgather_i34 2055 14.4 0.542 1.635 0.542 1.635 cp_fm_cholesky_decompose 22 10.9 1.602 1.621 1.602 1.621 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.355 1.497 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.967 1.424 rs_gather_matrices 110 12.3 0.235 0.260 0.966 1.324 acc_transpose_blocks 16440 15.4 0.074 0.075 1.288 1.318 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=65.332000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.363636, yerr=8.369563 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 729.006080E+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 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 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 0.176 0.765 78.518 78.568 qs_mol_dyn_low 1 2.0 0.003 0.003 76.333 76.348 qs_forces 11 3.9 0.007 0.010 73.825 73.826 qs_energies 11 4.9 0.038 0.291 70.377 70.385 scf_env_do_scf 11 5.9 0.004 0.029 56.326 56.328 scf_env_do_scf_inner_loop 99 6.5 0.021 0.045 43.040 43.044 velocity_verlet 10 3.0 0.001 0.001 39.827 39.930 dbcsr_multiply_generic 2055 12.4 0.176 0.184 33.649 33.878 qs_scf_new_mos 99 7.5 0.001 0.001 27.861 27.965 qs_scf_loop_do_ot 99 8.5 0.006 0.040 27.860 27.964 multiply_cannon 2055 13.4 0.241 0.260 26.358 27.557 ot_scf_mini 99 9.5 0.004 0.012 26.219 26.334 multiply_cannon_loop 2055 14.4 0.882 0.901 24.958 25.562 ot_mini 99 10.5 0.001 0.001 15.538 15.677 multiply_cannon_multrec 24660 15.4 4.229 7.021 13.815 15.317 init_scf_loop 11 6.9 0.029 0.234 13.241 13.242 rebuild_ks_matrix 110 8.3 0.000 0.000 13.110 13.215 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.025 13.110 13.215 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.728 11.827 qs_ot_get_derivative 99 11.5 0.001 0.001 11.318 11.439 dbcsr_mm_accdrv_process 52304 16.0 7.418 8.969 9.439 10.726 prepare_preconditioner 11 7.9 0.000 0.002 10.475 10.507 make_preconditioner 11 8.9 0.024 0.191 10.475 10.507 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.644 10.164 init_scf_run 11 5.9 0.000 0.002 9.608 9.609 scf_env_initial_rho_setup 11 6.9 0.001 0.004 9.608 9.609 mp_waitall_1 121746 16.5 4.901 6.986 4.901 6.986 sum_up_and_integrate 110 10.3 0.066 0.069 6.570 6.596 integrate_v_rspace 110 11.3 0.003 0.003 6.504 6.531 calculate_first_density_matrix 1 7.0 0.008 0.059 6.386 6.389 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.305 6.317 calculate_rho_elec 110 8.6 0.077 0.081 6.304 6.316 qs_ot_get_p 110 10.4 0.001 0.001 5.688 5.839 make_m2s 4110 13.4 0.060 0.061 5.478 5.805 make_images 4110 14.4 0.573 0.694 5.337 5.659 calculate_dm_sparse 110 9.5 0.001 0.001 5.397 5.426 cp_fm_upper_to_full 70 13.8 3.305 4.714 3.305 4.714 rs_pw_transfer 902 11.9 0.010 0.011 3.521 4.180 ot_diis_step 99 11.5 0.011 0.012 4.176 4.176 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.051 4.140 apply_single 110 13.6 0.000 0.000 4.051 4.140 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.992 4.067 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.000 4.014 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.815 4.005 acc_transpose_blocks 24660 15.4 0.108 0.110 3.667 3.922 pw_transfer 1331 11.6 0.065 0.075 3.863 3.905 dbcsr_complete_redistribute 325 12.2 0.420 0.462 2.744 3.892 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.835 3.849 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.757 3.803 density_rs2pw 110 9.6 0.004 0.004 3.221 3.744 qs_energies_init_hamiltonians 11 5.9 0.003 0.020 3.509 3.515 grid_integrate_task_list 110 12.3 3.259 3.436 3.259 3.436 multiply_cannon_sync_h2d 24660 15.4 3.176 3.388 3.176 3.388 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.353 3.354 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.204 3.340 acc_transpose_blocks_kernels 24660 16.4 0.304 0.311 3.019 3.271 fft_wrap_pw1pw2_140 451 13.1 0.209 0.221 3.212 3.259 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.194 3.196 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.103 3.167 fft3d_ps 1111 14.6 1.092 1.131 3.044 3.093 jit_kernel_multiply 10 15.6 1.690 3.078 1.690 3.078 make_images_data 4110 15.4 0.046 0.050 2.693 3.027 wfi_extrapolate 11 7.9 0.001 0.001 3.008 3.008 jit_kernel_transpose 5 15.6 2.715 2.965 2.715 2.965 hybrid_alltoall_any 4261 16.3 0.119 0.459 2.278 2.959 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.798 2.916 mp_alltoall_i22 605 13.7 1.722 2.915 1.722 2.915 cp_fm_cholesky_invert 11 10.9 2.896 2.906 2.896 2.906 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.833 2.868 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.797 2.799 cp_fm_redistribute_end 48 14.0 1.397 2.764 1.399 2.765 cp_fm_diag_elpa_base 48 14.0 1.283 2.627 1.362 2.734 mp_waitany 13376 13.8 2.115 2.725 2.115 2.725 mp_sum_d 3881 11.9 2.120 2.717 2.120 2.717 mp_sum_dm 438 4.9 2.432 2.550 2.432 2.550 rs_pw_transfer_RS2PW_140 121 11.5 0.173 0.193 1.846 2.512 md_write_output 11 3.9 0.095 2.276 0.105 2.497 update_particle_set 20 4.0 0.000 0.000 2.385 2.489 grid_collocate_task_list 110 9.6 2.196 2.437 2.196 2.437 qs_env_update_s_mstruct 11 6.9 0.001 0.004 2.293 2.425 potential_pw2rs 110 12.3 0.012 0.013 2.262 2.284 mp_alltoall_d11v 2046 13.8 1.736 2.181 1.736 2.181 md_output 10 3.0 0.000 0.000 0.083 1.926 mp_sum_l 6514 12.8 1.231 1.828 1.231 1.828 cp_fm_cholesky_decompose 22 10.9 1.725 1.781 1.725 1.781 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.726 1.755 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.597 1.709 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.679 1.691 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=78.568000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=691.272727, yerr=7.299949 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 833.454080E+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 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 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 0.044 0.054 62.548 62.548 qs_mol_dyn_low 1 2.0 0.003 0.003 61.238 61.376 qs_forces 11 3.9 0.002 0.003 59.846 59.846 qs_energies 11 4.9 0.004 0.005 56.125 56.129 scf_env_do_scf 11 5.9 0.000 0.001 46.102 46.102 scf_env_do_scf_inner_loop 99 6.5 0.020 0.025 38.332 38.332 velocity_verlet 10 3.0 0.001 0.001 32.596 32.682 dbcsr_multiply_generic 2055 12.4 0.119 0.120 24.832 24.990 qs_scf_new_mos 99 7.5 0.001 0.001 21.097 21.158 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.096 21.157 multiply_cannon 2055 13.4 0.243 0.255 19.245 20.783 ot_scf_mini 99 9.5 0.002 0.002 19.862 19.909 multiply_cannon_loop 2055 14.4 0.321 0.333 17.871 18.295 rebuild_ks_matrix 110 8.3 0.000 0.000 12.101 12.138 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.101 12.138 ot_mini 99 10.5 0.001 0.001 11.083 11.124 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.751 10.781 multiply_cannon_multrec 8220 15.4 3.270 4.690 8.664 10.145 mp_waitall_1 103326 16.6 6.047 8.034 6.047 8.034 init_scf_loop 11 6.9 0.000 0.000 7.723 7.723 qs_ot_get_derivative 99 11.5 0.001 0.001 7.301 7.347 init_scf_run 11 5.9 0.000 0.001 6.815 6.815 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.815 6.815 sum_up_and_integrate 110 10.3 0.079 0.081 6.630 6.642 integrate_v_rspace 110 11.3 0.003 0.003 6.551 6.564 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.448 6.460 calculate_rho_elec 110 8.6 0.116 0.116 6.447 6.459 dbcsr_mm_accdrv_process 17442 15.9 3.191 4.675 5.265 6.188 prepare_preconditioner 11 7.9 0.000 0.000 6.035 6.040 make_preconditioner 11 8.9 0.000 0.000 6.035 6.040 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.608 5.683 qs_ot_get_p 110 10.4 0.001 0.001 4.864 4.894 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.993 4.628 make_m2s 4110 13.4 0.038 0.040 4.260 4.552 make_images 4110 14.4 0.635 0.688 4.130 4.421 pw_transfer 1331 11.6 0.066 0.072 4.203 4.213 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.753 4.132 apply_single 110 13.6 0.000 0.000 3.753 4.131 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.095 4.110 calculate_first_density_matrix 1 7.0 0.008 0.008 3.959 3.960 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.788 3.789 ot_diis_step 99 11.5 0.012 0.012 3.760 3.760 grid_integrate_task_list 110 12.3 3.359 3.563 3.359 3.563 fft_wrap_pw1pw2_140 451 13.1 0.217 0.221 3.541 3.559 density_rs2pw 110 9.6 0.004 0.004 3.178 3.555 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.522 3.526 fft3d_ps 1111 14.6 1.147 1.171 3.336 3.350 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.289 3.308 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.218 3.218 multiply_cannon_sync_h2d 8220 15.4 2.908 3.049 2.908 3.049 cp_fm_cholesky_invert 11 10.9 2.920 2.924 2.920 2.924 make_images_data 4110 15.4 0.038 0.043 2.421 2.869 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.727 2.840 wfi_extrapolate 11 7.9 0.001 0.001 2.758 2.759 hybrid_alltoall_any 4261 16.3 0.199 0.860 2.323 2.755 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 2.730 2.730 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.710 2.711 calculate_dm_sparse 110 9.5 0.001 0.001 2.657 2.694 cp_fm_redistribute_end 48 14.0 0.689 2.683 0.693 2.684 cp_fm_diag_elpa_base 48 14.0 1.808 2.491 1.983 2.655 rs_pw_transfer 902 11.9 0.010 0.011 2.239 2.620 jit_kernel_multiply 9 15.8 1.766 2.568 1.766 2.568 grid_collocate_task_list 110 9.6 2.278 2.538 2.278 2.538 potential_pw2rs 110 12.3 0.015 0.015 2.172 2.181 mp_bcast_b 1707 13.7 1.834 2.089 1.834 2.089 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.773 2.000 external_control 109 7.1 0.117 1.869 1.907 1.996 mp_alltoall_d11v 2046 13.8 1.622 1.937 1.622 1.937 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.771 1.788 dbcsr_complete_redistribute 325 12.2 0.654 0.725 1.613 1.694 acc_transpose_blocks 8220 15.4 0.036 0.037 1.623 1.693 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.687 1.693 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.563 1.691 mp_allgather_i34 2055 14.4 0.556 1.678 0.556 1.678 cp_fm_cholesky_decompose 22 10.9 1.664 1.675 1.664 1.675 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 0.781 1.644 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.627 1.639 md_output 10 3.0 0.000 0.000 0.097 1.509 md_write_output 11 3.9 0.093 1.479 0.096 1.508 mp_waitany 9240 13.8 1.082 1.490 1.082 1.490 acc_transpose_blocks_kernels 8220 16.4 0.110 0.113 1.390 1.455 mp_sum_dm 438 4.9 1.307 1.398 1.307 1.398 update_particle_set 20 4.0 0.000 0.000 1.281 1.367 qs_create_task_list 11 7.9 0.012 0.012 1.244 1.350 jit_kernel_transpose 5 15.6 1.280 1.344 1.280 1.344 generate_qs_task_list 11 8.9 0.378 0.446 1.232 1.338 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=62.548000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.454545, yerr=10.940863 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 1.369997E+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 67104. MP_Allreduce 9672 819. 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 0.055 0.118 92.974 92.994 qs_mol_dyn_low 1 2.0 0.003 0.003 91.863 91.872 qs_forces 11 3.9 0.015 0.029 91.798 91.799 qs_energies 11 4.9 0.008 0.008 87.555 87.569 scf_env_do_scf 11 5.9 0.001 0.001 75.919 75.919 velocity_verlet 10 3.0 0.001 0.001 56.592 56.598 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 47.115 47.117 dbcsr_multiply_generic 2055 12.4 0.150 0.204 32.191 32.271 init_scf_loop 11 6.9 0.000 0.000 28.731 28.734 qs_scf_new_mos 99 7.5 0.001 0.001 28.584 28.662 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.583 28.662 ot_scf_mini 99 9.5 0.002 0.002 26.830 26.887 prepare_preconditioner 11 7.9 0.000 0.000 26.660 26.670 make_preconditioner 11 8.9 0.000 0.000 26.660 26.670 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.700 26.136 multiply_cannon 2055 13.4 0.343 0.367 25.125 25.801 multiply_cannon_loop 2055 14.4 0.342 0.346 23.308 23.955 cp_fm_upper_to_full 70 14.2 12.788 18.474 12.788 18.474 ot_mini 99 10.5 0.001 0.001 16.033 16.097 rebuild_ks_matrix 110 8.3 0.001 0.001 14.340 14.415 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.339 14.414 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.989 13.055 multiply_cannon_multrec 8220 15.4 4.577 4.860 11.238 12.490 qs_ot_get_derivative 99 11.5 0.001 0.001 11.377 11.440 dbcsr_complete_redistribute 325 12.2 1.030 1.066 7.542 10.904 mp_waitall_1 84994 16.7 8.709 10.819 8.709 10.819 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.520 9.887 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.944 9.285 mp_alltoall_i22 605 13.7 5.575 8.921 5.575 8.921 dbcsr_mm_accdrv_process 11614 15.7 4.202 5.830 6.518 7.930 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.831 7.866 calculate_rho_elec 110 8.6 0.227 0.227 7.830 7.866 sum_up_and_integrate 110 10.3 0.150 0.150 7.449 7.461 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.936 7.321 integrate_v_rspace 110 11.3 0.004 0.004 7.299 7.312 init_scf_run 11 5.9 0.000 0.001 7.184 7.185 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.184 7.184 make_m2s 4110 13.4 0.043 0.044 5.293 5.811 qs_ot_get_p 110 10.4 0.001 0.001 5.586 5.675 make_images 4110 14.4 0.875 0.929 5.104 5.621 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.994 5.427 pw_transfer 1331 11.6 0.075 0.076 5.370 5.375 cp_fm_cholesky_invert 11 10.9 5.348 5.353 5.348 5.353 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.727 5.333 apply_single 110 13.6 0.000 0.000 4.727 5.333 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 5.253 5.258 ot_diis_step 99 11.5 0.015 0.015 4.637 4.638 fft_wrap_pw1pw2_140 451 13.1 0.230 0.233 4.574 4.584 fft3d_ps 1111 14.6 1.296 1.304 4.439 4.448 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.025 4.032 multiply_cannon_sync_h2d 8220 15.4 3.948 3.960 3.948 3.960 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.928 3.931 density_rs2pw 110 9.6 0.004 0.004 3.851 3.880 qs_energies_init_hamiltonians 11 5.9 0.005 0.007 3.752 3.765 calculate_first_density_matrix 1 7.0 0.001 0.001 3.724 3.724 grid_integrate_task_list 110 12.3 3.670 3.709 3.670 3.709 hybrid_alltoall_any 4261 16.3 0.255 0.553 2.906 3.661 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.587 3.587 make_images_data 4110 15.4 0.041 0.044 2.875 3.528 acc_transpose_blocks 8220 15.4 0.035 0.036 1.670 3.525 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.406 3.425 wfi_extrapolate 11 7.9 0.001 0.001 3.336 3.336 calculate_dm_sparse 110 9.5 0.001 0.001 3.284 3.305 acc_transpose_blocks_kernels 8220 16.4 0.110 0.111 1.432 3.285 jit_kernel_transpose 5 15.6 1.322 3.176 1.322 3.176 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.988 2.988 cp_fm_diag_elpa_base 48 14.0 2.449 2.644 2.986 2.986 jit_kernel_multiply 10 15.2 2.116 2.705 2.116 2.705 grid_collocate_task_list 110 9.6 2.640 2.690 2.640 2.690 potential_pw2rs 110 12.3 0.021 0.021 2.544 2.551 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.389 2.427 rs_pw_transfer 902 11.9 0.011 0.011 2.324 2.375 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.276 2.356 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.104 2.226 cp_fm_cholesky_decompose 22 10.9 2.029 2.054 2.029 2.054 mp_alltoall_d11v 2046 13.8 1.985 2.045 1.985 2.045 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.955 1.963 qs_create_task_list 11 7.9 0.001 0.002 1.910 1.961 generate_qs_task_list 11 8.9 0.735 0.788 1.909 1.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=92.994000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1211.363636, yerr=67.067500 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 632.057856E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2520935. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 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 0.091 0.336 208.779 208.793 qs_mol_dyn_low 1 2.0 0.004 0.009 207.101 207.114 qs_forces 11 3.9 0.009 0.050 206.130 206.132 qs_energies 11 4.9 0.002 0.004 200.541 200.557 scf_env_do_scf 11 5.9 0.001 0.001 182.096 182.099 scf_env_do_scf_inner_loop 117 6.6 0.006 0.034 160.840 160.842 dbcsr_multiply_generic 2507 12.6 0.216 0.219 124.826 125.303 velocity_verlet 10 3.0 0.001 0.001 123.907 123.918 qs_scf_new_mos 117 7.6 0.001 0.001 120.270 120.523 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.269 120.523 ot_scf_mini 117 9.6 0.003 0.003 113.700 113.940 multiply_cannon 2507 13.6 0.236 0.244 101.665 103.299 multiply_cannon_loop 2507 14.6 2.118 2.180 99.427 100.873 ot_mini 117 10.6 0.001 0.001 65.210 65.435 multiply_cannon_multrec 60168 15.6 33.240 35.866 42.595 44.560 qs_ot_get_derivative 117 11.6 0.001 0.001 40.442 40.662 rebuild_ks_matrix 128 8.3 0.001 0.001 34.378 34.640 qs_ks_build_kohn_sham_matrix 128 9.3 0.026 0.097 34.377 34.639 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.945 31.196 mp_waitall_1 267128 16.5 27.959 30.805 27.959 30.805 multiply_cannon_sync_h2d 60168 15.6 27.291 28.905 27.291 28.905 qs_ot_get_p 128 10.4 0.001 0.001 26.796 27.015 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.260 24.971 apply_single 128 13.6 0.001 0.001 24.259 24.971 ot_diis_step 117 11.6 0.007 0.008 24.424 24.425 init_scf_loop 11 6.9 0.000 0.001 21.178 21.179 qs_ot_p2m_diag 83 11.4 0.077 0.091 19.910 19.994 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.730 18.914 multiply_cannon_metrocomm3 60168 15.6 0.114 0.119 15.458 17.331 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.316 17.318 prepare_preconditioner 11 7.9 0.000 0.000 16.015 16.065 make_preconditioner 11 8.9 0.000 0.000 16.015 16.065 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.257 15.439 sum_up_and_integrate 128 10.3 0.090 0.108 14.496 14.515 cp_fm_diag_elpa 83 13.4 0.000 0.000 14.463 14.469 integrate_v_rspace 128 11.3 0.004 0.009 14.406 14.429 cp_fm_redistribute_end 83 14.4 11.432 14.385 11.443 14.387 init_scf_run 11 5.9 0.000 0.001 14.195 14.195 scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.194 14.195 cp_fm_diag_elpa_base 83 14.4 2.904 14.017 2.935 14.125 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.014 14.108 calculate_rho_elec 128 8.7 0.045 0.064 14.014 14.107 make_m2s 5014 13.6 0.104 0.113 13.801 14.075 make_images 5014 14.6 0.397 0.415 13.620 13.907 density_rs2pw 128 9.7 0.006 0.007 7.370 10.581 dbcsr_mm_accdrv_process 124484 16.2 3.368 3.524 8.913 9.599 calculate_dm_sparse 128 9.5 0.001 0.001 9.130 9.219 cp_fm_cholesky_invert 11 10.9 9.142 9.149 9.142 9.149 wfi_extrapolate 11 7.9 0.001 0.001 9.130 9.130 rs_pw_transfer 1046 11.9 0.016 0.019 5.932 9.109 mp_sum_l 7870 13.0 8.181 9.083 8.181 9.083 pw_transfer 1547 11.6 0.075 0.098 8.222 8.463 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.017 8.263 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.899 8.034 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.825 7.933 make_images_data 5014 15.6 0.066 0.072 6.755 7.644 grid_integrate_task_list 128 12.3 7.059 7.598 7.059 7.598 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.470 7.479 hybrid_alltoall_any 5200 16.5 0.289 2.259 5.922 7.267 multiply_cannon_metrocomm1 60168 15.6 0.086 0.092 5.922 7.267 fft_wrap_pw1pw2_140 523 13.2 0.448 0.514 6.948 7.235 fft3d_ps 1291 14.7 2.108 2.895 6.799 6.978 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.229 6.402 mp_waitany 16020 13.9 2.731 5.899 2.731 5.899 grid_collocate_task_list 128 9.7 4.569 5.760 4.569 5.760 mp_alltoall_d11v 2415 14.1 4.227 5.706 4.227 5.706 rs_pw_transfer_RS2PW_140 139 11.5 0.279 0.296 2.146 5.325 mp_sum_d 4464 12.1 3.991 4.915 3.991 4.915 calculate_first_density_matrix 1 7.0 0.000 0.001 4.894 4.901 potential_pw2rs 128 12.3 0.009 0.011 4.859 4.885 cp_fm_cholesky_decompose 22 10.9 4.685 4.700 4.685 4.700 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.793000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.545455, yerr=7.177789 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 826.728448E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463835059104 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56957. MP_Allreduce 11297 945. MP_Sync 170 MP_Alltoall 1969 4869808. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.188 0.504 200.992 200.993 qs_mol_dyn_low 1 2.0 0.027 0.191 199.227 199.243 qs_forces 11 3.9 0.020 0.131 199.122 199.147 qs_energies 11 4.9 0.071 0.457 192.210 192.254 scf_env_do_scf 11 5.9 0.015 0.118 171.308 171.318 scf_env_do_scf_inner_loop 117 6.6 0.012 0.037 137.419 137.432 velocity_verlet 10 3.0 0.001 0.001 120.706 120.707 dbcsr_multiply_generic 2507 12.6 0.243 0.249 101.428 102.712 qs_scf_new_mos 117 7.6 0.001 0.001 96.925 97.486 qs_scf_loop_do_ot 117 8.6 0.006 0.039 96.924 97.485 ot_scf_mini 117 9.6 0.019 0.130 92.135 92.774 multiply_cannon 2507 13.6 0.477 0.530 80.269 84.403 multiply_cannon_loop 2507 14.6 1.259 1.311 77.051 80.011 ot_mini 117 10.6 0.001 0.001 52.499 53.090 mp_waitall_1 214728 16.6 26.541 41.768 26.541 41.768 multiply_cannon_multrec 30084 15.6 21.760 26.618 32.628 38.200 rebuild_ks_matrix 128 8.3 0.001 0.001 34.170 34.808 qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.039 34.170 34.808 init_scf_loop 11 6.9 0.009 0.075 33.750 33.751 multiply_cannon_metrocomm3 30084 15.6 0.094 0.100 17.491 31.429 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.838 31.389 qs_ot_get_derivative 117 11.6 0.001 0.002 30.404 31.027 prepare_preconditioner 11 7.9 0.004 0.029 28.624 28.720 make_preconditioner 11 8.9 0.001 0.007 28.620 28.720 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.295 27.869 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.628 23.896 apply_single 128 13.6 0.001 0.001 22.628 23.896 qs_ot_get_p 128 10.4 0.001 0.001 21.489 22.207 multiply_cannon_sync_h2d 30084 15.6 19.054 21.942 19.054 21.942 ot_diis_step 117 11.6 0.014 0.015 21.925 21.927 cp_fm_cholesky_invert 11 10.9 16.668 16.681 16.668 16.681 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.595 16.635 make_m2s 5014 13.6 0.090 0.096 14.607 15.959 make_images 5014 14.6 1.142 1.323 14.395 15.750 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.442 15.443 sum_up_and_integrate 128 10.3 0.122 0.192 15.181 15.217 integrate_v_rspace 128 11.3 0.018 0.120 15.059 15.106 init_scf_run 11 5.9 0.000 0.001 14.907 14.908 scf_env_initial_rho_setup 11 6.9 0.003 0.022 14.906 14.908 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.367 14.394 calculate_rho_elec 128 8.7 0.088 0.105 14.367 14.393 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.341 12.355 cp_fm_redistribute_end 83 14.4 7.206 12.282 7.216 12.283 cp_fm_diag_elpa_base 83 14.4 4.826 11.759 5.041 12.132 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.968 11.385 dbcsr_mm_accdrv_process 62242 16.2 4.976 6.043 10.335 11.064 multiply_cannon_metrocomm4 27577 15.6 0.096 0.110 3.801 11.037 mp_irecv_dv 69486 16.3 3.606 10.647 3.606 10.647 make_images_data 5014 15.6 0.063 0.071 8.826 10.470 density_rs2pw 128 9.7 0.006 0.007 7.711 10.090 hybrid_alltoall_any 5200 16.5 0.340 1.497 7.595 9.832 pw_transfer 1547 11.6 0.086 0.105 9.356 9.452 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.133 9.285 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 9.130 9.230 rs_pw_transfer 1046 11.9 0.014 0.016 6.354 8.817 wfi_extrapolate 11 7.9 0.001 0.001 8.453 8.453 fft_wrap_pw1pw2_140 523 13.2 0.474 0.530 8.054 8.159 fft3d_ps 1291 14.7 2.754 2.924 7.495 7.562 grid_integrate_task_list 128 12.3 7.169 7.541 7.169 7.541 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.196 7.208 calculate_dm_sparse 128 9.5 0.001 0.001 7.021 7.159 cp_fm_cholesky_decompose 22 10.9 6.946 7.030 6.946 7.030 mp_sum_l 7870 13.0 4.754 6.867 4.754 6.867 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.171 6.345 calculate_first_density_matrix 1 7.0 0.046 0.083 6.183 6.188 grid_collocate_task_list 128 9.7 4.718 5.842 4.718 5.842 mp_waitany 11748 13.9 2.997 5.510 2.997 5.510 potential_pw2rs 128 12.3 0.015 0.018 5.411 5.463 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.350 5.426 mp_allgather_i34 2507 14.6 1.796 5.094 1.796 5.094 rs_pw_transfer_RS2PW_140 139 11.5 0.356 0.396 2.591 5.042 mp_alltoall_d11v 2415 14.1 4.187 4.933 4.187 4.933 mp_sum_d 4473 12.2 3.362 4.813 3.362 4.813 dbcsr_complete_redistribute 395 12.7 0.812 1.013 3.387 4.254 qs_energies_init_hamiltonians 11 5.9 0.004 0.031 4.133 4.162 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=200.993000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=787.727273, yerr=1.863082 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/17/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 2.906045E+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 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 954.458112E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57194. MP_Allreduce 11251 986. MP_Sync 168 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_comm_split 82 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.156 1.270 186.738 187.510 qs_mol_dyn_low 1 2.0 0.050 0.191 185.026 185.040 qs_forces 11 3.9 0.015 0.095 184.249 184.305 qs_energies 11 4.9 0.122 0.455 177.495 177.556 scf_env_do_scf 11 5.9 0.005 0.041 157.236 157.236 scf_env_do_scf_inner_loop 116 6.6 0.019 0.058 120.866 120.868 velocity_verlet 10 3.0 0.001 0.001 113.908 113.929 dbcsr_multiply_generic 2485 12.5 0.196 0.201 84.884 85.838 qs_scf_new_mos 116 7.6 0.001 0.001 82.424 82.696 qs_scf_loop_do_ot 116 8.6 0.002 0.004 82.424 82.696 ot_scf_mini 116 9.6 0.013 0.043 78.301 78.618 multiply_cannon 2485 13.5 0.495 0.518 64.904 69.320 multiply_cannon_loop 2485 14.5 0.848 0.874 61.801 63.897 ot_mini 116 10.6 0.001 0.001 44.562 44.886 init_scf_loop 11 6.9 0.025 0.121 36.233 36.234 mp_waitall_1 169034 16.6 26.499 35.490 26.499 35.490 rebuild_ks_matrix 127 8.3 0.001 0.001 31.393 31.857 qs_ks_build_kohn_sham_matrix 127 9.3 0.020 0.036 31.392 31.856 prepare_preconditioner 11 7.9 0.003 0.024 31.608 31.665 make_preconditioner 11 8.9 0.010 0.045 31.604 31.665 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.231 30.662 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.316 28.734 multiply_cannon_multrec 19880 15.5 13.397 16.505 23.820 26.915 multiply_cannon_metrocomm3 19880 15.5 0.059 0.063 16.521 25.844 qs_ot_get_derivative 116 11.6 0.002 0.002 24.918 25.250 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.793 20.755 apply_single 127 13.6 0.001 0.001 19.792 20.755 qs_ot_get_p 127 10.4 0.001 0.001 19.171 19.567 ot_diis_step 116 11.6 0.018 0.018 19.545 19.545 multiply_cannon_sync_h2d 19880 15.5 14.181 15.805 14.181 15.805 make_m2s 4970 13.5 0.080 0.085 15.017 15.798 make_images 4970 14.5 1.153 1.250 14.783 15.561 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.005 15.022 sum_up_and_integrate 127 10.3 0.132 0.155 14.836 14.863 cp_fm_cholesky_invert 11 10.9 14.771 14.781 14.771 14.781 integrate_v_rspace 127 11.3 0.010 0.058 14.704 14.729 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.554 14.591 calculate_rho_elec 127 8.7 0.131 0.146 14.553 14.591 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.985 13.987 init_scf_run 11 5.9 0.013 0.099 13.950 13.950 scf_env_initial_rho_setup 11 6.9 0.004 0.022 13.937 13.950 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.963 10.965 cp_fm_redistribute_end 82 14.4 4.146 10.906 4.160 10.909 cp_fm_diag_elpa_base 82 14.4 6.317 10.310 6.726 10.782 make_images_data 4970 15.5 0.059 0.068 9.283 10.467 dbcsr_mm_accdrv_process 41158 16.2 5.279 6.273 9.885 10.236 hybrid_alltoall_any 5155 16.4 0.429 1.968 8.102 9.719 density_rs2pw 127 9.7 0.006 0.006 7.435 9.358 pw_transfer 1535 11.6 0.085 0.105 9.217 9.343 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.995 9.127 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.798 9.024 multiply_cannon_metrocomm4 17395 15.5 0.062 0.071 3.406 8.971 mp_irecv_dv 49801 16.2 3.283 8.725 3.283 8.725 fft_wrap_pw1pw2_140 519 13.2 0.475 0.519 7.941 8.091 grid_integrate_task_list 127 12.3 7.241 7.770 7.241 7.770 cp_fm_upper_to_full 104 14.5 5.812 7.583 5.812 7.583 cp_fm_cholesky_decompose 22 10.9 7.511 7.565 7.511 7.565 wfi_extrapolate 11 7.9 0.001 0.001 7.490 7.490 fft3d_ps 1281 14.7 2.651 2.870 7.270 7.360 rs_pw_transfer 1038 11.9 0.013 0.014 5.705 7.324 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.270 6.995 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.497 6.502 calculate_dm_sparse 127 9.5 0.001 0.001 6.350 6.444 dbcsr_complete_redistribute 393 12.7 1.205 1.366 4.659 6.415 calculate_first_density_matrix 1 7.0 0.051 0.083 6.163 6.181 grid_collocate_task_list 127 9.7 4.881 5.760 4.881 5.760 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.436 5.564 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.472 5.224 mp_alltoall_d11v 2401 14.1 4.320 5.032 4.320 5.032 potential_pw2rs 127 12.3 0.020 0.022 4.954 4.973 mp_allgather_i34 2485 14.5 1.634 4.661 1.634 4.661 mp_sum_l 7804 13.0 3.260 4.609 3.260 4.609 mp_waitany 11660 13.9 2.784 4.462 2.784 4.462 qs_energies_init_hamiltonians 11 5.9 0.003 0.021 4.399 4.452 mp_sum_d 4444 12.1 2.832 4.078 2.832 4.078 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.343 4.039 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.985 4.014 rs_pw_transfer_RS2PW_140 138 11.5 0.353 0.418 2.368 3.950 mp_alltoall_i22 712 14.1 1.942 3.821 1.942 3.821 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=187.510000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=903.727273, yerr=9.086362 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.138762E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4127 56626. MP_Allreduce 11356 1063. MP_Sync 172 MP_Alltoall 1724 12509604. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_comm_split 84 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.165 0.301 196.888 196.952 qs_mol_dyn_low 1 2.0 0.004 0.010 195.230 195.243 qs_forces 11 3.9 0.026 0.152 194.018 194.026 qs_energies 11 4.9 0.038 0.092 186.696 186.720 scf_env_do_scf 11 5.9 0.064 0.444 166.558 166.565 velocity_verlet 10 3.0 0.001 0.001 127.576 127.624 scf_env_do_scf_inner_loop 118 6.6 0.038 0.088 119.156 119.166 dbcsr_multiply_generic 2529 12.6 0.331 0.493 81.838 82.885 qs_scf_new_mos 118 7.6 0.001 0.001 80.692 80.984 qs_scf_loop_do_ot 118 8.6 0.010 0.025 80.691 80.983 ot_scf_mini 118 9.6 0.007 0.015 76.157 76.429 multiply_cannon 2529 13.6 0.562 0.604 56.087 59.310 multiply_cannon_loop 2529 14.6 1.187 1.219 52.478 54.940 init_scf_loop 11 6.9 0.015 0.043 46.850 46.851 ot_mini 118 10.6 0.001 0.001 43.138 43.392 prepare_preconditioner 11 7.9 0.001 0.003 42.413 42.439 make_preconditioner 11 8.9 0.015 0.040 42.413 42.439 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.003 41.047 multiply_cannon_multrec 30348 15.6 14.443 19.227 27.256 31.493 rebuild_ks_matrix 129 8.3 0.001 0.001 30.794 31.058 qs_ks_build_kohn_sham_matrix 129 9.3 0.023 0.059 30.793 31.058 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.817 28.053 mp_waitall_1 149172 16.7 17.918 27.326 17.918 27.326 qs_ot_get_derivative 118 11.6 0.001 0.002 23.357 23.633 make_m2s 5058 13.6 0.097 0.103 21.097 22.201 make_images 5058 14.6 1.969 2.273 20.786 21.890 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.119 19.809 apply_single 129 13.6 0.001 0.001 19.118 19.808 ot_diis_step 118 11.6 0.018 0.019 19.649 19.651 qs_ot_get_p 129 10.4 0.001 0.001 19.101 19.367 cp_fm_upper_to_full 106 14.7 11.082 16.339 11.082 16.339 cp_fm_cholesky_invert 11 10.9 16.171 16.180 16.171 16.180 multiply_cannon_metrocomm3 30348 15.6 0.047 0.049 6.432 15.869 sum_up_and_integrate 129 10.3 0.149 0.196 15.119 15.149 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.999 15.064 calculate_rho_elec 129 8.7 0.176 0.192 14.998 15.063 integrate_v_rspace 129 11.3 0.016 0.054 14.969 15.012 qs_ot_p2m_diag 84 11.4 0.347 0.394 14.952 15.003 cp_dbcsr_syevd 84 12.4 0.005 0.005 13.661 13.662 init_scf_run 11 5.9 0.004 0.011 13.425 13.430 scf_env_initial_rho_setup 11 6.9 0.026 0.074 13.421 13.430 dbcsr_complete_redistribute 397 12.7 1.544 1.805 9.153 12.983 make_images_data 5058 15.6 0.064 0.068 11.330 12.909 dbcsr_mm_accdrv_process 62780 16.2 7.759 8.691 12.381 12.856 multiply_cannon_sync_h2d 30348 15.6 11.816 12.580 11.816 12.580 hybrid_alltoall_any 5245 16.5 0.530 2.224 9.982 11.871 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.799 11.616 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.562 10.564 cp_fm_redistribute_end 84 14.4 1.832 10.492 1.846 10.499 cp_fm_diag_elpa_base 84 14.4 8.030 9.862 8.616 10.354 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.372 10.074 mp_alltoall_i22 720 14.1 5.979 9.954 5.979 9.954 pw_transfer 1559 11.6 0.089 0.109 9.726 9.828 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.575 9.796 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.496 9.604 density_rs2pw 129 9.7 0.006 0.006 7.308 8.984 fft_wrap_pw1pw2_140 527 13.2 0.490 0.499 8.419 8.552 grid_integrate_task_list 129 12.3 7.541 8.000 7.541 8.000 fft3d_ps 1301 14.7 2.796 2.889 7.706 7.782 wfi_extrapolate 11 7.9 0.001 0.001 7.717 7.717 cp_fm_cholesky_decompose 22 10.9 7.602 7.699 7.602 7.699 calculate_dm_sparse 129 9.5 0.001 0.001 6.912 7.024 rs_pw_transfer 1054 12.0 0.013 0.014 4.952 6.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.344 6.391 multiply_cannon_metrocomm4 25290 15.6 0.077 0.085 2.695 6.343 mp_irecv_dv 76751 16.2 2.550 6.087 2.550 6.087 mp_alltoall_d11v 2429 14.1 4.977 5.862 4.977 5.862 grid_collocate_task_list 129 9.7 5.127 5.838 5.127 5.838 calculate_first_density_matrix 1 7.0 0.023 0.060 5.405 5.444 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.091 5.149 qs_energies_init_hamiltonians 11 5.9 0.013 0.051 4.940 4.963 potential_pw2rs 129 12.3 0.023 0.023 4.798 4.833 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.526 4.610 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.205 4.274 mp_waitany 15064 13.9 2.467 4.208 2.467 4.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=196.952000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1076.636364, yerr=18.281997 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/19/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 5.820057E+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 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.501704E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58308. MP_Allreduce 10985 1176. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.395 0.432 177.552 177.561 qs_mol_dyn_low 1 2.0 0.003 0.003 176.168 176.180 qs_forces 11 3.9 0.004 0.005 175.925 175.932 qs_energies 11 4.9 0.016 0.016 168.357 168.365 scf_env_do_scf 11 5.9 0.001 0.001 148.688 148.694 velocity_verlet 10 3.0 0.001 0.001 113.114 113.126 scf_env_do_scf_inner_loop 116 6.6 0.018 0.022 112.324 112.325 dbcsr_multiply_generic 2485 12.5 0.258 0.319 74.548 75.035 qs_scf_new_mos 116 7.6 0.001 0.001 74.139 74.224 qs_scf_loop_do_ot 116 8.6 0.001 0.001 74.138 74.224 ot_scf_mini 116 9.6 0.003 0.004 69.848 69.918 multiply_cannon 2485 13.5 0.581 0.621 55.440 59.482 multiply_cannon_loop 2485 14.5 0.442 0.454 50.832 51.791 ot_mini 116 10.6 0.001 0.001 39.567 39.649 init_scf_loop 11 6.9 0.000 0.000 36.220 36.222 prepare_preconditioner 11 7.9 0.000 0.000 32.237 32.267 make_preconditioner 11 8.9 0.000 0.000 32.237 32.267 mp_waitall_1 124680 16.7 24.748 32.144 24.748 32.144 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.093 30.375 rebuild_ks_matrix 127 8.3 0.001 0.001 29.528 29.625 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.527 29.624 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.792 26.882 multiply_cannon_multrec 9940 15.5 10.458 14.259 19.064 21.945 qs_ot_get_derivative 116 11.6 0.001 0.002 19.830 19.908 ot_diis_step 116 11.6 0.019 0.020 19.663 19.664 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.298 19.612 apply_single 127 13.6 0.001 0.001 19.298 19.612 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.324 18.772 cp_fm_cholesky_invert 11 10.9 18.539 18.545 18.539 18.545 make_m2s 4970 13.5 0.065 0.070 15.509 17.938 qs_ot_get_p 127 10.4 0.001 0.001 17.719 17.814 make_images 4970 14.5 2.239 2.570 15.203 17.638 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.263 15.312 calculate_rho_elec 127 8.7 0.257 0.266 15.262 15.312 sum_up_and_integrate 127 10.3 0.178 0.187 14.927 14.970 integrate_v_rspace 127 11.3 0.004 0.004 14.749 14.800 qs_ot_p2m_diag 82 11.4 0.489 0.495 14.059 14.075 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.945 12.946 init_scf_run 11 5.9 0.000 0.001 12.424 12.424 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.423 12.424 multiply_cannon_sync_h2d 9940 15.5 11.559 12.017 11.559 12.017 make_images_data 4970 15.5 0.050 0.059 9.227 11.592 hybrid_alltoall_any 5155 16.4 0.838 3.781 9.102 11.430 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.910 9.922 cp_fm_diag_elpa_base 82 14.4 9.658 9.749 9.901 9.912 pw_transfer 1535 11.6 0.085 0.094 9.629 9.672 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.408 9.457 dbcsr_mm_accdrv_process 20590 16.1 2.968 3.968 8.238 8.959 fft_wrap_pw1pw2_140 519 13.2 0.492 0.514 8.282 8.332 grid_integrate_task_list 127 12.3 7.651 8.215 7.651 8.215 cp_fm_cholesky_decompose 22 10.9 8.060 8.152 8.060 8.152 density_rs2pw 127 9.7 0.005 0.006 6.917 7.790 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.698 7.749 fft3d_ps 1281 14.7 2.682 2.767 7.585 7.601 wfi_extrapolate 11 7.9 0.001 0.001 7.272 7.272 mp_allgather_i34 2485 14.5 2.822 6.947 2.822 6.947 multiply_cannon_metrocomm1 9940 15.5 0.028 0.028 3.949 6.451 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.332 6.345 calculate_dm_sparse 127 9.5 0.001 0.001 6.269 6.342 grid_collocate_task_list 127 9.7 5.351 6.026 5.351 6.026 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 5.742 5.743 dbcsr_complete_redistribute 393 12.7 2.146 2.212 5.275 5.701 mp_alltoall_d11v 2401 14.1 4.930 5.627 4.930 5.627 rs_pw_transfer 1038 11.9 0.012 0.013 4.431 5.343 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.176 5.222 calculate_first_density_matrix 1 7.0 0.031 0.031 4.939 4.940 potential_pw2rs 127 12.3 0.026 0.027 4.548 4.562 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.836 4.015 mp_irecv_dv 28618 15.9 1.799 3.947 1.799 3.947 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.573 3.882 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.507 3.854 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.718 3.744 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.679 3.722 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.633 3.642 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.498 3.617 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.360 3.559 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.561000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1394.909091, yerr=37.342285 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_performance_tests/20/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 11.696234E+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 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.066548E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+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 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59142. MP_Allreduce 11002 1514. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.129 0.177 305.356 305.367 qs_mol_dyn_low 1 2.0 0.003 0.003 304.237 304.248 qs_forces 11 3.9 0.006 0.008 303.928 303.930 qs_energies 11 4.9 0.052 0.056 294.519 294.526 scf_env_do_scf 11 5.9 0.001 0.001 268.741 268.752 velocity_verlet 10 3.0 0.001 0.001 217.203 217.238 scf_env_do_scf_inner_loop 117 6.6 0.023 0.028 143.415 143.416 init_scf_loop 11 6.9 0.000 0.000 125.074 125.075 prepare_preconditioner 11 7.9 0.000 0.000 119.857 119.887 make_preconditioner 11 8.9 0.000 0.000 119.857 119.887 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.207 117.007 qs_scf_new_mos 117 7.6 0.001 0.001 92.301 92.454 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.300 92.453 dbcsr_multiply_generic 2507 12.6 0.256 0.263 86.850 87.564 ot_scf_mini 117 9.6 0.004 0.004 87.442 87.537 cp_fm_upper_to_full 105 14.8 53.240 75.769 53.240 75.769 multiply_cannon 2507 13.6 0.708 0.756 61.612 62.158 multiply_cannon_loop 2507 14.6 0.471 0.481 57.709 59.459 ot_mini 117 10.6 0.001 0.001 46.035 46.145 dbcsr_complete_redistribute 395 12.7 4.004 4.065 29.287 42.045 copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.923 38.731 rebuild_ks_matrix 128 8.3 0.001 0.001 38.606 38.724 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 38.606 38.723 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.605 36.352 qs_ks_update_qs_env 128 7.6 0.001 0.001 35.529 35.633 mp_alltoall_i22 716 14.1 21.397 34.076 21.397 34.076 mp_waitall_1 103674 16.8 29.767 34.075 29.767 34.075 cp_fm_cholesky_invert 11 10.9 33.771 33.778 33.771 33.778 qs_ot_get_p 128 10.4 0.001 0.001 25.767 25.854 qs_ot_get_derivative 117 11.6 0.002 0.002 24.900 24.986 qs_ot_p2m_diag 83 11.4 0.878 0.883 21.677 21.707 make_m2s 5014 13.6 0.075 0.078 20.465 21.623 multiply_cannon_metrocomm3 10028 15.6 0.023 0.024 19.819 21.365 make_images 5014 14.6 3.752 3.844 19.984 21.144 ot_diis_step 117 11.6 0.022 0.023 21.091 21.091 qs_rho_update_rho_low 128 7.7 0.001 0.001 20.807 20.824 calculate_rho_elec 128 8.7 0.483 0.484 20.807 20.823 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.277 20.626 apply_single 128 13.6 0.001 0.001 20.277 20.626 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.952 19.954 multiply_cannon_multrec 10028 15.6 10.571 12.321 19.536 19.756 sum_up_and_integrate 128 10.3 0.321 0.323 19.580 19.662 integrate_v_rspace 128 11.3 0.004 0.004 19.259 19.339 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.750 16.750 cp_fm_diag_elpa_base 83 14.4 12.387 13.858 16.745 16.745 multiply_cannon_sync_h2d 10028 15.6 15.662 15.682 15.662 15.682 init_scf_run 11 5.9 0.000 0.001 15.059 15.059 scf_env_initial_rho_setup 11 6.9 0.000 0.001 15.058 15.059 hybrid_alltoall_any 5200 16.5 1.298 3.040 11.306 13.380 make_images_data 5014 15.6 0.058 0.063 11.132 13.158 pw_transfer 1547 11.6 0.093 0.094 12.413 12.420 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 12.178 12.185 fft_wrap_pw1pw2_140 523 13.2 0.542 0.545 10.812 10.825 dbcsr_mm_accdrv_process 20762 16.1 3.952 6.052 8.725 10.520 fft3d_ps 1291 14.7 2.740 2.746 10.215 10.226 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.505 9.574 wfi_extrapolate 11 7.9 0.001 0.001 9.183 9.183 mp_alltoall_d11v 2415 14.1 8.060 8.992 8.060 8.992 cp_fm_cholesky_decompose 22 10.9 8.942 8.980 8.942 8.980 grid_integrate_task_list 128 12.3 8.566 8.715 8.566 8.715 density_rs2pw 128 9.7 0.005 0.005 8.398 8.545 qs_energies_init_hamiltonians 11 5.9 0.015 0.019 8.221 8.224 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.726 7.785 calculate_dm_sparse 128 9.5 0.001 0.001 6.969 7.041 grid_collocate_task_list 128 9.7 6.357 6.377 6.357 6.377 rs_scatter_matrices 139 9.7 3.616 4.536 6.025 6.254 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.049 6.122 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=305.367000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2744.454545, yerr=155.430992 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 1.262146E+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 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. 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 0.207 0.360 89.378 89.429 qs_energies 1 2.0 0.000 0.000 87.112 87.179 ls_scf 1 3.0 0.003 0.021 85.942 86.007 dbcsr_multiply_generic 111 6.7 0.015 0.023 72.675 72.806 multiply_cannon 111 7.7 0.017 0.020 55.840 57.082 multiply_cannon_loop 111 8.7 0.210 0.226 52.439 53.684 ls_scf_main 1 4.0 0.000 0.000 52.447 52.450 density_matrix_trs4 2 5.0 0.002 0.003 46.782 46.873 ls_scf_init_scf 1 4.0 0.013 0.046 30.409 30.411 ls_scf_init_matrix_S 1 5.0 0.002 0.019 27.529 27.583 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.275 25.292 mp_waitall_1 11031 10.9 22.509 25.196 22.509 25.196 multiply_cannon_multrec 2664 9.7 8.153 8.896 15.449 17.144 multiply_cannon_sync_h2d 2664 9.7 13.623 15.692 13.623 15.692 make_m2s 222 7.7 0.008 0.011 13.131 13.657 make_images 222 8.7 0.098 0.108 13.109 13.638 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.687 12.951 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.497 8.835 make_images_data 222 9.7 0.004 0.005 7.654 8.291 hybrid_alltoall_any 227 10.6 0.215 1.845 6.615 8.146 dbcsr_mm_accdrv_process 4760 10.4 0.511 0.614 6.912 7.871 dbcsr_mm_accdrv_process_sort 4760 11.4 6.197 7.072 6.197 7.072 calculate_norms 4752 9.8 5.517 6.110 5.517 6.110 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.037 5.229 mp_sum_l 807 5.4 3.617 5.054 3.617 5.054 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.054 3.625 mp_irecv_dv 6231 10.9 2.036 3.603 2.036 3.603 make_images_sizes 222 9.7 0.000 0.000 0.781 3.594 mp_alltoall_i44 222 10.7 0.781 3.593 0.781 3.593 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.369 3.436 arnoldi_extremal 4 6.8 0.000 0.000 3.260 3.280 arnoldi_normal_ev 4 7.8 0.008 0.048 3.260 3.280 ls_scf_post 1 4.0 0.007 0.057 3.083 3.149 build_subspace 16 8.4 0.009 0.012 3.124 3.126 ls_scf_initial_guess 1 5.0 0.000 0.000 2.866 2.940 ls_scf_qs_atomic_guess 1 6.0 0.010 0.108 2.866 2.940 ls_scf_store_result 1 5.0 0.000 0.000 2.851 2.885 dbcsr_special_finalize 555 9.7 0.005 0.006 2.340 2.825 dbcsr_merge_single_wm 555 10.7 0.453 0.585 2.333 2.816 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.815 2.816 rebuild_ks_matrix 3 7.3 0.000 0.000 2.806 2.807 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.806 2.807 make_images_pack 222 9.7 2.210 2.626 2.212 2.628 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.319 2.567 dbcsr_sort_data 658 11.4 2.138 2.554 2.138 2.554 ls_scf_dm_to_ks 2 5.0 0.016 0.160 2.404 2.478 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.467 2.069 2.469 mp_sum_d 1057 6.0 1.903 2.380 1.903 2.380 buffer_matrices_ensure_size 222 8.7 1.751 2.083 1.751 2.083 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=89.429000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 2.111570E+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 266696. MP_Allreduce 3058 10339. 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 0.446 1.210 96.325 96.708 qs_energies 1 2.0 0.000 0.000 94.011 94.029 ls_scf 1 3.0 0.005 0.015 91.986 92.003 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.792 76.101 multiply_cannon 111 7.7 0.027 0.043 53.402 57.971 ls_scf_main 1 4.0 0.000 0.000 55.196 55.202 multiply_cannon_loop 111 8.7 0.116 0.123 50.093 53.822 density_matrix_trs4 2 5.0 0.002 0.003 49.462 49.630 ls_scf_init_scf 1 4.0 0.018 0.027 32.773 32.794 ls_scf_init_matrix_S 1 5.0 0.001 0.004 30.343 30.439 mp_waitall_1 9105 10.9 21.401 30.319 21.401 30.319 matrix_sqrt_Newton_Schulz 2 6.5 0.004 0.028 27.768 27.783 multiply_cannon_multrec 1332 9.7 13.102 16.333 22.298 26.717 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.922 21.087 make_m2s 222 7.7 0.006 0.007 15.282 15.965 make_images 222 8.7 1.573 1.929 15.252 15.936 dbcsr_mm_accdrv_process 4041 10.4 0.296 0.501 8.796 10.382 dbcsr_mm_accdrv_process_sort 4041 11.4 8.369 9.928 8.369 9.928 make_images_data 222 9.7 0.004 0.004 8.833 9.769 hybrid_alltoall_any 227 10.6 0.520 2.455 8.362 9.406 mp_sum_l 807 5.4 6.053 9.295 6.053 9.295 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.222 7.724 mp_irecv_dv 3311 11.0 3.203 7.663 3.203 7.663 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.576 7.159 calculate_norms 2376 9.8 6.011 6.720 6.011 6.720 multiply_cannon_sync_h2d 1332 9.7 4.788 6.068 4.788 6.068 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.026 5.197 arnoldi_extremal 4 6.8 0.001 0.004 5.001 5.028 arnoldi_normal_ev 4 7.8 0.016 0.106 5.000 5.027 build_subspace 16 8.4 0.014 0.023 4.508 4.523 ls_scf_post 1 4.0 0.013 0.056 4.011 4.030 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.134 3.365 ls_scf_store_result 1 5.0 0.000 0.000 3.228 3.326 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.277 3.304 dbcsr_matrix_vector_mult_local 304 10.0 2.726 3.210 2.728 3.212 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.971 2.973 rebuild_ks_matrix 3 7.3 0.000 0.000 2.958 2.960 qs_ks_build_kohn_sham_matrix 3 8.3 0.161 0.436 2.958 2.960 ls_scf_dm_to_ks 2 5.0 0.001 0.015 2.625 2.713 ls_scf_initial_guess 1 5.0 0.000 0.000 2.412 2.507 ls_scf_qs_atomic_guess 1 6.0 0.012 0.102 2.412 2.507 mp_allgather_i34 111 8.7 1.010 2.466 1.010 2.466 make_images_pack 222 9.7 2.034 2.381 2.036 2.384 mp_sum_d 1055 6.0 1.382 2.119 1.382 2.119 dbcsr_sort_data 436 11.2 1.822 2.045 1.822 2.045 qs_energies_init_hamiltonians 1 3.0 0.011 0.028 2.019 2.040 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=96.708000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 2.684813E+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 265470. MP_Allreduce 3058 11181. 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 0.244 0.803 101.751 101.753 qs_energies 1 2.0 0.000 0.000 98.653 98.696 ls_scf 1 3.0 0.003 0.021 95.969 96.003 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.495 77.794 multiply_cannon 111 7.7 0.044 0.094 53.731 58.303 ls_scf_main 1 4.0 0.000 0.000 57.340 57.346 multiply_cannon_loop 111 8.7 0.100 0.106 50.147 53.756 density_matrix_trs4 2 5.0 0.002 0.003 51.316 51.505 ls_scf_init_scf 1 4.0 0.012 0.062 34.315 34.347 mp_waitall_1 7281 11.0 24.415 34.327 24.415 34.327 ls_scf_init_matrix_S 1 5.0 0.007 0.058 31.362 31.487 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.723 27.734 multiply_cannon_multrec 888 9.7 12.588 15.126 21.498 24.904 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.485 23.424 make_m2s 222 7.7 0.006 0.007 17.165 18.339 make_images 222 8.7 1.968 2.291 17.127 18.301 hybrid_alltoall_any 227 10.6 0.619 2.868 9.622 10.980 make_images_data 222 9.7 0.003 0.004 9.823 10.867 dbcsr_mm_accdrv_process 3754 10.4 0.406 1.031 8.439 9.730 dbcsr_mm_accdrv_process_sort 3754 11.4 7.657 8.834 7.657 8.834 mp_sum_l 807 5.4 5.169 8.470 5.169 8.470 multiply_cannon_sync_h2d 888 9.7 6.014 7.252 6.014 7.252 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.471 7.219 mp_irecv_dv 2335 11.1 2.456 7.171 2.456 7.171 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.729 6.822 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.860 6.645 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.610 5.810 arnoldi_extremal 4 6.8 0.000 0.000 5.096 5.117 arnoldi_normal_ev 4 7.8 0.004 0.017 5.096 5.117 build_subspace 16 8.4 0.014 0.020 4.787 4.794 calculate_norms 1584 9.8 4.322 4.668 4.322 4.668 ls_scf_post 1 4.0 0.018 0.178 4.311 4.364 mp_allgather_i34 111 8.7 1.413 3.916 1.413 3.916 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.426 3.761 dbcsr_matrix_vector_mult_local 304 10.0 3.002 3.573 3.004 3.575 ls_scf_store_result 1 5.0 0.000 0.000 3.338 3.430 ls_scf_initial_guess 1 5.0 0.000 0.000 2.933 3.029 ls_scf_qs_atomic_guess 1 6.0 0.216 0.407 2.933 3.029 ls_scf_dm_to_ks 2 5.0 0.001 0.011 2.884 2.982 qs_energies_init_hamiltonians 1 3.0 0.143 0.258 2.675 2.877 mp_sum_d 1055 6.0 1.912 2.756 1.912 2.756 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.607 2.608 rebuild_ks_matrix 3 7.3 0.000 0.000 2.588 2.590 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.048 2.588 2.590 rs_pw_transfer 27 10.4 0.000 0.000 1.770 2.272 dbcsr_sort_data 325 11.1 1.899 2.159 1.899 2.159 make_images_pack 222 9.7 1.825 2.127 1.828 2.129 mp_waitany 462 12.2 1.616 2.107 1.616 2.107 rs_pw_transfer_RS2PW_150 5 9.2 0.038 0.045 1.583 2.085 make_images_sizes 222 9.7 0.000 0.000 1.012 2.053 mp_alltoall_i44 222 10.7 1.011 2.053 1.011 2.053 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=101.753000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2166.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 3.318796E+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 266696. MP_Allreduce 3058 13371. 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 0.205 0.655 102.320 102.326 qs_energies 1 2.0 0.000 0.000 99.325 99.331 ls_scf 1 3.0 0.000 0.002 96.858 96.888 dbcsr_multiply_generic 111 6.7 0.016 0.018 79.581 79.844 ls_scf_main 1 4.0 0.000 0.000 58.800 58.801 multiply_cannon 111 7.7 0.051 0.095 52.580 57.629 density_matrix_trs4 2 5.0 0.002 0.003 52.629 52.746 multiply_cannon_loop 111 8.7 0.114 0.126 47.469 51.039 ls_scf_init_scf 1 4.0 0.025 0.100 34.810 34.835 ls_scf_init_matrix_S 1 5.0 0.006 0.047 33.228 33.341 mp_waitall_1 6369 11.0 23.367 30.379 23.367 30.379 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.599 29.612 multiply_cannon_multrec 1332 9.7 14.087 17.689 22.337 25.183 make_m2s 222 7.7 0.006 0.008 21.080 22.544 make_images 222 8.7 3.139 3.611 21.030 22.496 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.798 17.961 make_images_data 222 9.7 0.004 0.004 11.742 13.383 hybrid_alltoall_any 227 10.6 0.797 3.766 11.213 13.068 dbcsr_mm_accdrv_process 3641 10.4 0.318 0.880 7.882 9.549 dbcsr_mm_accdrv_process_sort 3641 11.4 7.083 8.531 7.083 8.531 mp_sum_l 807 5.4 4.397 7.651 4.397 7.651 multiply_cannon_sync_h2d 1332 9.7 5.466 6.126 5.466 6.126 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.079 6.031 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.350 5.961 mp_irecv_dv 3229 10.9 2.058 5.959 2.058 5.959 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.214 5.390 arnoldi_extremal 4 6.8 0.000 0.000 5.203 5.217 arnoldi_normal_ev 4 7.8 0.002 0.006 5.203 5.217 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.657 5.215 build_subspace 16 8.4 0.014 0.021 4.863 4.868 mp_allgather_i34 111 8.7 2.228 4.670 2.228 4.670 calculate_norms 2376 9.8 4.191 4.544 4.191 4.544 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.569 3.845 dbcsr_matrix_vector_mult_local 304 10.0 3.169 3.663 3.172 3.664 dbcsr_sort_data 658 11.4 3.106 3.486 3.106 3.486 dbcsr_special_finalize 555 9.7 0.006 0.007 2.847 3.258 ls_scf_post 1 4.0 0.000 0.002 3.248 3.253 dbcsr_merge_single_wm 555 10.7 0.538 0.673 2.839 3.250 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.076 3.121 ls_scf_store_result 1 5.0 0.000 0.000 2.983 3.047 qs_energies_init_hamiltonians 1 3.0 0.065 0.132 2.457 2.613 dbcsr_data_release 10477 10.7 1.581 2.388 1.581 2.388 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.215 2.216 rebuild_ks_matrix 3 7.3 0.000 0.000 2.191 2.193 qs_ks_build_kohn_sham_matrix 3 8.3 0.010 0.079 2.191 2.193 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=102.326000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2725.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 4.635681E+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 265558. MP_Allreduce 3049 15663. 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 0.095 0.156 98.990 98.991 qs_energies 1 2.0 0.000 0.000 97.798 97.805 ls_scf 1 3.0 0.000 0.000 95.447 95.457 dbcsr_multiply_generic 111 6.7 0.017 0.018 76.458 76.631 ls_scf_main 1 4.0 0.000 0.000 61.023 61.024 multiply_cannon 111 7.7 0.113 0.179 54.414 59.935 density_matrix_trs4 2 5.0 0.002 0.003 53.796 53.879 multiply_cannon_loop 111 8.7 0.070 0.083 49.774 51.573 ls_scf_init_scf 1 4.0 0.011 0.017 30.823 30.829 mp_waitall_1 5436 11.0 25.073 30.519 25.073 30.519 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.302 29.342 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.127 27.142 multiply_cannon_multrec 444 9.7 13.969 16.197 21.024 24.205 make_m2s 222 7.7 0.004 0.005 17.252 19.825 make_images 222 8.7 3.714 4.419 17.190 19.765 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.348 15.568 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.016 14.106 make_images_data 222 9.7 0.003 0.004 9.514 12.026 hybrid_alltoall_any 227 10.6 0.791 3.781 9.266 11.753 multiply_cannon_sync_h2d 444 9.7 6.569 8.769 6.569 8.769 dbcsr_mm_accdrv_process 3003 10.4 0.200 0.546 6.754 7.834 dbcsr_mm_accdrv_process_sort 3003 11.4 6.393 7.487 6.393 7.487 mp_allgather_i34 111 8.7 2.812 6.960 2.812 6.960 arnoldi_extremal 4 6.8 0.000 0.000 5.831 5.867 arnoldi_normal_ev 4 7.8 0.002 0.005 5.831 5.867 build_subspace 16 8.4 0.015 0.020 5.434 5.442 mp_sum_l 807 5.4 2.918 5.197 2.918 5.197 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.526 4.689 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.142 4.335 dbcsr_matrix_vector_mult_local 304 10.0 3.621 4.094 3.623 4.096 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.626 3.954 mp_irecv_dv 1241 11.2 1.606 3.933 1.606 3.933 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.933 3.854 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.669 3.765 calculate_norms 792 9.8 3.542 3.701 3.542 3.701 ls_scf_post 1 4.0 0.000 0.000 3.600 3.607 ls_scf_store_result 1 5.0 0.000 0.000 3.354 3.385 make_images_sizes 222 9.7 0.000 0.000 1.100 3.150 mp_alltoall_i44 222 10.7 1.100 3.149 1.100 3.149 qs_energies_init_hamiltonians 1 3.0 0.002 0.009 2.336 2.336 dbcsr_finalize 304 7.8 0.062 0.078 2.188 2.258 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.245 2.246 rebuild_ks_matrix 3 7.3 0.000 0.000 2.210 2.211 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.210 2.211 dbcsr_merge_all 275 8.9 0.471 0.526 2.040 2.092 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.991000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3687.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/c17f64ee903975497a1c6c096a904aa8b2310d59_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 8.713974E+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 284111. MP_Allreduce 3043 21950. 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 0.127 0.292 110.640 110.640 qs_energies 1 2.0 0.000 0.000 108.835 108.846 ls_scf 1 3.0 0.000 0.000 105.845 105.856 dbcsr_multiply_generic 111 6.7 0.024 0.026 78.470 78.583 ls_scf_main 1 4.0 0.000 0.000 65.479 65.480 density_matrix_trs4 2 5.0 0.002 0.003 56.201 56.264 multiply_cannon 111 7.7 0.128 0.247 51.092 53.110 multiply_cannon_loop 111 8.7 0.067 0.069 47.618 48.520 ls_scf_init_scf 1 4.0 0.021 0.021 36.365 36.366 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.413 34.429 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.580 31.596 mp_waitall_1 4527 11.1 22.311 25.480 22.311 25.480 make_m2s 222 7.7 0.005 0.005 23.909 24.896 make_images 222 8.7 4.580 4.972 23.803 24.789 multiply_cannon_multrec 444 9.7 17.879 18.520 22.641 23.382 hybrid_alltoall_any 227 10.6 1.661 3.629 12.900 15.940 make_images_data 222 9.7 0.003 0.003 13.138 15.611 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.403 12.253 multiply_cannon_sync_h2d 444 9.7 8.847 8.874 8.847 8.874 arnoldi_extremal 4 6.8 0.000 0.000 7.294 7.370 arnoldi_normal_ev 4 7.8 0.024 0.073 7.294 7.370 build_subspace 16 8.4 0.026 0.037 6.704 6.719 dbcsr_mm_accdrv_process 1814 10.4 0.239 0.343 4.597 5.887 dbcsr_matrix_vector_mult 304 9.0 0.016 0.032 5.328 5.471 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.242 5.336 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.018 5.283 dbcsr_matrix_vector_mult_local 304 10.0 4.879 5.166 4.882 5.168 dbcsr_mm_accdrv_process_sort 1814 11.4 4.111 4.240 4.111 4.240 ls_scf_post 1 4.0 0.000 0.000 4.001 4.011 make_images_sizes 222 9.7 0.000 0.000 1.439 3.542 mp_alltoall_i44 222 10.7 1.439 3.541 1.439 3.541 mp_allgather_i34 111 8.7 1.101 3.459 1.101 3.459 ls_scf_store_result 1 5.0 0.000 0.000 3.400 3.408 calculate_norms 792 9.8 3.243 3.285 3.243 3.285 dbcsr_finalize 304 7.8 0.082 0.089 3.082 3.118 qs_energies_init_hamiltonians 1 3.0 0.009 0.016 2.959 2.959 dbcsr_merge_all 275 8.9 0.893 0.916 2.869 2.899 dbcsr_complete_redistribute 5 7.6 1.435 1.472 2.764 2.873 dbcsr_data_release 12724 10.6 2.341 2.841 2.341 2.841 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.627 2.629 compute_matrix_preconditioner 1 6.0 0.002 0.002 2.585 2.593 rebuild_ks_matrix 3 7.3 0.000 0.000 2.561 2.563 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.561 2.563 matrix_ls_to_qs 2 6.0 0.000 0.000 2.407 2.541 dbcsr_sort_data 325 11.1 2.441 2.503 2.441 2.503 dbcsr_new_transposed 4 7.5 0.332 0.428 2.475 2.490 dbcsr_frobenius_norm 74 6.6 2.056 2.138 2.193 2.234 dbcsr_redistribute 4 8.5 1.370 1.424 2.114 2.218 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=110.640000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6803.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: c17f64ee903975497a1c6c096a904aa8b2310d59 Summary: empty Status: OK