=== 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: a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/01 job id: 47568976 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/02 job id: 47568977 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/03 job id: 47568978 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/04 job id: 47568979 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/05 job id: 47568980 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/06 job id: 47568981 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/07 job id: 47568982 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/08 job id: 47568983 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/09 job id: 47568984 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/10 job id: 47568985 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/11 job id: 47568986 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/12 job id: 47568987 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/13 job id: 47568988 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/14 job id: 47568989 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/15 job id: 47568990 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/16 job id: 47568991 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/17 job id: 47568992 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/18 job id: 47568993 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/19 job id: 47568994 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/20 job id: 47568995 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/21 job id: 47568996 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/22 job id: 47568997 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/23 job id: 47568999 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/24 job id: 47569000 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/25 job id: 47569001 --- 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/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/26 job id: 47569002 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/27 job id: 47569003 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.035 135.314 135.315 farming_run 1 2.0 134.626 134.628 135.274 135.276 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.463030E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 114.729 114.729 qs_energies 1 2.0 0.000 0.000 114.545 114.548 mp2_main 1 3.0 0.000 0.000 112.457 112.460 mp2_gpw_main 1 4.0 0.019 0.025 111.457 111.460 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.552 92.688 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.779 54.914 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.166 41.215 46.057 get_2c_integrals 1 6.0 0.008 0.011 36.990 37.603 integrate_v_rspace 273 8.0 0.438 0.452 24.644 29.117 pw_transfer 6555 10.6 0.377 0.392 27.402 28.004 fft_wrap_pw1pw2 5465 11.4 0.048 0.051 26.032 26.471 grid_integrate_task_list 273 9.0 20.467 25.351 20.467 25.351 fft_wrap_pw1pw2_100 2178 12.4 1.215 1.421 23.554 24.021 compute_2c_integrals 1 7.0 0.002 0.002 19.692 19.693 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.934 19.431 mp2_eri_2c_integrate_gpw 1 9.0 2.369 2.425 18.932 19.427 rpa_ri_compute_en 1 5.0 0.019 0.022 18.794 18.907 cp_fm_cholesky_decompose 12 8.2 17.231 17.867 17.231 17.867 cholesky_decomp 1 7.0 0.000 0.000 16.138 16.771 fft3d_s 5443 13.4 16.127 16.389 16.150 16.412 ao_to_mo_and_store_B_mult_1 272 7.0 10.725 15.295 10.725 15.295 calculate_wavefunction 272 8.0 5.389 5.466 12.487 13.177 rpa_num_int 1 6.0 0.000 0.000 10.601 10.610 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.586 10.596 calc_mat_Q 8 8.0 0.000 0.000 9.454 9.542 contract_S_to_Q 8 9.0 0.000 0.000 8.874 8.961 calc_potential_gpw 544 9.5 0.005 0.006 8.261 8.642 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.242 8.557 parallel_gemm_fm 14 9.1 0.000 0.000 8.464 8.557 parallel_gemm_fm_cosma 14 10.1 8.464 8.557 8.464 8.557 potential_pw2rs 545 10.0 0.108 0.110 7.701 8.367 create_integ_mat 1 6.0 0.013 0.028 7.962 7.972 collocate_single_gaussian 272 10.0 0.039 0.042 7.510 7.779 array2fm 1 7.0 0.000 0.000 6.876 7.382 pw_scatter_s 2720 13.7 4.413 4.597 4.413 4.597 pw_gather_s 2722 13.2 3.868 4.174 3.868 4.174 array2fm_buffer_send 1 8.0 2.976 3.152 2.976 3.152 pw_poisson_solve 545 10.5 1.107 1.146 2.182 2.327 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.460442, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2809.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.038 399.470 399.472 farming_run 1 2.0 397.966 397.974 399.428 399.432 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.226703E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 11759824. 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 0.009 0.030 210.609 210.610 qs_energies 1 2.0 0.000 0.000 210.337 210.358 scf_env_do_scf 1 3.0 0.000 0.000 107.723 107.723 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.853 106.869 rebuild_ks_matrix 4 6.0 0.000 0.000 106.515 106.524 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 106.515 106.524 hfx_ks_matrix 4 8.0 0.001 0.001 106.137 106.142 integrate_four_center 4 9.0 0.143 0.458 106.136 106.141 mp2_main 1 3.0 0.000 0.000 102.323 102.345 mp2_gpw_main 1 4.0 0.034 0.077 101.461 101.483 integrate_four_center_main 4 10.0 0.113 0.536 97.408 100.787 integrate_four_center_bin 264 11.0 97.295 100.785 97.295 100.785 init_scf_loop 1 4.0 0.000 0.000 93.187 93.188 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.536 75.684 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.075 55.219 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.160 41.793 46.802 integrate_v_rspace 95 8.0 0.396 0.565 28.177 32.994 pw_transfer 2240 10.6 0.146 0.190 29.879 30.275 fft_wrap_pw1pw2 1868 11.4 0.019 0.024 28.894 29.320 mp2_ri_gpw_compute_en 1 5.0 0.059 0.078 26.780 29.018 grid_integrate_task_list 95 9.0 23.475 28.501 23.475 28.501 fft_wrap_pw1pw2_100 730 12.4 1.270 1.513 26.610 27.101 ao_to_mo_and_store_B_mult_1 91 7.0 10.610 25.930 10.610 25.930 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.824 1.892 24.964 24.975 get_2c_integrals 1 6.0 0.001 0.008 20.378 20.400 compute_2c_integrals 1 7.0 0.003 0.004 19.364 19.374 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 18.817 19.234 mp2_eri_2c_integrate_gpw 1 9.0 1.738 1.888 18.815 19.232 fft3d_s 1823 13.4 18.424 18.715 18.438 18.728 scf_env_do_scf_inner_loop 4 4.0 0.007 0.345 14.535 14.535 calculate_wavefunction 91 8.0 2.013 2.038 9.731 9.953 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.599 8.775 9.438 potential_pw2rs 186 10.0 0.034 0.035 8.623 9.145 local_gemm 172 8.0 8.218 8.865 8.218 8.865 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.221 8.573 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.515 7.971 8.318 calc_potential_gpw 182 9.5 0.002 0.003 7.897 8.197 collocate_single_gaussian 91 10.0 0.017 0.019 7.865 8.107 mp2_ri_gpw_compute_en_ener 172 7.0 6.350 6.430 6.350 6.430 mp_sendrecv_dm3 2068 8.0 6.005 6.362 6.005 6.362 pw_gather_s 912 13.2 4.891 5.349 4.891 5.349 mp_sync 37 10.5 3.408 5.313 3.408 5.313 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.452606, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 451.919872E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 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 0.015 0.027 52.564 52.565 qs_mol_dyn_low 1 2.0 0.003 0.003 52.281 52.288 qs_forces 11 3.9 0.002 0.002 52.195 52.197 qs_energies 11 4.9 0.001 0.001 50.677 50.682 scf_env_do_scf 11 5.9 0.000 0.001 43.355 43.356 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.194 41.195 dbcsr_multiply_generic 2286 12.5 0.094 0.100 31.358 31.741 qs_scf_new_mos 108 7.5 0.000 0.001 30.113 30.376 qs_scf_loop_do_ot 108 8.5 0.000 0.001 30.112 30.376 ot_scf_mini 108 9.5 0.002 0.002 28.614 28.792 multiply_cannon 2286 13.5 0.187 0.207 25.892 27.292 multiply_cannon_loop 2286 14.5 1.446 1.524 25.094 26.551 velocity_verlet 10 3.0 0.005 0.017 24.017 24.018 ot_mini 108 10.5 0.001 0.001 16.652 16.904 qs_ot_get_derivative 108 11.5 0.001 0.001 13.923 14.105 mp_waitall_1 245248 16.5 6.882 13.443 6.882 13.443 multiply_cannon_multrec 54864 15.5 4.538 6.908 8.994 12.765 multiply_cannon_metrocomm3 54864 15.5 0.071 0.078 4.894 12.131 rebuild_ks_matrix 119 8.3 0.000 0.000 8.400 8.535 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.399 8.535 qs_ot_get_p 119 10.4 0.001 0.001 7.702 7.965 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.402 7.525 multiply_cannon_sync_h2d 54864 15.5 6.279 6.740 6.279 6.740 init_scf_run 11 5.9 0.000 0.001 5.992 5.992 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.992 5.992 dbcsr_mm_accdrv_process 76910 16.1 1.036 1.666 4.375 5.952 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.295 5.342 sum_up_and_integrate 119 10.3 0.012 0.014 4.954 4.961 mp_sum_l 7287 12.8 3.109 4.951 3.109 4.951 integrate_v_rspace 119 11.3 0.002 0.003 4.942 4.950 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.465 4.934 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.800 4.866 calculate_rho_elec 119 8.7 0.012 0.017 4.799 4.865 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.624 4.625 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.459 4.562 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.317 4.318 jit_kernel_multiply 13 15.8 3.283 4.283 3.283 4.283 cp_fm_redistribute_end 50 14.0 2.200 4.276 2.212 4.282 cp_fm_diag_elpa_base 50 14.0 2.062 4.146 2.067 4.156 calculate_first_density_matrix 1 7.0 0.000 0.000 3.849 3.851 calculate_dm_sparse 119 9.5 0.000 0.001 3.442 3.569 rs_pw_transfer 974 11.9 0.012 0.013 3.323 3.474 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.985 3.189 apply_single 119 13.6 0.000 0.000 2.985 3.189 density_rs2pw 119 9.7 0.004 0.005 2.809 2.917 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.816 2.818 ot_diis_step 108 11.5 0.006 0.006 2.618 2.618 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.566 2.602 pw_transfer 1439 11.6 0.052 0.060 2.223 2.332 potential_pw2rs 119 12.3 0.004 0.004 2.270 2.307 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 2.147 2.259 acc_transpose_blocks 54864 15.5 0.210 0.231 1.703 2.173 init_scf_loop 11 6.9 0.000 0.000 2.131 2.131 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.116 2.125 make_m2s 4572 13.5 0.054 0.057 2.045 2.120 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.039 2.097 grid_integrate_task_list 119 12.3 2.000 2.091 2.000 2.091 wfi_extrapolate 11 7.9 0.001 0.001 2.062 2.062 make_images 4572 14.5 0.133 0.138 1.962 2.036 fft3d_ps 1201 14.6 0.371 0.479 1.789 1.896 fft_wrap_pw1pw2_140 487 13.2 0.186 0.206 1.670 1.779 multiply_cannon_metrocomm1 54864 15.5 0.055 0.060 1.008 1.719 mp_sum_d 4135 12.0 1.016 1.637 1.016 1.637 mp_alltoall_d11v 2130 13.8 1.387 1.559 1.387 1.559 mp_waitany 12084 13.8 1.293 1.481 1.293 1.481 grid_collocate_task_list 119 9.7 1.358 1.424 1.358 1.424 acc_transpose_blocks_kernels 54864 16.5 0.227 0.356 0.799 1.138 mp_alltoall_z22v 1201 16.6 1.015 1.101 1.015 1.101 prepare_preconditioner 11 7.9 0.000 0.000 1.043 1.073 make_preconditioner 11 8.9 0.000 0.000 1.043 1.073 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.048 1.061 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.565000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 485.728256E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1550568. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.027 42.170 42.171 qs_mol_dyn_low 1 2.0 0.003 0.003 41.953 41.962 qs_forces 11 3.9 0.002 0.003 41.881 41.883 qs_energies 11 4.9 0.001 0.002 40.132 40.136 scf_env_do_scf 11 5.9 0.000 0.001 33.691 33.691 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.995 30.996 dbcsr_multiply_generic 2286 12.5 0.101 0.104 23.151 23.505 qs_scf_new_mos 108 7.5 0.001 0.001 21.100 21.353 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.099 21.353 ot_scf_mini 108 9.5 0.002 0.003 20.191 20.367 velocity_verlet 10 3.0 0.001 0.001 19.283 19.284 multiply_cannon 2286 13.5 0.208 0.218 17.629 19.168 multiply_cannon_loop 2286 14.5 0.912 0.980 16.467 18.135 ot_mini 108 10.5 0.001 0.001 12.429 12.668 mp_waitall_1 200699 16.5 6.227 11.580 6.227 11.580 qs_ot_get_derivative 108 11.5 0.001 0.001 9.952 10.133 multiply_cannon_metrocomm3 27432 15.5 0.067 0.071 4.372 9.755 multiply_cannon_multrec 27432 15.5 1.996 4.542 6.791 9.645 rebuild_ks_matrix 119 8.3 0.000 0.000 7.596 7.732 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.595 7.732 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.712 6.836 dbcsr_mm_accdrv_process 47894 16.0 3.776 6.186 4.724 6.678 init_scf_run 11 5.9 0.000 0.001 5.092 5.092 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.091 5.092 qs_ot_get_p 119 10.4 0.001 0.001 4.828 5.059 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.810 4.988 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.390 4.573 apply_single 119 13.6 0.000 0.000 3.389 4.573 sum_up_and_integrate 119 10.3 0.025 0.028 4.553 4.559 integrate_v_rspace 119 11.3 0.002 0.003 4.528 4.535 mp_sum_l 7287 12.8 2.394 4.382 2.394 4.382 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.228 4.265 calculate_rho_elec 119 8.7 0.021 0.024 4.227 4.264 rs_pw_transfer 974 11.9 0.010 0.011 3.157 3.579 calculate_first_density_matrix 1 7.0 0.000 0.000 3.468 3.470 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.281 3.299 calculate_dm_sparse 119 9.5 0.000 0.001 2.900 2.978 multiply_cannon_sync_h2d 27432 15.5 2.182 2.914 2.182 2.914 density_rs2pw 119 9.7 0.004 0.004 2.494 2.904 make_m2s 4572 13.5 0.052 0.054 2.676 2.901 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.839 2.839 make_images 4572 14.5 0.201 0.237 2.586 2.809 init_scf_loop 11 6.9 0.000 0.000 2.668 2.669 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.451 2.451 ot_diis_step 108 11.5 0.010 0.011 2.428 2.429 cp_fm_redistribute_end 50 14.0 1.240 2.412 1.249 2.418 cp_fm_diag_elpa_base 50 14.0 1.131 2.288 1.162 2.342 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.192 2.282 potential_pw2rs 119 12.3 0.006 0.006 2.246 2.265 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.209 2.211 pw_transfer 1439 11.6 0.066 0.069 2.078 2.120 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.106 2.113 jit_kernel_multiply 9 16.1 0.895 2.078 0.895 2.078 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.985 2.030 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.983 2.022 grid_integrate_task_list 119 12.3 1.840 1.935 1.840 1.935 acc_transpose_blocks 27432 15.5 0.112 0.118 1.278 1.917 prepare_preconditioner 11 7.9 0.000 0.000 1.720 1.747 make_preconditioner 11 8.9 0.000 0.000 1.720 1.747 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.612 1.670 make_images_data 4572 15.5 0.045 0.052 1.197 1.633 fft3d_ps 1201 14.6 0.522 0.578 1.535 1.577 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.049 1.568 wfi_extrapolate 11 7.9 0.001 0.001 1.562 1.562 fft_wrap_pw1pw2_140 487 13.2 0.203 0.213 1.507 1.554 grid_collocate_task_list 119 9.7 1.275 1.432 1.275 1.432 mp_alltoall_d11v 2130 13.8 1.295 1.415 1.295 1.415 mp_allgather_i34 2286 14.5 0.602 1.372 0.602 1.372 acc_transpose_blocks_kernels 27432 16.5 0.182 0.270 0.727 1.277 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.203 1.249 mp_sum_d 4135 12.0 0.588 1.038 0.588 1.038 jit_kernel_transpose 5 15.5 0.545 1.007 0.545 1.007 mp_waitany 5720 13.7 0.535 0.978 0.535 0.978 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.943 0.957 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.147 0.557 0.954 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.945 0.947 make_images_sizes 4572 15.5 0.005 0.005 0.655 0.934 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.604 0.860 0.932 mp_alltoall_i44 4572 16.5 0.650 0.929 0.650 0.929 mp_alltoall_z22v 1201 16.6 0.771 0.855 0.771 0.855 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.171000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.545455, yerr=1.924183 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 518.660096E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1054328. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.030 35.992 35.993 qs_mol_dyn_low 1 2.0 0.003 0.003 35.742 35.750 qs_forces 11 3.9 0.002 0.003 35.662 35.665 qs_energies 11 4.9 0.001 0.002 34.043 34.047 scf_env_do_scf 11 5.9 0.000 0.001 28.702 28.702 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.614 25.614 dbcsr_multiply_generic 2286 12.5 0.096 0.098 17.473 17.560 qs_scf_new_mos 108 7.5 0.001 0.001 16.725 16.745 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.724 16.744 velocity_verlet 10 3.0 0.001 0.002 16.385 16.386 ot_scf_mini 108 9.5 0.002 0.002 15.990 16.003 multiply_cannon 2286 13.5 0.196 0.203 13.839 14.602 multiply_cannon_loop 2286 14.5 0.643 0.670 12.994 13.794 ot_mini 108 10.5 0.001 0.001 9.486 9.504 qs_ot_get_derivative 108 11.5 0.001 0.001 7.961 7.981 multiply_cannon_multrec 18288 15.5 2.031 3.311 7.156 7.723 rebuild_ks_matrix 119 8.3 0.000 0.000 7.004 7.017 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 7.004 7.016 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.214 6.225 dbcsr_mm_accdrv_process 38222 16.0 4.171 5.906 5.039 5.973 mp_waitall_1 158411 16.6 3.302 4.490 3.302 4.490 sum_up_and_integrate 119 10.3 0.031 0.031 4.357 4.363 integrate_v_rspace 119 11.3 0.003 0.003 4.326 4.335 qs_ot_get_p 119 10.4 0.002 0.015 4.315 4.328 init_scf_run 11 5.9 0.000 0.001 4.003 4.003 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.003 4.003 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.860 3.864 calculate_rho_elec 119 8.7 0.031 0.031 3.859 3.863 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.865 3.492 rs_pw_transfer 974 11.9 0.010 0.010 2.807 3.081 qs_ot_p2m_diag 50 11.0 0.012 0.013 3.072 3.077 init_scf_loop 11 6.9 0.000 0.000 3.066 3.067 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.784 2.784 calculate_first_density_matrix 1 7.0 0.000 0.000 2.604 2.604 density_rs2pw 119 9.7 0.004 0.004 2.324 2.578 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.459 2.470 cp_fm_diag_elpa_base 50 14.0 2.432 2.447 2.457 2.468 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.416 2.421 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.051 2.366 apply_single 119 13.6 0.000 0.000 2.050 2.365 make_m2s 4572 13.5 0.044 0.045 2.059 2.199 jit_kernel_multiply 10 15.9 0.815 2.174 0.815 2.174 pw_transfer 1439 11.6 0.066 0.070 2.108 2.121 make_images 4572 14.5 0.191 0.203 1.973 2.111 potential_pw2rs 119 12.3 0.007 0.008 2.075 2.090 calculate_dm_sparse 119 9.5 0.000 0.000 2.026 2.034 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 2.015 2.029 prepare_preconditioner 11 7.9 0.000 0.000 2.012 2.014 make_preconditioner 11 8.9 0.000 0.000 2.012 2.014 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.851 1.944 grid_integrate_task_list 119 12.3 1.802 1.911 1.802 1.911 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.906 1.908 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.694 1.704 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.674 1.681 multiply_cannon_sync_h2d 18288 15.5 1.369 1.578 1.369 1.578 fft_wrap_pw1pw2_140 487 13.2 0.254 0.262 1.537 1.550 fft3d_ps 1201 14.6 0.531 0.551 1.500 1.515 ot_diis_step 108 11.5 0.011 0.011 1.498 1.499 mp_sum_l 7287 12.8 1.186 1.494 1.186 1.494 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.392 1.396 grid_collocate_task_list 119 9.7 1.249 1.382 1.249 1.382 wfi_extrapolate 11 7.9 0.001 0.001 1.330 1.330 acc_transpose_blocks 18288 15.5 0.078 0.080 1.261 1.330 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.738 1.077 make_images_data 4572 15.5 0.045 0.049 0.894 1.068 qs_energies_init_hamiltonians 11 5.9 0.002 0.011 0.970 0.978 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.775 0.970 mp_alltoall_d11v 2130 13.8 0.817 0.939 0.817 0.939 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.907 0.933 cp_fm_cholesky_invert 11 10.9 0.879 0.884 0.879 0.884 mp_alltoall_z22v 1201 16.6 0.799 0.867 0.799 0.867 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.865 0.867 acc_transpose_blocks_kernels 18288 16.5 0.211 0.220 0.804 0.858 mp_waitany 9880 13.7 0.544 0.822 0.544 0.822 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.123 0.528 0.789 dbcsr_complete_redistribute 329 12.2 0.123 0.141 0.638 0.751 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.993000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.272727, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 543.690752E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.028 37.078 37.079 qs_mol_dyn_low 1 2.0 0.003 0.003 36.881 36.919 qs_forces 11 3.9 0.002 0.003 36.811 36.812 qs_energies 11 4.9 0.001 0.002 35.042 35.047 scf_env_do_scf 11 5.9 0.000 0.001 29.250 29.251 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.715 25.715 dbcsr_multiply_generic 2286 12.5 0.099 0.103 18.823 18.932 velocity_verlet 10 3.0 0.001 0.002 18.412 18.413 qs_scf_new_mos 108 7.5 0.001 0.001 16.933 16.979 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.932 16.978 ot_scf_mini 108 9.5 0.002 0.003 15.983 16.032 multiply_cannon 2286 13.5 0.225 0.263 15.049 15.444 multiply_cannon_loop 2286 14.5 0.953 0.981 14.056 14.460 ot_mini 108 10.5 0.001 0.001 9.679 9.737 multiply_cannon_multrec 27432 15.5 2.373 3.084 8.712 9.055 qs_ot_get_derivative 108 11.5 0.001 0.001 7.853 7.901 dbcsr_mm_accdrv_process 47916 15.9 5.317 7.316 6.248 7.428 rebuild_ks_matrix 119 8.3 0.000 0.000 6.764 6.812 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.764 6.811 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.990 6.032 init_scf_run 11 5.9 0.000 0.001 4.042 4.042 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.041 4.042 sum_up_and_integrate 119 10.3 0.035 0.038 3.978 3.984 integrate_v_rspace 119 11.3 0.003 0.003 3.943 3.950 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.745 3.780 calculate_rho_elec 119 8.7 0.040 0.046 3.744 3.779 qs_ot_get_p 119 10.4 0.001 0.001 3.664 3.734 init_scf_loop 11 6.9 0.000 0.000 3.513 3.514 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.992 3.386 prepare_preconditioner 11 7.9 0.000 0.000 2.657 2.666 make_preconditioner 11 8.9 0.000 0.000 2.657 2.666 mp_waitall_1 137007 16.6 2.079 2.643 2.079 2.643 calculate_first_density_matrix 1 7.0 0.000 0.000 2.617 2.618 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.266 2.591 rs_pw_transfer 974 11.9 0.009 0.010 2.248 2.449 make_m2s 4572 13.5 0.054 0.056 2.316 2.404 calculate_dm_sparse 119 9.5 0.000 0.000 2.343 2.396 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.332 2.341 density_rs2pw 119 9.7 0.004 0.004 2.112 2.313 make_images 4572 14.5 0.271 0.331 2.208 2.295 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.059 2.183 apply_single 119 13.6 0.000 0.000 2.058 2.182 pw_transfer 1439 11.6 0.066 0.070 2.099 2.134 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.006 2.045 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.981 2.006 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.004 2.005 jit_kernel_multiply 10 15.8 0.869 1.929 0.869 1.929 grid_integrate_task_list 119 12.3 1.832 1.907 1.832 1.907 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.900 1.901 acc_transpose_blocks 27432 15.5 0.114 0.115 1.800 1.884 ot_diis_step 108 11.5 0.012 0.013 1.788 1.788 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.721 1.730 cp_fm_diag_elpa_base 50 14.0 1.684 1.702 1.718 1.727 potential_pw2rs 119 12.3 0.009 0.010 1.711 1.717 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.699 1.711 fft_wrap_pw1pw2_140 487 13.2 0.289 0.303 1.619 1.660 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.511 1.522 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.494 1.495 fft3d_ps 1201 14.6 0.557 0.606 1.443 1.467 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.864 1.452 grid_collocate_task_list 119 9.7 1.251 1.368 1.251 1.368 wfi_extrapolate 11 7.9 0.001 0.001 1.366 1.366 mp_sum_l 7287 12.8 1.030 1.285 1.030 1.285 acc_transpose_blocks_kernels 27432 16.5 0.268 0.274 1.154 1.221 cp_fm_upper_to_full 72 14.2 0.816 1.162 0.816 1.162 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.121 1.140 dbcsr_complete_redistribute 329 12.2 0.131 0.152 0.846 1.117 multiply_cannon_sync_h2d 27432 15.5 0.983 1.039 0.983 1.039 qs_env_update_s_mstruct 11 6.9 0.222 0.250 0.995 1.026 make_images_data 4572 15.5 0.044 0.048 0.915 1.022 mp_alltoall_d11v 2130 13.8 0.815 0.994 0.815 0.994 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.797 0.962 jit_kernel_transpose 5 15.6 0.887 0.953 0.887 0.953 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.609 0.876 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.865 0.870 cp_fm_cholesky_invert 11 10.9 0.826 0.830 0.826 0.830 mp_alltoall_z22v 1201 16.6 0.770 0.806 0.770 0.806 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.079000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=515.727273, yerr=2.631657 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 604.692480E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.028 29.549 29.550 qs_mol_dyn_low 1 2.0 0.003 0.003 29.367 29.375 qs_forces 11 3.9 0.002 0.002 29.284 29.286 qs_energies 11 4.9 0.032 0.037 27.539 27.542 scf_env_do_scf 11 5.9 0.000 0.001 22.076 22.077 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.315 19.315 velocity_verlet 10 3.0 0.016 0.017 14.797 14.799 dbcsr_multiply_generic 2286 12.5 0.092 0.098 12.582 12.661 qs_scf_new_mos 108 7.5 0.001 0.001 11.199 11.224 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.198 11.223 ot_scf_mini 108 9.5 0.002 0.002 10.523 10.549 multiply_cannon 2286 13.5 0.230 0.237 9.949 10.416 multiply_cannon_loop 2286 14.5 0.333 0.343 9.016 9.168 multiply_cannon_multrec 9144 15.5 1.595 1.826 6.032 6.332 rebuild_ks_matrix 119 8.3 0.000 0.000 6.259 6.277 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.258 6.277 ot_mini 108 10.5 0.001 0.001 5.723 5.752 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.592 5.608 dbcsr_mm_accdrv_process 12550 15.8 3.511 4.406 4.336 4.451 qs_ot_get_derivative 108 11.5 0.001 0.001 4.408 4.433 init_scf_run 11 5.9 0.000 0.002 3.970 3.970 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.970 3.970 sum_up_and_integrate 119 10.3 0.038 0.042 3.720 3.725 integrate_v_rspace 119 11.3 0.003 0.003 3.683 3.688 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.620 3.627 calculate_rho_elec 119 8.7 0.060 0.061 3.620 3.626 qs_ot_get_p 119 10.4 0.001 0.001 2.984 3.030 calculate_first_density_matrix 1 7.0 0.000 0.000 2.746 2.747 init_scf_loop 11 6.9 0.000 0.000 2.736 2.737 mp_waitall_1 115863 16.7 1.515 2.263 1.515 2.263 calculate_dm_sparse 119 9.5 0.000 0.000 2.137 2.157 pw_transfer 1439 11.6 0.066 0.069 2.105 2.115 density_rs2pw 119 9.7 0.004 0.004 1.921 2.061 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.020 2.022 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.011 2.022 make_m2s 4572 13.5 0.034 0.035 1.825 1.978 grid_integrate_task_list 119 12.3 1.850 1.923 1.850 1.923 make_images 4572 14.5 0.268 0.303 1.735 1.886 rs_pw_transfer 974 11.9 0.008 0.008 1.750 1.882 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.813 1.814 prepare_preconditioner 11 7.9 0.000 0.000 1.778 1.783 make_preconditioner 11 8.9 0.000 0.000 1.778 1.783 jit_kernel_multiply 8 15.6 0.786 1.707 0.786 1.707 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.667 1.693 fft_wrap_pw1pw2_140 487 13.2 0.366 0.373 1.633 1.645 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.575 1.589 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.570 1.571 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.561 1.566 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.503 1.511 cp_fm_diag_elpa_base 50 14.0 1.474 1.493 1.501 1.509 potential_pw2rs 119 12.3 0.010 0.011 1.438 1.441 grid_collocate_task_list 119 9.7 1.296 1.415 1.296 1.415 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.384 1.394 fft3d_ps 1201 14.6 0.560 0.573 1.343 1.351 ot_diis_step 108 11.5 0.012 0.013 1.301 1.301 qs_energies_init_hamiltonians 11 5.9 0.004 0.006 1.231 1.233 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.177 1.202 apply_single 119 13.6 0.000 0.000 1.177 1.201 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.156 1.168 wfi_extrapolate 11 7.9 0.001 0.001 1.166 1.166 hybrid_alltoall_any 4725 16.4 0.063 0.175 0.834 1.069 acc_transpose_blocks 9144 15.5 0.039 0.041 1.029 1.045 make_images_data 4572 15.5 0.039 0.043 0.854 1.033 mp_alltoall_d11v 2130 13.8 0.822 0.942 0.822 0.942 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.923 cp_fm_cholesky_invert 11 10.9 0.901 0.904 0.901 0.904 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.791 0.793 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.781 0.792 multiply_cannon_sync_h2d 9144 15.5 0.709 0.776 0.709 0.776 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.742 0.750 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.676 0.727 mp_allgather_i34 2286 14.5 0.265 0.707 0.265 0.707 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.316 0.687 mp_alltoall_z22v 1201 16.6 0.657 0.683 0.657 0.683 jit_kernel_transpose 5 15.6 0.664 0.675 0.664 0.675 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.318 0.655 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.550000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=572.272727, yerr=5.925153 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 746.422272E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.034 41.909 41.910 qs_mol_dyn_low 1 2.0 0.003 0.003 41.708 41.717 qs_forces 11 3.9 0.002 0.002 41.635 41.636 qs_energies 11 4.9 0.001 0.001 39.627 39.630 scf_env_do_scf 11 5.9 0.001 0.001 33.395 33.395 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.513 25.515 velocity_verlet 10 3.0 0.002 0.002 23.353 23.360 dbcsr_multiply_generic 2286 12.5 0.099 0.102 17.760 17.776 qs_scf_new_mos 108 7.5 0.001 0.001 15.830 15.937 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.829 15.936 ot_scf_mini 108 9.5 0.002 0.002 14.754 14.861 multiply_cannon 2286 13.5 0.302 0.313 14.135 14.779 multiply_cannon_loop 2286 14.5 0.346 0.351 12.896 13.576 multiply_cannon_multrec 9144 15.5 3.465 5.231 8.724 9.274 ot_mini 108 10.5 0.001 0.001 8.927 9.048 init_scf_loop 11 6.9 0.000 0.000 7.854 7.858 rebuild_ks_matrix 119 8.3 0.000 0.001 7.258 7.405 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.258 7.404 qs_ot_get_derivative 108 11.5 0.001 0.001 6.917 7.022 prepare_preconditioner 11 7.9 0.000 0.000 6.870 6.884 make_preconditioner 11 8.9 0.000 0.000 6.870 6.884 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.406 6.766 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.541 6.674 dbcsr_mm_accdrv_process 12550 15.8 4.247 5.650 5.135 6.384 cp_fm_upper_to_full 72 14.2 3.197 4.607 3.197 4.607 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.230 4.233 calculate_rho_elec 119 8.7 0.118 0.121 4.229 4.233 init_scf_run 11 5.9 0.000 0.001 4.193 4.193 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.193 4.193 sum_up_and_integrate 119 10.3 0.065 0.066 3.964 3.970 integrate_v_rspace 119 11.3 0.004 0.004 3.899 3.906 mp_waitall_1 94719 16.7 2.520 3.499 2.520 3.499 qs_ot_get_p 119 10.4 0.001 0.001 3.121 3.261 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.798 3.117 dbcsr_complete_redistribute 329 12.2 0.286 0.291 2.000 2.832 calculate_first_density_matrix 1 7.0 0.000 0.000 2.736 2.738 mp_alltoall_i22 627 13.8 1.676 2.683 1.676 2.683 pw_transfer 1439 11.6 0.069 0.069 2.644 2.649 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.545 2.551 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.697 2.508 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.561 2.459 make_m2s 4572 13.5 0.038 0.038 2.183 2.342 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.072 2.278 apply_single 119 13.6 0.000 0.000 2.072 2.278 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.271 2.272 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.459 2.261 calculate_dm_sparse 119 9.5 0.000 0.000 2.226 2.242 make_images 4572 14.5 0.353 0.383 2.062 2.220 density_rs2pw 119 9.7 0.004 0.004 2.151 2.168 fft_wrap_pw1pw2_140 487 13.2 0.618 0.622 2.153 2.160 grid_integrate_task_list 119 12.3 2.045 2.062 2.045 2.062 ot_diis_step 108 11.5 0.014 0.014 1.985 1.985 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.782 1.980 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.891 1.892 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.763 1.764 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.657 1.710 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.619 1.620 fft3d_ps 1201 14.6 0.595 0.607 1.561 1.564 grid_collocate_task_list 119 9.7 1.497 1.508 1.497 1.508 rs_pw_transfer 974 11.9 0.009 0.009 1.445 1.459 mp_sum_l 7287 12.8 0.898 1.458 0.898 1.458 cp_fm_cholesky_invert 11 10.9 1.447 1.451 1.447 1.451 wfi_extrapolate 11 7.9 0.001 0.001 1.390 1.390 potential_pw2rs 119 12.3 0.014 0.014 1.366 1.368 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.340 1.340 cp_fm_diag_elpa_base 50 14.0 1.192 1.245 1.338 1.338 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.306 1.312 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.060 1.250 make_images_data 4572 15.5 0.043 0.046 0.992 1.191 acc_transpose_blocks 9144 15.5 0.040 0.040 1.062 1.176 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.125 1.144 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.922 1.141 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.088 1.102 mp_alltoall_d11v 2130 13.8 1.061 1.087 1.061 1.087 jit_kernel_multiply 6 15.5 0.861 1.064 0.861 1.064 multiply_cannon_sync_h2d 9144 15.5 1.038 1.042 1.038 1.042 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.000 1.031 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.929 0.942 qs_create_task_list 11 7.9 0.000 0.001 0.930 0.942 generate_qs_task_list 11 8.9 0.367 0.386 0.929 0.941 acc_transpose_blocks_kernels 9144 16.5 0.117 0.118 0.804 0.915 mp_alltoall_z22v 1201 16.6 0.830 0.846 0.830 0.846 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.910000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=703.181818, yerr=13.009215 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.035008E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1252937. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.053 82.479 82.480 qs_mol_dyn_low 1 2.0 0.003 0.003 81.730 81.740 qs_forces 11 3.9 0.003 0.003 81.662 81.664 qs_energies 11 4.9 0.001 0.002 78.781 78.797 scf_env_do_scf 11 5.9 0.000 0.001 69.198 69.201 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.555 63.556 dbcsr_multiply_generic 2055 12.4 0.106 0.109 50.572 50.993 qs_scf_new_mos 99 7.5 0.000 0.001 46.107 46.237 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.107 46.237 multiply_cannon 2055 13.4 0.181 0.186 42.846 43.985 ot_scf_mini 99 9.5 0.002 0.002 43.811 43.897 multiply_cannon_loop 2055 14.4 1.522 1.556 41.874 43.086 velocity_verlet 10 3.0 0.001 0.002 42.279 42.280 ot_mini 99 10.5 0.001 0.001 25.766 25.847 multiply_cannon_multrec 49320 15.4 12.602 13.254 17.934 19.078 qs_ot_get_derivative 99 11.5 0.001 0.001 18.976 19.053 rebuild_ks_matrix 110 8.3 0.000 0.001 14.651 14.835 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.651 14.835 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.952 13.138 mp_waitall_1 220248 16.4 10.435 11.574 10.435 11.574 multiply_cannon_sync_h2d 49320 15.4 10.491 11.102 10.491 11.102 qs_ot_get_p 110 10.4 0.001 0.001 9.712 9.817 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.255 7.707 apply_single 110 13.6 0.000 0.001 7.254 7.707 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.063 7.609 multiply_cannon_metrocomm3 49320 15.4 0.080 0.083 6.137 7.516 init_scf_run 11 5.9 0.000 0.001 7.506 7.506 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.505 7.506 sum_up_and_integrate 110 10.3 0.036 0.043 7.112 7.127 integrate_v_rspace 110 11.3 0.003 0.004 7.075 7.099 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.662 6.797 calculate_rho_elec 110 8.6 0.021 0.026 6.662 6.796 qs_ot_p2m_diag 48 11.0 0.027 0.133 6.626 6.650 ot_diis_step 99 11.5 0.005 0.005 6.608 6.608 cp_dbcsr_syevd 48 12.0 0.003 0.008 5.842 5.856 dbcsr_mm_accdrv_process 87628 16.1 1.885 2.029 5.205 5.848 init_scf_loop 11 6.9 0.000 0.000 5.612 5.612 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.164 5.196 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.145 5.195 cp_fm_diag_elpa_base 48 14.0 5.146 5.177 5.157 5.189 calculate_dm_sparse 110 9.5 0.001 0.001 4.390 4.478 rs_pw_transfer 902 11.9 0.012 0.013 3.731 4.388 mp_sum_l 6594 12.7 3.440 4.159 3.440 4.159 wfi_extrapolate 11 7.9 0.001 0.001 4.050 4.050 density_rs2pw 110 9.6 0.005 0.005 3.420 4.016 make_m2s 4110 13.4 0.060 0.066 3.845 3.975 make_images 4110 14.4 0.177 0.190 3.749 3.882 multiply_cannon_metrocomm1 49320 15.4 0.062 0.065 2.436 3.834 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.553 3.557 grid_integrate_task_list 110 12.3 3.237 3.429 3.237 3.429 jit_kernel_multiply 13 15.9 3.047 3.367 3.047 3.367 calculate_first_density_matrix 1 7.0 0.000 0.000 3.351 3.357 prepare_preconditioner 11 7.9 0.000 0.000 3.298 3.311 make_preconditioner 11 8.9 0.000 0.000 3.298 3.311 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.217 3.269 pw_transfer 1331 11.6 0.056 0.067 3.121 3.201 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.069 3.117 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.032 3.114 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.021 3.065 fft_wrap_pw1pw2_140 451 13.1 0.458 0.503 2.583 2.683 potential_pw2rs 110 12.3 0.006 0.007 2.637 2.661 acc_transpose_blocks 49320 15.4 0.206 0.217 2.220 2.644 mp_alltoall_d11v 2046 13.8 2.065 2.583 2.065 2.583 mp_waitany 14300 13.8 1.810 2.507 1.810 2.507 grid_collocate_task_list 110 9.6 2.155 2.455 2.155 2.455 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.371 2.393 fft3d_ps 1111 14.6 0.782 0.865 2.218 2.271 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.949 1.968 mp_sum_d 3889 11.9 1.442 1.959 1.442 1.959 make_images_data 4110 15.4 0.043 0.046 1.775 1.920 hybrid_alltoall_any 4261 16.3 0.083 0.486 1.553 1.836 cp_fm_cholesky_invert 11 10.9 1.795 1.798 1.795 1.798 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.480000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.090909, yerr=2.502891 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 587.386880E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1426945. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.129 69.584 69.585 qs_mol_dyn_low 1 2.0 0.003 0.005 69.114 69.125 qs_forces 11 3.9 0.004 0.010 68.779 68.780 qs_energies 11 4.9 0.003 0.013 65.416 65.420 scf_env_do_scf 11 5.9 0.001 0.001 56.143 56.147 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.755 48.756 dbcsr_multiply_generic 2055 12.4 0.145 0.167 37.473 37.630 velocity_verlet 10 3.0 0.002 0.003 36.080 36.087 qs_scf_new_mos 99 7.5 0.001 0.001 32.491 32.605 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.490 32.605 multiply_cannon 2055 13.4 0.221 0.243 30.983 32.173 ot_scf_mini 99 9.5 0.003 0.004 30.850 30.947 multiply_cannon_loop 2055 14.4 0.930 0.949 29.695 30.552 ot_mini 99 10.5 0.001 0.003 17.975 18.081 multiply_cannon_multrec 24660 15.4 7.628 9.705 13.860 15.915 rebuild_ks_matrix 110 8.3 0.000 0.000 13.765 13.874 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.765 13.874 qs_ot_get_derivative 99 11.5 0.001 0.002 12.195 12.295 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.100 12.195 mp_waitall_1 176588 16.5 7.492 10.219 7.492 10.219 multiply_cannon_sync_h2d 24660 15.4 7.009 8.229 7.009 8.229 multiply_cannon_metrocomm3 24660 15.4 0.068 0.072 5.126 7.548 init_scf_loop 11 6.9 0.001 0.003 7.354 7.355 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.480 7.230 apply_single 110 13.6 0.000 0.001 6.479 7.230 init_scf_run 11 5.9 0.000 0.001 6.682 6.683 scf_env_initial_rho_setup 11 6.9 0.001 0.010 6.682 6.683 sum_up_and_integrate 110 10.3 0.053 0.059 6.580 6.593 integrate_v_rspace 110 11.3 0.003 0.003 6.527 6.543 qs_ot_get_p 110 10.4 0.001 0.001 6.256 6.399 dbcsr_mm_accdrv_process 52282 16.1 4.664 5.840 6.070 6.374 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.152 6.167 calculate_rho_elec 110 8.6 0.040 0.048 6.151 6.166 ot_diis_step 99 11.5 0.010 0.012 5.733 5.733 prepare_preconditioner 11 7.9 0.000 0.001 5.320 5.337 make_preconditioner 11 8.9 0.000 0.001 5.320 5.337 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.612 5.329 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.921 5.073 make_m2s 4110 13.4 0.057 0.060 4.086 4.598 make_images 4110 14.4 0.403 0.445 3.977 4.485 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.428 4.447 cp_dbcsr_syevd 48 12.0 0.003 0.004 4.004 4.004 density_rs2pw 110 9.6 0.004 0.005 3.228 3.748 pw_transfer 1331 11.6 0.067 0.073 3.584 3.715 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.477 3.607 rs_pw_transfer 902 11.9 0.013 0.014 3.018 3.571 wfi_extrapolate 11 7.9 0.001 0.001 3.501 3.501 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.451 3.467 cp_fm_diag_elpa_base 48 14.0 3.403 3.420 3.448 3.463 grid_integrate_task_list 110 12.3 3.165 3.337 3.165 3.337 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.263 3.265 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.118 3.172 fft_wrap_pw1pw2_140 451 13.1 0.524 0.537 2.996 3.132 calculate_first_density_matrix 1 7.0 0.000 0.002 3.081 3.085 calculate_dm_sparse 110 9.5 0.001 0.001 3.002 3.034 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.935 2.964 make_images_data 4110 15.4 0.047 0.051 2.302 2.801 hybrid_alltoall_any 4261 16.3 0.103 0.447 2.020 2.775 fft3d_ps 1111 14.6 1.107 1.330 2.446 2.594 grid_collocate_task_list 110 9.6 2.101 2.532 2.101 2.532 cp_fm_cholesky_invert 11 10.9 2.483 2.489 2.483 2.489 mp_sum_l 6594 12.7 1.811 2.415 1.811 2.415 potential_pw2rs 110 12.3 0.008 0.009 2.360 2.369 qs_energies_init_hamiltonians 11 5.9 0.001 0.006 2.083 2.084 mp_alltoall_d11v 2046 13.8 1.687 2.037 1.687 2.037 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.926 1.945 mp_waitany 10164 13.8 1.348 1.919 1.348 1.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.822 1.833 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.217 1.099 1.653 mp_allgather_i34 2055 14.4 0.615 1.619 0.615 1.619 acc_transpose_blocks 24660 15.4 0.114 0.117 1.533 1.615 jit_kernel_multiply 8 16.2 1.054 1.611 1.054 1.611 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.593 1.605 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.388 1.492 multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.792 1.446 make_basis_sm 11 9.8 0.000 0.000 1.428 1.431 parallel_gemm_fm 81 9.0 0.000 0.000 1.392 1.399 parallel_gemm_fm_cosma 81 10.0 1.391 1.398 1.391 1.398 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.585000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.727273, yerr=7.460087 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 660.152320E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.028 59.847 59.848 qs_mol_dyn_low 1 2.0 0.003 0.003 59.583 59.592 qs_forces 11 3.9 0.003 0.003 59.510 59.511 qs_energies 11 4.9 0.001 0.001 56.266 56.269 scf_env_do_scf 11 5.9 0.000 0.001 48.193 48.193 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.800 39.801 velocity_verlet 10 3.0 0.001 0.002 32.261 32.263 dbcsr_multiply_generic 2055 12.4 0.106 0.111 28.621 28.855 qs_scf_new_mos 99 7.5 0.001 0.001 24.784 24.867 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.784 24.867 multiply_cannon 2055 13.4 0.213 0.224 22.596 23.754 ot_scf_mini 99 9.5 0.002 0.003 23.571 23.675 multiply_cannon_loop 2055 14.4 0.622 0.637 21.414 22.461 ot_mini 99 10.5 0.001 0.001 13.674 13.778 rebuild_ks_matrix 110 8.3 0.000 0.000 12.360 12.481 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.359 12.481 multiply_cannon_multrec 16440 15.4 3.980 5.169 9.817 11.080 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.855 10.965 mp_waitall_1 139946 16.5 7.061 10.462 7.061 10.462 qs_ot_get_derivative 99 11.5 0.001 0.001 9.296 9.397 init_scf_loop 11 6.9 0.000 0.000 8.360 8.361 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.503 7.740 prepare_preconditioner 11 7.9 0.000 0.000 6.593 6.615 make_preconditioner 11 8.9 0.000 0.000 6.593 6.615 sum_up_and_integrate 110 10.3 0.061 0.061 6.536 6.552 integrate_v_rspace 110 11.3 0.003 0.003 6.475 6.491 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.951 6.290 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.013 6.022 calculate_rho_elec 110 8.6 0.059 0.060 6.013 6.021 dbcsr_mm_accdrv_process 34862 16.1 4.748 5.507 5.689 5.981 init_scf_run 11 5.9 0.000 0.001 5.685 5.685 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.684 5.685 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.904 5.322 apply_single 110 13.6 0.000 0.000 4.903 5.322 qs_ot_get_p 110 10.4 0.001 0.001 5.132 5.254 make_m2s 4110 13.4 0.050 0.051 4.009 4.398 multiply_cannon_sync_h2d 16440 15.4 3.727 4.356 3.727 4.356 ot_diis_step 99 11.5 0.010 0.011 4.352 4.352 make_images 4110 14.4 0.393 0.512 3.893 4.279 density_rs2pw 110 9.6 0.004 0.005 3.063 4.260 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.481 4.112 rs_pw_transfer 902 11.9 0.011 0.012 2.621 3.783 pw_transfer 1331 11.6 0.066 0.072 3.619 3.630 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.586 3.589 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.512 3.524 grid_integrate_task_list 110 12.3 3.191 3.422 3.191 3.422 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.257 3.257 fft_wrap_pw1pw2_140 451 13.1 0.640 0.648 3.050 3.065 wfi_extrapolate 11 7.9 0.001 0.001 2.949 2.949 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.880 2.881 make_images_data 4110 15.4 0.043 0.047 2.315 2.841 hybrid_alltoall_any 4261 16.3 0.106 0.376 2.055 2.829 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.736 2.747 cp_fm_diag_elpa_base 48 14.0 2.669 2.697 2.735 2.745 calculate_dm_sparse 110 9.5 0.001 0.001 2.622 2.653 calculate_first_density_matrix 1 7.0 0.000 0.000 2.642 2.642 cp_fm_cholesky_invert 11 10.9 2.550 2.556 2.550 2.556 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.507 2.556 grid_collocate_task_list 110 9.6 2.128 2.526 2.128 2.526 mp_waitany 17072 13.8 1.178 2.397 1.178 2.397 fft3d_ps 1111 14.6 1.091 1.100 2.330 2.335 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.265 2.323 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.850 2.315 potential_pw2rs 110 12.3 0.011 0.012 2.247 2.251 mp_irecv_dv 48980 15.7 0.779 2.194 0.779 2.194 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.180 0.908 2.067 mp_alltoall_d11v 2046 13.8 1.742 2.049 1.742 2.049 mp_sum_l 6594 12.7 1.397 1.997 1.397 1.997 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.965 1.965 dbcsr_complete_redistribute 325 12.2 0.343 0.398 1.431 1.880 cp_fm_upper_to_full 70 14.2 1.371 1.742 1.371 1.742 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.698 1.711 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.589 1.601 acc_transpose_blocks 16440 15.4 0.075 0.078 1.346 1.584 cp_fm_cholesky_decompose 22 10.9 1.560 1.579 1.560 1.579 mp_allgather_i34 2055 14.4 0.501 1.526 0.501 1.526 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.369 1.507 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.980 1.413 jit_kernel_multiply 6 16.8 0.552 1.265 0.552 1.265 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.228 1.237 rs_gather_matrices 110 12.3 0.233 0.261 0.956 1.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.848000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.818182, yerr=8.526090 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 731.643904E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 65.036 65.036 qs_mol_dyn_low 1 2.0 0.003 0.003 64.814 64.826 qs_forces 11 3.9 0.003 0.004 64.749 64.750 qs_energies 11 4.9 0.001 0.002 61.297 61.301 scf_env_do_scf 11 5.9 0.000 0.001 52.792 52.795 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.385 41.385 velocity_verlet 10 3.0 0.001 0.002 36.614 36.616 dbcsr_multiply_generic 2055 12.4 0.113 0.118 29.935 30.133 qs_scf_new_mos 99 7.5 0.001 0.001 26.329 26.441 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.329 26.441 ot_scf_mini 99 9.5 0.002 0.003 24.722 24.825 multiply_cannon 2055 13.4 0.244 0.260 23.068 24.452 multiply_cannon_loop 2055 14.4 0.897 0.912 21.682 22.268 ot_mini 99 10.5 0.001 0.001 14.251 14.359 multiply_cannon_multrec 24660 15.4 4.237 6.702 12.721 13.952 rebuild_ks_matrix 110 8.3 0.000 0.000 12.222 12.352 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.222 12.352 init_scf_loop 11 6.9 0.000 0.000 11.369 11.369 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.768 10.882 qs_ot_get_derivative 99 11.5 0.001 0.001 10.106 10.205 prepare_preconditioner 11 7.9 0.000 0.000 9.629 9.643 make_preconditioner 11 8.9 0.000 0.000 9.629 9.643 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.864 9.319 dbcsr_mm_accdrv_process 52304 16.0 7.098 8.347 8.337 9.268 sum_up_and_integrate 110 10.3 0.067 0.071 6.493 6.507 integrate_v_rspace 110 11.3 0.003 0.003 6.425 6.440 mp_waitall_1 121746 16.5 4.436 6.325 4.436 6.325 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.130 6.139 calculate_rho_elec 110 8.6 0.078 0.082 6.129 6.138 init_scf_run 11 5.9 0.000 0.002 5.722 5.722 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.721 5.722 make_m2s 4110 13.4 0.059 0.062 5.345 5.711 qs_ot_get_p 110 10.4 0.001 0.001 5.441 5.583 make_images 4110 14.4 0.580 0.704 5.205 5.568 cp_fm_upper_to_full 70 14.2 3.317 4.814 3.317 4.814 ot_diis_step 99 11.5 0.011 0.011 4.111 4.111 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.003 4.083 apply_single 110 13.6 0.000 0.000 4.002 4.082 pw_transfer 1331 11.6 0.066 0.075 3.711 3.755 dbcsr_complete_redistribute 325 12.2 0.423 0.460 2.610 3.752 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.730 3.745 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.646 3.691 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.604 3.653 density_rs2pw 110 9.6 0.004 0.004 2.997 3.523 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.620 3.434 grid_integrate_task_list 110 12.3 3.266 3.421 3.266 3.421 multiply_cannon_sync_h2d 24660 15.4 3.169 3.352 3.169 3.352 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.259 3.260 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.096 3.223 fft_wrap_pw1pw2_140 451 13.1 0.668 0.690 3.107 3.156 make_images_data 4110 15.4 0.046 0.050 2.751 3.096 hybrid_alltoall_any 4261 16.3 0.120 0.457 2.266 3.089 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.056 3.058 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.949 3.006 wfi_extrapolate 11 7.9 0.001 0.001 2.957 2.957 calculate_dm_sparse 110 9.5 0.001 0.001 2.891 2.917 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.757 2.870 rs_pw_transfer 902 11.9 0.010 0.011 2.328 2.857 mp_alltoall_i22 605 13.7 1.634 2.788 1.634 2.788 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.743 2.754 cp_fm_diag_elpa_base 48 14.0 2.597 2.655 2.740 2.752 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.710 2.751 calculate_first_density_matrix 1 7.0 0.000 0.000 2.665 2.668 cp_fm_cholesky_invert 11 10.9 2.554 2.562 2.554 2.562 grid_collocate_task_list 110 9.6 2.222 2.503 2.222 2.503 fft3d_ps 1111 14.6 1.085 1.139 2.365 2.395 jit_kernel_multiply 12 15.7 0.906 2.309 0.906 2.309 qs_energies_init_hamiltonians 11 5.9 0.017 0.024 2.268 2.272 potential_pw2rs 110 12.3 0.013 0.014 2.126 2.132 acc_transpose_blocks 24660 15.4 0.107 0.108 1.939 2.126 mp_alltoall_d11v 2046 13.8 1.717 2.064 1.717 2.064 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.616 1.718 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.678 1.714 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.695 1.708 mp_allgather_i34 2055 14.4 0.485 1.667 0.485 1.667 cp_fm_cholesky_decompose 22 10.9 1.594 1.647 1.594 1.647 multiply_cannon_metrocomm4 20550 15.4 0.060 0.063 0.861 1.544 mp_waitany 13376 13.8 1.050 1.538 1.050 1.538 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.519 1.534 mp_irecv_dv 62702 16.1 0.759 1.462 0.759 1.462 acc_transpose_blocks_kernels 24660 16.4 0.304 0.310 1.277 1.458 mp_sum_l 6594 12.7 0.833 1.409 0.833 1.409 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.176 0.816 1.355 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.036000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=690.363636, yerr=8.813963 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 835.297280E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 55.644 55.645 qs_mol_dyn_low 1 2.0 0.003 0.003 55.411 55.421 qs_forces 11 3.9 0.003 0.003 55.309 55.310 qs_energies 11 4.9 0.001 0.001 51.596 51.602 scf_env_do_scf 11 5.9 0.000 0.001 42.752 42.753 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.038 35.039 velocity_verlet 10 3.0 0.023 0.046 31.005 31.008 dbcsr_multiply_generic 2055 12.4 0.103 0.108 23.137 23.243 qs_scf_new_mos 99 7.5 0.001 0.001 19.974 20.039 qs_scf_loop_do_ot 99 8.5 0.001 0.001 19.973 20.038 multiply_cannon 2055 13.4 0.248 0.265 17.792 19.093 ot_scf_mini 99 9.5 0.002 0.002 18.744 18.801 multiply_cannon_loop 2055 14.4 0.323 0.335 16.475 16.697 rebuild_ks_matrix 110 8.3 0.000 0.000 12.026 12.066 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.025 12.066 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.678 10.712 ot_mini 99 10.5 0.001 0.001 10.247 10.301 multiply_cannon_multrec 8220 15.4 3.183 4.528 8.127 9.297 mp_waitall_1 103326 16.6 5.829 7.715 5.829 7.715 init_scf_loop 11 6.9 0.000 0.000 7.668 7.670 sum_up_and_integrate 110 10.3 0.080 0.082 6.523 6.537 qs_ot_get_derivative 99 11.5 0.001 0.001 6.426 6.481 integrate_v_rspace 110 11.3 0.003 0.003 6.443 6.456 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.309 6.319 calculate_rho_elec 110 8.6 0.115 0.116 6.308 6.319 prepare_preconditioner 11 7.9 0.000 0.000 5.912 5.919 make_preconditioner 11 8.9 0.000 0.000 5.912 5.919 dbcsr_mm_accdrv_process 17442 15.9 3.181 4.254 4.815 5.744 init_scf_run 11 5.9 0.000 0.001 5.720 5.720 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.720 5.720 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.508 5.574 qs_ot_get_p 110 10.4 0.001 0.001 4.584 4.645 make_m2s 4110 13.4 0.039 0.040 4.136 4.395 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.010 4.393 make_images 4110 14.4 0.638 0.702 4.006 4.267 pw_transfer 1331 11.6 0.066 0.072 3.935 3.955 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.827 3.850 ot_diis_step 99 11.5 0.012 0.012 3.802 3.802 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.726 3.769 apply_single 110 13.6 0.000 0.000 3.726 3.769 grid_integrate_task_list 110 12.3 3.355 3.560 3.355 3.560 density_rs2pw 110 9.6 0.004 0.004 3.015 3.387 fft_wrap_pw1pw2_140 451 13.1 0.834 0.850 3.311 3.350 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.281 3.284 multiply_cannon_sync_h2d 8220 15.4 2.900 3.074 2.900 3.074 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.980 2.981 calculate_dm_sparse 110 9.5 0.001 0.001 2.901 2.948 calculate_first_density_matrix 1 7.0 0.000 0.000 2.902 2.902 cp_fm_cholesky_invert 11 10.9 2.848 2.852 2.848 2.852 make_images_data 4110 15.4 0.038 0.044 2.335 2.755 wfi_extrapolate 11 7.9 0.001 0.001 2.715 2.715 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.673 2.673 hybrid_alltoall_any 4261 16.3 0.200 0.863 2.264 2.634 grid_collocate_task_list 110 9.6 2.315 2.571 2.315 2.571 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.557 2.558 rs_pw_transfer 902 11.9 0.010 0.011 2.150 2.543 jit_kernel_multiply 10 15.9 1.322 2.532 1.322 2.532 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.469 2.476 cp_fm_diag_elpa_base 48 14.0 2.412 2.434 2.467 2.474 fft3d_ps 1111 14.6 1.145 1.189 2.372 2.391 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.220 2.234 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.118 2.148 potential_pw2rs 110 12.3 0.015 0.016 2.050 2.053 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 2.007 mp_alltoall_d11v 2046 13.8 1.605 1.946 1.605 1.946 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.873 1.884 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.737 1.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.676 1.682 cp_fm_cholesky_decompose 22 10.9 1.640 1.656 1.640 1.656 qs_env_update_s_mstruct 11 6.9 0.001 0.005 1.494 1.615 mp_allgather_i34 2055 14.4 0.502 1.581 0.502 1.581 dbcsr_complete_redistribute 325 12.2 0.564 0.591 1.418 1.499 mp_waitany 9240 13.8 1.057 1.478 1.057 1.478 qs_create_task_list 11 7.9 0.001 0.001 1.210 1.316 generate_qs_task_list 11 8.9 0.373 0.440 1.210 1.316 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.480 1.299 rs_gather_matrices 110 12.3 0.328 0.376 0.950 1.263 mp_irecv_dv 24056 15.7 0.455 1.257 0.455 1.257 rs_pw_transfer_RS2PW_140 121 11.5 0.163 0.166 0.802 1.203 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.118 1.152 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.645000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=788.545455, yerr=10.316480 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 1.375048E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.034 88.022 88.022 qs_mol_dyn_low 1 2.0 0.003 0.003 87.688 87.712 qs_forces 11 3.9 0.003 0.003 87.618 87.618 qs_energies 11 4.9 0.001 0.001 83.388 83.390 scf_env_do_scf 11 5.9 0.000 0.001 73.175 73.176 velocity_verlet 10 3.0 0.002 0.006 55.993 55.999 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.796 44.797 dbcsr_multiply_generic 2055 12.4 0.118 0.123 28.868 29.016 init_scf_loop 11 6.9 0.000 0.000 28.306 28.307 qs_scf_new_mos 99 7.5 0.001 0.001 26.472 26.556 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.472 26.556 prepare_preconditioner 11 7.9 0.000 0.000 26.280 26.295 make_preconditioner 11 8.9 0.000 0.000 26.280 26.295 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.425 25.735 ot_scf_mini 99 9.5 0.002 0.002 24.720 24.799 multiply_cannon 2055 13.4 0.349 0.381 21.767 22.486 multiply_cannon_loop 2055 14.4 0.342 0.346 19.958 20.351 cp_fm_upper_to_full 70 14.2 12.565 18.125 12.565 18.125 rebuild_ks_matrix 110 8.3 0.000 0.001 14.161 14.252 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.161 14.251 ot_mini 99 10.5 0.001 0.001 13.811 13.887 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.805 12.886 dbcsr_complete_redistribute 325 12.2 1.022 1.045 7.430 10.659 multiply_cannon_multrec 8220 15.4 4.376 4.568 9.667 9.889 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.405 9.625 qs_ot_get_derivative 99 11.5 0.001 0.001 9.122 9.201 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.840 9.037 mp_alltoall_i22 605 13.7 5.474 8.720 5.474 8.720 mp_waitall_1 84994 16.7 7.614 8.622 7.614 8.622 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.766 7.801 calculate_rho_elec 110 8.6 0.226 0.227 7.765 7.800 sum_up_and_integrate 110 10.3 0.150 0.151 7.376 7.390 integrate_v_rspace 110 11.3 0.004 0.004 7.226 7.240 init_scf_run 11 5.9 0.000 0.001 5.943 5.943 scf_env_initial_rho_setup 11 6.9 0.001 0.004 5.943 5.943 qs_ot_get_p 110 10.4 0.001 0.001 5.730 5.820 make_m2s 4110 13.4 0.043 0.043 5.255 5.782 make_images 4110 14.4 0.877 0.927 5.067 5.593 dbcsr_mm_accdrv_process 11614 15.7 3.311 3.782 5.150 5.516 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.771 5.445 apply_single 110 13.6 0.000 0.000 4.771 5.445 cp_fm_cholesky_invert 11 10.9 5.338 5.342 5.338 5.342 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.851 5.199 pw_transfer 1331 11.6 0.075 0.076 5.034 5.041 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.917 4.923 ot_diis_step 99 11.5 0.015 0.016 4.668 4.669 fft_wrap_pw1pw2_140 451 13.1 1.335 1.344 4.279 4.283 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.138 4.145 multiply_cannon_sync_h2d 8220 15.4 3.946 3.950 3.946 3.950 density_rs2pw 110 9.6 0.004 0.004 3.753 3.813 grid_integrate_task_list 110 12.3 3.693 3.800 3.693 3.800 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.694 3.695 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.661 3.661 hybrid_alltoall_any 4261 16.3 0.257 0.551 2.860 3.576 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.014 3.501 make_images_data 4110 15.4 0.041 0.044 2.860 3.472 wfi_extrapolate 11 7.9 0.001 0.001 3.350 3.350 calculate_dm_sparse 110 9.5 0.001 0.001 3.117 3.136 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.085 3.085 cp_fm_diag_elpa_base 48 14.0 2.548 2.747 3.082 3.083 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.014 3.016 fft3d_ps 1111 14.6 1.298 1.304 2.847 2.856 grid_collocate_task_list 110 9.6 2.682 2.716 2.682 2.716 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.503 2.534 calculate_first_density_matrix 1 7.0 0.000 0.000 2.469 2.471 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.391 2.432 potential_pw2rs 110 12.3 0.021 0.022 2.419 2.426 rs_pw_transfer 902 11.9 0.011 0.011 2.303 2.349 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.165 2.219 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.115 2.189 mp_alltoall_d11v 2046 13.8 1.980 2.054 1.980 2.054 cp_fm_cholesky_decompose 22 10.9 2.000 2.013 2.000 2.013 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.956 1.965 jit_kernel_multiply 10 15.3 1.634 1.939 1.634 1.939 qs_create_task_list 11 7.9 0.001 0.001 1.881 1.935 generate_qs_task_list 11 8.9 0.729 0.782 1.881 1.934 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.774 1.801 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.022000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1227.272727, yerr=62.123178 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.407744E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2204335. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.068 206.659 206.660 qs_mol_dyn_low 1 2.0 0.003 0.004 206.163 206.179 qs_forces 11 3.9 0.011 0.058 206.054 206.055 qs_energies 11 4.9 0.003 0.011 200.363 200.391 scf_env_do_scf 11 5.9 0.001 0.001 182.474 182.477 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.116 162.118 dbcsr_multiply_generic 2507 12.6 0.175 0.178 123.768 124.727 velocity_verlet 10 3.0 0.017 0.033 124.124 124.125 qs_scf_new_mos 117 7.6 0.001 0.001 121.919 122.169 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.919 122.168 ot_scf_mini 117 9.6 0.003 0.003 115.281 115.527 multiply_cannon 2507 13.6 0.239 0.249 101.374 103.238 multiply_cannon_loop 2507 14.6 2.046 2.113 99.214 100.990 ot_mini 117 10.6 0.001 0.001 64.507 64.722 multiply_cannon_multrec 60168 15.6 33.619 35.859 42.051 43.609 qs_ot_get_derivative 117 11.6 0.001 0.001 39.555 39.803 rebuild_ks_matrix 128 8.3 0.001 0.001 33.808 34.160 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.808 34.159 mp_waitall_1 267128 16.5 27.588 30.895 27.588 30.895 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.318 30.668 multiply_cannon_sync_h2d 60168 15.6 28.055 29.626 28.055 29.626 qs_ot_get_p 128 10.4 0.001 0.001 28.862 29.219 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.469 25.012 apply_single 128 13.6 0.001 0.001 24.469 25.012 ot_diis_step 117 11.6 0.007 0.008 24.717 24.718 qs_ot_p2m_diag 83 11.4 0.084 0.131 22.264 22.351 init_scf_loop 11 6.9 0.000 0.001 20.284 20.285 cp_dbcsr_syevd 83 12.4 0.005 0.006 19.815 19.821 multiply_cannon_metrocomm3 60168 15.6 0.115 0.120 15.511 18.277 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 17.766 17.947 cp_fm_diag_elpa 83 13.4 0.000 0.001 16.796 16.833 cp_fm_diag_elpa_base 83 14.4 16.724 16.769 16.791 16.827 prepare_preconditioner 11 7.9 0.000 0.000 15.687 15.731 make_preconditioner 11 8.9 0.000 0.000 15.687 15.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.926 15.098 sum_up_and_integrate 128 10.3 0.089 0.108 14.294 14.309 integrate_v_rspace 128 11.3 0.004 0.005 14.204 14.224 make_m2s 5014 13.6 0.106 0.114 13.762 14.103 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.861 13.937 calculate_rho_elec 128 8.7 0.046 0.065 13.860 13.936 make_images 5014 14.6 0.403 0.423 13.582 13.934 init_scf_run 11 5.9 0.000 0.002 13.165 13.166 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.165 13.166 density_rs2pw 128 9.7 0.006 0.008 7.150 10.433 rs_pw_transfer 1046 11.9 0.017 0.019 5.933 9.157 wfi_extrapolate 11 7.9 0.001 0.001 9.155 9.155 cp_fm_cholesky_invert 11 10.9 8.915 8.923 8.915 8.923 calculate_dm_sparse 128 9.5 0.001 0.001 8.751 8.858 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.459 8.595 dbcsr_mm_accdrv_process 124484 16.2 2.984 3.184 7.989 8.519 mp_sum_l 7950 12.9 7.366 8.271 7.366 8.271 pw_transfer 1547 11.6 0.075 0.087 7.772 7.946 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.836 7.906 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.568 7.747 make_images_data 5014 15.6 0.066 0.071 6.752 7.676 grid_integrate_task_list 128 12.3 7.080 7.570 7.080 7.570 multiply_cannon_metrocomm1 60168 15.6 0.090 0.094 5.563 7.189 hybrid_alltoall_any 5200 16.5 0.293 2.266 5.907 7.163 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.055 7.065 fft_wrap_pw1pw2_140 523 13.2 1.280 1.330 6.630 6.818 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.126 6.233 mp_waitany 16020 13.9 2.793 6.068 2.793 6.068 grid_collocate_task_list 128 9.7 4.685 5.928 4.685 5.928 fft3d_ps 1291 14.7 2.134 2.774 5.325 5.625 mp_alltoall_d11v 2415 14.1 4.167 5.465 4.167 5.465 rs_pw_transfer_RS2PW_140 139 11.5 0.283 0.312 2.221 5.440 potential_pw2rs 128 12.3 0.009 0.011 4.643 4.671 cp_fm_cholesky_decompose 22 10.9 4.618 4.634 4.618 4.634 mp_sum_d 4465 12.1 3.480 4.173 3.480 4.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.660000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.272727, yerr=5.816761 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+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 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 840.159232E+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 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11083 960. MP_Sync 87 MP_Alltoall 1969 6004217. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.054 190.815 190.817 qs_mol_dyn_low 1 2.0 0.003 0.004 190.372 190.386 qs_forces 11 3.9 0.006 0.022 190.290 190.291 qs_energies 11 4.9 0.005 0.018 183.348 183.360 scf_env_do_scf 11 5.9 0.001 0.001 166.801 166.811 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 134.132 134.134 velocity_verlet 10 3.0 0.001 0.002 119.840 119.842 dbcsr_multiply_generic 2507 12.6 0.188 0.193 97.467 98.711 qs_scf_new_mos 117 7.6 0.001 0.001 94.030 94.557 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.030 94.556 ot_scf_mini 117 9.6 0.004 0.004 89.205 89.809 multiply_cannon 2507 13.6 0.477 0.530 77.364 81.496 multiply_cannon_loop 2507 14.6 1.249 1.284 74.131 76.794 ot_mini 117 10.6 0.001 0.001 49.907 50.423 mp_waitall_1 214728 16.6 24.734 38.673 24.734 38.673 multiply_cannon_multrec 30084 15.6 21.862 25.984 31.490 35.884 rebuild_ks_matrix 128 8.3 0.001 0.001 33.333 33.958 qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.028 33.332 33.957 init_scf_loop 11 6.9 0.000 0.000 32.582 32.583 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.933 30.494 multiply_cannon_metrocomm3 30084 15.6 0.091 0.097 15.886 29.111 qs_ot_get_derivative 117 11.6 0.001 0.002 27.692 28.284 prepare_preconditioner 11 7.9 0.000 0.000 28.180 28.245 make_preconditioner 11 8.9 0.000 0.000 28.180 28.245 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.863 27.401 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.209 23.330 apply_single 128 13.6 0.001 0.001 22.209 23.330 ot_diis_step 117 11.6 0.014 0.015 22.040 22.042 qs_ot_get_p 128 10.4 0.001 0.001 21.069 21.635 multiply_cannon_sync_h2d 30084 15.6 19.131 21.327 19.131 21.327 cp_fm_cholesky_invert 11 10.9 16.473 16.486 16.473 16.486 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.309 16.344 make_m2s 5014 13.6 0.092 0.101 14.371 15.893 make_images 5014 14.6 1.171 1.356 14.159 15.679 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.165 15.167 sum_up_and_integrate 128 10.3 0.116 0.134 14.734 14.765 integrate_v_rspace 128 11.3 0.004 0.005 14.617 14.653 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.163 14.200 calculate_rho_elec 128 8.7 0.089 0.106 14.162 14.199 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.023 12.048 cp_fm_diag_elpa_base 83 14.4 11.766 11.838 12.016 12.044 init_scf_run 11 5.9 0.000 0.001 11.630 11.631 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.630 11.631 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.919 11.368 make_images_data 5014 15.6 0.065 0.075 8.783 10.661 multiply_cannon_metrocomm4 27577 15.6 0.104 0.120 3.803 10.609 mp_irecv_dv 69486 16.3 3.600 10.213 3.600 10.213 density_rs2pw 128 9.7 0.007 0.007 7.462 9.829 hybrid_alltoall_any 5200 16.5 0.342 1.510 7.565 9.726 dbcsr_mm_accdrv_process 62242 16.2 4.587 5.222 9.083 9.676 pw_transfer 1547 11.6 0.086 0.096 8.817 8.867 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.591 8.645 wfi_extrapolate 11 7.9 0.001 0.001 8.427 8.427 rs_pw_transfer 1046 11.9 0.015 0.017 5.760 8.097 grid_integrate_task_list 128 12.3 7.166 7.689 7.166 7.689 fft_wrap_pw1pw2_140 523 13.2 1.340 1.363 7.587 7.662 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.160 6.934 cp_fm_cholesky_decompose 22 10.9 6.837 6.924 6.837 6.924 calculate_dm_sparse 128 9.5 0.001 0.001 6.606 6.760 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.101 6.110 mp_sum_l 7950 12.9 3.954 6.010 3.954 6.010 grid_collocate_task_list 128 9.7 4.782 5.946 4.782 5.946 fft3d_ps 1291 14.7 2.807 2.993 5.892 5.935 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.366 5.433 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.234 5.387 mp_alltoall_d11v 2415 14.1 4.128 5.083 4.128 5.083 mp_allgather_i34 2507 14.6 1.792 5.024 1.792 5.024 potential_pw2rs 128 12.3 0.016 0.019 4.981 4.999 mp_waitany 11748 13.9 2.530 4.897 2.530 4.897 rs_pw_transfer_RS2PW_140 139 11.5 0.352 0.378 2.138 4.442 mp_sum_d 4470 12.1 2.715 4.135 2.715 4.135 dbcsr_complete_redistribute 395 12.7 0.782 0.868 3.122 3.978 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.789 3.849 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.817000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=797.636364, yerr=5.398194 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 940.265472E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57952. MP_Allreduce 11127 998. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.041 176.608 176.609 qs_mol_dyn_low 1 2.0 0.003 0.003 175.844 175.904 qs_forces 11 3.9 0.004 0.005 175.728 175.742 qs_energies 11 4.9 0.002 0.009 169.052 169.068 scf_env_do_scf 11 5.9 0.001 0.002 153.132 153.133 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.356 118.356 velocity_verlet 10 3.0 0.002 0.002 112.740 112.742 dbcsr_multiply_generic 2507 12.6 0.179 0.184 81.975 82.988 qs_scf_new_mos 117 7.6 0.001 0.001 80.047 80.431 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.047 80.431 ot_scf_mini 117 9.6 0.003 0.004 75.889 76.304 multiply_cannon 2507 13.6 0.503 0.523 62.086 66.727 multiply_cannon_loop 2507 14.6 0.863 0.891 59.040 61.441 ot_mini 117 10.6 0.001 0.001 42.674 43.102 init_scf_loop 11 6.9 0.002 0.015 34.678 34.679 mp_waitall_1 170520 16.6 25.239 34.657 25.239 34.657 rebuild_ks_matrix 128 8.3 0.001 0.001 30.836 31.266 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.022 30.835 31.265 prepare_preconditioner 11 7.9 0.000 0.001 30.624 30.670 make_preconditioner 11 8.9 0.000 0.001 30.624 30.670 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.199 29.659 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.728 28.128 multiply_cannon_multrec 20056 15.6 13.457 16.617 22.331 25.549 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 15.330 24.438 qs_ot_get_derivative 117 11.6 0.002 0.002 22.697 23.117 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.086 21.269 apply_single 128 13.6 0.001 0.001 20.085 21.269 ot_diis_step 117 11.6 0.018 0.019 19.870 19.870 qs_ot_get_p 128 10.4 0.001 0.001 18.573 19.069 multiply_cannon_sync_h2d 20056 15.6 14.149 16.251 14.149 16.251 make_m2s 5014 13.6 0.081 0.086 14.956 15.904 make_images 5014 14.6 1.181 1.272 14.722 15.671 sum_up_and_integrate 128 10.3 0.133 0.144 14.654 14.681 integrate_v_rspace 128 11.3 0.004 0.005 14.521 14.548 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.399 14.427 calculate_rho_elec 128 8.7 0.132 0.148 14.399 14.426 qs_ot_p2m_diag 83 11.4 0.275 0.342 14.395 14.404 cp_fm_cholesky_invert 11 10.9 14.217 14.226 14.217 14.226 cp_dbcsr_syevd 83 12.4 0.007 0.015 13.385 13.395 init_scf_run 11 5.9 0.000 0.001 10.852 10.852 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.852 10.852 make_images_data 5014 15.6 0.059 0.066 9.326 10.743 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.154 10.171 cp_fm_diag_elpa_base 83 14.4 9.729 9.883 10.142 10.157 hybrid_alltoall_any 5200 16.5 0.435 1.991 8.041 9.824 density_rs2pw 128 9.7 0.007 0.007 7.209 9.425 multiply_cannon_metrocomm4 17549 15.6 0.062 0.074 3.477 9.295 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.836 9.153 mp_irecv_dv 50230 16.2 3.354 9.050 3.354 9.050 pw_transfer 1547 11.6 0.086 0.105 8.870 8.977 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.646 8.756 dbcsr_mm_accdrv_process 41502 16.2 5.096 5.488 8.329 8.470 fft_wrap_pw1pw2_140 523 13.2 1.417 1.442 7.673 7.802 grid_integrate_task_list 128 12.3 7.301 7.665 7.301 7.665 wfi_extrapolate 11 7.9 0.001 0.001 7.469 7.469 rs_pw_transfer 1046 11.9 0.014 0.015 5.190 7.405 cp_fm_cholesky_decompose 22 10.9 7.263 7.300 7.263 7.300 cp_fm_upper_to_full 105 14.8 5.679 7.264 5.679 7.264 dbcsr_complete_redistribute 395 12.7 1.175 1.208 4.661 6.436 calculate_dm_sparse 128 9.5 0.001 0.001 5.983 6.087 grid_collocate_task_list 128 9.7 4.970 5.905 4.970 5.905 fft3d_ps 1291 14.7 2.738 2.956 5.761 5.837 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.523 5.533 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.486 5.257 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.494 5.167 mp_alltoall_d11v 2415 14.1 4.385 4.908 4.385 4.908 mp_allgather_i34 2507 14.6 1.553 4.764 1.553 4.764 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.624 4.762 potential_pw2rs 128 12.3 0.021 0.024 4.712 4.729 mp_waitany 11748 13.9 2.391 4.656 2.391 4.656 mp_sum_l 7950 12.9 3.112 4.579 3.112 4.579 rs_pw_transfer_RS2PW_140 139 11.5 0.330 0.353 1.954 4.169 transfer_fm_to_dbcsr 11 9.9 0.019 0.029 2.404 4.132 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.028 4.072 mp_alltoall_i22 716 14.1 1.982 3.862 1.982 3.862 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 3.779 3.789 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.613 3.657 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.609000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=892.454545, yerr=8.897023 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 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 11444702699520 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 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.152639E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+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 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837692480 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58189. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496376. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.042 188.006 188.007 qs_mol_dyn_low 1 2.0 0.003 0.003 187.486 187.545 qs_forces 11 3.9 0.004 0.004 187.383 187.387 qs_energies 11 4.9 0.008 0.055 180.154 180.160 scf_env_do_scf 11 5.9 0.001 0.003 162.665 162.673 velocity_verlet 10 3.0 0.002 0.002 123.146 123.149 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.511 116.513 dbcsr_multiply_generic 2485 12.5 0.184 0.191 79.736 80.442 qs_scf_new_mos 116 7.6 0.001 0.001 79.175 79.492 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.174 79.491 ot_scf_mini 116 9.6 0.004 0.008 74.717 74.995 multiply_cannon 2485 13.5 0.559 0.600 55.428 58.090 multiply_cannon_loop 2485 14.5 1.184 1.214 51.743 53.486 init_scf_loop 11 6.9 0.002 0.012 46.035 46.036 ot_mini 116 10.6 0.001 0.001 42.202 42.480 prepare_preconditioner 11 7.9 0.000 0.000 41.896 41.920 make_preconditioner 11 8.9 0.000 0.002 41.896 41.920 make_full_inverse_cholesky 11 9.9 0.012 0.023 35.439 40.464 multiply_cannon_multrec 29820 15.5 14.128 19.583 26.082 31.013 rebuild_ks_matrix 127 8.3 0.001 0.001 29.811 30.065 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 29.810 30.064 mp_waitall_1 146592 16.7 17.614 28.063 17.614 28.063 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.824 27.051 qs_ot_get_derivative 116 11.6 0.001 0.002 22.719 23.003 make_m2s 4970 13.5 0.096 0.101 20.049 21.145 make_images 4970 14.5 1.933 2.150 19.745 20.839 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.886 19.399 apply_single 127 13.6 0.001 0.001 18.886 19.399 ot_diis_step 116 11.6 0.017 0.018 19.360 19.361 qs_ot_get_p 127 10.4 0.001 0.002 18.852 19.156 cp_fm_upper_to_full 104 14.8 11.457 16.866 11.457 16.866 cp_fm_cholesky_invert 11 10.9 15.885 15.894 15.885 15.894 multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.628 15.601 qs_ot_p2m_diag 82 11.4 0.339 0.385 14.830 14.882 sum_up_and_integrate 127 10.3 0.139 0.149 14.655 14.681 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.565 14.602 calculate_rho_elec 127 8.7 0.174 0.191 14.565 14.601 integrate_v_rspace 127 11.3 0.004 0.005 14.515 14.546 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.571 13.573 dbcsr_complete_redistribute 393 12.7 1.511 1.629 9.011 12.746 make_images_data 4970 15.5 0.062 0.066 10.879 12.663 multiply_cannon_sync_h2d 29820 15.5 11.635 12.347 11.635 12.347 dbcsr_mm_accdrv_process 61748 16.2 7.452 8.303 11.529 12.146 hybrid_alltoall_any 5155 16.4 0.516 2.171 9.630 11.910 init_scf_run 11 5.9 0.000 0.002 11.543 11.545 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.543 11.544 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.658 11.396 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.537 10.547 cp_fm_diag_elpa_base 82 14.4 9.581 9.884 10.530 10.541 transfer_fm_to_dbcsr 11 9.9 0.001 0.003 6.434 10.070 mp_alltoall_i22 712 14.1 5.636 9.430 5.636 9.430 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.195 9.401 pw_transfer 1535 11.6 0.087 0.102 9.053 9.126 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.827 8.908 density_rs2pw 127 9.7 0.006 0.007 6.923 8.416 fft_wrap_pw1pw2_140 519 13.2 1.552 1.581 7.860 7.941 grid_integrate_task_list 127 12.3 7.467 7.927 7.467 7.927 wfi_extrapolate 11 7.9 0.001 0.001 7.697 7.697 cp_fm_cholesky_decompose 22 10.9 7.367 7.462 7.367 7.462 multiply_cannon_metrocomm4 24850 15.5 0.079 0.090 2.693 7.244 mp_irecv_dv 75445 16.2 2.547 6.973 2.547 6.973 calculate_dm_sparse 127 9.5 0.001 0.001 6.142 6.245 rs_pw_transfer 1038 11.9 0.013 0.014 4.642 6.211 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.147 6.203 grid_collocate_task_list 127 9.7 5.121 5.995 5.121 5.995 fft3d_ps 1281 14.7 2.814 2.894 5.770 5.846 mp_alltoall_d11v 2401 14.1 4.899 5.686 4.899 5.686 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.077 5.161 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.781 4.861 potential_pw2rs 127 12.3 0.023 0.023 4.503 4.515 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.458 4.458 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.147 4.198 mp_allgather_i34 2485 14.5 1.797 4.175 1.797 4.175 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.007000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1088.272727, yerr=18.404994 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/19/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 5.865089E+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 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.485824E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350290592 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57947. MP_Allreduce 11127 1165. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.042 174.361 174.361 qs_mol_dyn_low 1 2.0 0.003 0.003 173.917 173.938 qs_forces 11 3.9 0.004 0.004 173.810 173.816 qs_energies 11 4.9 0.004 0.005 166.141 166.151 scf_env_do_scf 11 5.9 0.001 0.001 148.363 148.364 velocity_verlet 10 3.0 0.002 0.003 114.093 114.097 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 112.755 112.756 dbcsr_multiply_generic 2507 12.6 0.179 0.192 74.727 75.249 qs_scf_new_mos 117 7.6 0.001 0.001 74.199 74.311 qs_scf_loop_do_ot 117 8.6 0.001 0.001 74.198 74.310 ot_scf_mini 117 9.6 0.003 0.004 69.745 69.854 multiply_cannon 2507 13.6 0.583 0.616 54.610 58.918 multiply_cannon_loop 2507 14.6 0.448 0.461 49.966 51.080 ot_mini 117 10.6 0.001 0.001 39.824 39.930 init_scf_loop 11 6.9 0.000 0.000 35.462 35.463 mp_waitall_1 125778 16.7 26.331 34.343 26.331 34.343 prepare_preconditioner 11 7.9 0.000 0.000 31.518 31.541 make_preconditioner 11 8.9 0.000 0.000 31.518 31.541 rebuild_ks_matrix 128 8.3 0.001 0.001 29.917 30.046 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.917 30.046 make_full_inverse_cholesky 11 9.9 0.018 0.028 29.416 29.673 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.102 27.221 multiply_cannon_multrec 10028 15.6 10.426 14.578 17.736 22.122 multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 12.640 20.166 ot_diis_step 117 11.6 0.020 0.020 20.010 20.011 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.617 19.902 apply_single 128 13.6 0.001 0.001 19.617 19.902 qs_ot_get_derivative 117 11.6 0.002 0.002 19.745 19.851 make_m2s 5014 13.6 0.067 0.072 16.469 18.874 make_images 5014 14.6 2.319 2.747 16.161 18.564 cp_fm_cholesky_invert 11 10.9 17.961 17.967 17.961 17.967 qs_ot_get_p 128 10.4 0.001 0.001 16.905 17.046 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.342 15.377 calculate_rho_elec 128 8.7 0.259 0.270 15.342 15.376 sum_up_and_integrate 128 10.3 0.181 0.191 14.937 14.987 integrate_v_rspace 128 11.3 0.004 0.004 14.756 14.812 qs_ot_p2m_diag 83 11.4 0.496 0.502 13.189 13.204 make_images_data 5014 15.6 0.051 0.060 10.027 12.545 multiply_cannon_sync_h2d 10028 15.6 11.507 12.395 11.507 12.395 hybrid_alltoall_any 5200 16.5 0.824 3.832 9.849 12.098 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.066 12.069 init_scf_run 11 5.9 0.001 0.006 10.641 10.642 scf_env_initial_rho_setup 11 6.9 0.004 0.006 10.641 10.641 pw_transfer 1547 11.6 0.087 0.100 9.422 9.450 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.196 9.222 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.071 9.082 cp_fm_diag_elpa_base 83 14.4 8.831 8.892 9.064 9.076 fft_wrap_pw1pw2_140 523 13.2 1.916 1.948 8.153 8.191 grid_integrate_task_list 128 12.3 7.761 8.164 7.761 8.164 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 7.922 7.997 cp_fm_cholesky_decompose 22 10.9 7.844 7.969 7.844 7.969 density_rs2pw 128 9.7 0.006 0.006 6.828 7.743 multiply_cannon_metrocomm1 10028 15.6 0.028 0.029 4.434 7.669 wfi_extrapolate 11 7.9 0.001 0.001 7.587 7.587 dbcsr_mm_accdrv_process 20762 16.1 2.679 3.456 6.943 7.579 mp_allgather_i34 2507 14.6 2.831 7.258 2.831 7.258 calculate_dm_sparse 128 9.5 0.001 0.001 6.103 6.214 grid_collocate_task_list 128 9.7 5.465 6.149 5.465 6.149 mp_alltoall_d11v 2415 14.1 5.019 5.869 5.019 5.869 fft3d_ps 1291 14.7 2.769 2.834 5.665 5.721 qs_energies_init_hamiltonians 11 5.9 0.257 0.268 5.604 5.606 dbcsr_complete_redistribute 395 12.7 2.134 2.165 5.147 5.566 multiply_cannon_metrocomm4 7521 15.6 0.024 0.027 1.880 5.379 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.251 5.304 mp_irecv_dv 28860 15.9 1.844 5.295 1.844 5.295 rs_pw_transfer 1046 11.9 0.013 0.013 4.069 4.990 potential_pw2rs 128 12.3 0.026 0.028 4.352 4.366 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.158 4.191 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.600 3.905 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.732 3.768 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.719 3.732 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.334 3.636 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.569 3.632 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.475 3.512 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.361000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1383.272727, yerr=45.172580 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 11.785520E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1979552 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.3 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 3.147289E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101080 MPI messages size (bytes): total size 1.144901E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.326685E+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 45568 35366371328 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726591885696 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 58825. MP_Allreduce 11137 1501. MP_Sync 87 MP_Alltoall 1724 36993750. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.048 297.456 297.457 qs_mol_dyn_low 1 2.0 0.003 0.003 296.871 296.901 qs_forces 11 3.9 0.005 0.005 296.754 296.760 qs_energies 11 4.9 0.001 0.001 287.417 287.426 scf_env_do_scf 11 5.9 0.001 0.001 264.725 264.733 velocity_verlet 10 3.0 0.002 0.003 213.550 213.558 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 141.768 141.770 init_scf_loop 11 6.9 0.000 0.000 122.709 122.713 prepare_preconditioner 11 7.9 0.000 0.000 117.686 117.709 make_preconditioner 11 8.9 0.000 0.000 117.686 117.709 make_full_inverse_cholesky 11 9.9 0.036 0.039 94.107 114.795 qs_scf_new_mos 118 7.6 0.001 0.001 90.676 90.778 qs_scf_loop_do_ot 118 8.6 0.001 0.001 90.675 90.777 ot_scf_mini 118 9.6 0.004 0.004 85.820 85.846 dbcsr_multiply_generic 2527 12.6 0.212 0.223 84.501 85.087 cp_fm_upper_to_full 105 14.8 52.081 74.588 52.081 74.588 multiply_cannon 2527 13.6 0.713 0.771 59.247 60.035 multiply_cannon_loop 2527 14.6 0.479 0.484 55.333 56.747 ot_mini 118 10.6 0.001 0.001 45.213 45.237 dbcsr_complete_redistribute 395 12.7 3.990 4.048 29.161 41.801 rebuild_ks_matrix 129 8.3 0.001 0.001 38.503 38.551 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 38.503 38.551 copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.833 38.477 transfer_fm_to_dbcsr 11 9.9 0.028 0.034 23.533 35.948 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.509 35.551 mp_alltoall_i22 718 14.1 21.366 34.099 21.366 34.099 cp_fm_cholesky_invert 11 10.9 33.002 33.009 33.002 33.009 mp_waitall_1 104500 16.8 28.795 32.525 28.795 32.525 qs_ot_get_p 129 10.4 0.001 0.001 24.958 25.017 qs_ot_get_derivative 118 11.6 0.002 0.002 24.409 24.438 make_m2s 5054 13.6 0.076 0.078 20.651 21.785 make_images 5054 14.6 3.779 3.905 20.168 21.304 qs_ot_p2m_diag 83 11.4 0.879 0.884 20.927 20.957 ot_diis_step 118 11.6 0.022 0.022 20.772 20.772 qs_rho_update_rho_low 129 7.7 0.001 0.001 20.643 20.668 calculate_rho_elec 129 8.7 0.486 0.487 20.642 20.667 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.009 20.205 apply_single 129 13.6 0.001 0.001 20.008 20.204 multiply_cannon_metrocomm3 10108 15.6 0.024 0.026 18.708 19.973 sum_up_and_integrate 129 10.3 0.323 0.325 19.753 19.825 integrate_v_rspace 129 11.3 0.004 0.004 19.429 19.500 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.197 19.201 multiply_cannon_multrec 10108 15.6 10.652 12.551 18.295 18.396 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.029 16.029 cp_fm_diag_elpa_base 83 14.4 11.688 13.289 16.025 16.025 multiply_cannon_sync_h2d 10108 15.6 15.765 15.777 15.765 15.777 hybrid_alltoall_any 5240 16.5 1.307 3.042 11.459 13.438 make_images_data 5054 15.6 0.059 0.063 11.345 13.253 init_scf_run 11 5.9 0.000 0.001 12.663 12.663 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.663 12.663 pw_transfer 1559 11.6 0.094 0.096 11.358 11.364 fft_wrap_pw1pw2 1301 12.7 0.012 0.012 11.120 11.128 fft_wrap_pw1pw2_140 527 13.2 3.094 3.119 9.903 9.912 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.348 9.375 mp_alltoall_d11v 2423 14.1 8.433 9.366 8.433 9.366 dbcsr_mm_accdrv_process 20926 16.1 3.908 5.784 7.401 9.275 wfi_extrapolate 11 7.9 0.001 0.001 9.140 9.140 grid_integrate_task_list 129 12.3 8.648 8.836 8.648 8.836 cp_fm_cholesky_decompose 22 10.9 8.743 8.779 8.743 8.779 density_rs2pw 129 9.7 0.005 0.006 8.002 8.176 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.977 7.978 calculate_dm_sparse 129 9.5 0.001 0.001 6.689 6.780 grid_collocate_task_list 129 9.7 6.484 6.555 6.484 6.555 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.298 6.354 rs_scatter_matrices 140 9.7 3.704 4.823 6.121 6.350 fft3d_ps 1301 14.7 2.862 2.871 6.164 6.188 copy_dbcsr_to_fm 186 11.8 0.004 0.004 5.991 6.041 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=297.457000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2862.636364, yerr=154.787404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 1.259389E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 19609392. 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 0.019 0.034 85.980 85.981 qs_energies 1 2.0 0.000 0.000 85.287 85.294 ls_scf 1 3.0 0.000 0.000 84.193 84.199 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.964 73.111 multiply_cannon 111 7.7 0.017 0.020 56.134 57.228 multiply_cannon_loop 111 8.7 0.198 0.214 52.604 54.017 ls_scf_main 1 4.0 0.000 0.000 52.526 52.526 density_matrix_trs4 2 5.0 0.002 0.003 46.954 47.055 ls_scf_init_scf 1 4.0 0.000 0.000 28.582 28.584 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.446 27.492 mp_waitall_1 11031 10.9 22.504 26.079 22.504 26.079 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.198 25.216 multiply_cannon_multrec 2664 9.7 8.237 8.965 15.679 17.422 multiply_cannon_sync_h2d 2664 9.7 13.684 15.324 13.684 15.324 make_m2s 222 7.7 0.009 0.012 13.211 13.642 make_images 222 8.7 0.101 0.111 13.189 13.623 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.610 12.430 make_images_data 222 9.7 0.005 0.006 7.782 8.421 dbcsr_mm_accdrv_process 4760 10.4 0.501 0.610 7.061 8.051 hybrid_alltoall_any 227 10.6 0.218 1.869 6.716 7.806 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.448 7.293 dbcsr_mm_accdrv_process_sort 4760 11.4 6.358 7.273 6.358 7.273 calculate_norms 4752 9.8 5.537 6.273 5.537 6.273 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.025 5.204 mp_sum_l 887 5.1 3.083 4.830 3.083 4.830 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.282 3.630 make_images_sizes 222 9.7 0.000 0.000 0.742 3.407 mp_alltoall_i44 222 10.7 0.741 3.407 0.741 3.407 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.053 3.289 mp_irecv_dv 6231 10.9 2.036 3.277 2.036 3.277 arnoldi_extremal 4 6.8 0.000 0.000 3.243 3.270 arnoldi_normal_ev 4 7.8 0.001 0.003 3.242 3.270 build_subspace 16 8.4 0.009 0.012 3.145 3.147 ls_scf_post 1 4.0 0.000 0.000 3.084 3.092 ls_scf_store_result 1 5.0 0.000 0.000 2.857 2.885 dbcsr_special_finalize 555 9.7 0.005 0.006 2.328 2.774 dbcsr_merge_single_wm 555 10.7 0.486 0.620 2.320 2.766 make_images_pack 222 9.7 2.211 2.629 2.213 2.631 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.323 2.571 dbcsr_matrix_vector_mult_local 304 10.0 2.070 2.471 2.072 2.473 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.364 2.465 dbcsr_sort_data 658 11.4 2.092 2.464 2.092 2.464 buffer_matrices_ensure_size 222 8.7 1.834 2.211 1.834 2.211 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.785 1.787 rebuild_ks_matrix 3 7.3 0.000 0.000 1.776 1.777 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.776 1.777 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.981000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 2.082251E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.061 91.891 91.891 qs_energies 1 2.0 0.000 0.000 91.326 91.330 ls_scf 1 3.0 0.000 0.000 89.800 89.803 dbcsr_multiply_generic 111 6.7 0.016 0.017 75.661 76.029 multiply_cannon 111 7.7 0.030 0.041 53.584 56.872 ls_scf_main 1 4.0 0.000 0.000 55.188 55.194 multiply_cannon_loop 111 8.7 0.117 0.123 50.278 53.518 density_matrix_trs4 2 5.0 0.002 0.003 49.328 49.506 ls_scf_init_scf 1 4.0 0.000 0.000 31.047 31.049 mp_waitall_1 9105 10.9 21.269 30.256 21.269 30.256 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.829 29.925 multiply_cannon_multrec 1332 9.7 13.283 17.367 22.641 27.881 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.393 27.408 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.859 20.888 make_m2s 222 7.7 0.008 0.009 15.374 16.017 make_images 222 8.7 1.588 1.985 15.343 15.986 dbcsr_mm_accdrv_process 4041 10.4 0.280 0.472 8.952 10.558 dbcsr_mm_accdrv_process_sort 4041 11.4 8.537 10.119 8.537 10.119 make_images_data 222 9.7 0.004 0.005 8.839 9.771 hybrid_alltoall_any 227 10.6 0.524 2.463 8.278 9.264 mp_sum_l 887 5.1 5.386 8.690 5.386 8.690 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.249 7.758 mp_irecv_dv 3311 11.0 3.229 7.681 3.229 7.681 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.181 6.975 calculate_norms 2376 9.8 6.000 6.807 6.000 6.807 multiply_cannon_sync_h2d 1332 9.7 4.734 5.768 4.734 5.768 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.115 5.353 arnoldi_extremal 4 6.8 0.000 0.000 4.655 4.684 arnoldi_normal_ev 4 7.8 0.001 0.005 4.655 4.684 build_subspace 16 8.4 0.014 0.021 4.385 4.388 ls_scf_post 1 4.0 0.000 0.000 3.564 3.569 ls_scf_store_result 1 5.0 0.000 0.000 3.258 3.387 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.138 3.383 dbcsr_matrix_vector_mult_local 304 10.0 2.736 3.218 2.738 3.219 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.691 2.812 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.211 2.721 mp_allgather_i34 111 8.7 1.001 2.380 1.001 2.380 make_images_pack 222 9.7 2.030 2.370 2.033 2.373 dbcsr_sort_data 436 11.2 1.840 2.061 1.840 2.061 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.888 1.890 rebuild_ks_matrix 3 7.3 0.000 0.000 1.875 1.877 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.875 1.877 dbcsr_data_new 4174 10.1 1.610 1.850 1.610 1.850 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.891000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1711.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 2.753651E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.048 94.715 94.716 qs_energies 1 2.0 0.000 0.000 94.086 94.109 ls_scf 1 3.0 0.000 0.001 92.646 92.670 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.226 77.516 ls_scf_main 1 4.0 0.000 0.006 57.699 57.703 multiply_cannon 111 7.7 0.040 0.107 52.862 57.276 multiply_cannon_loop 111 8.7 0.100 0.105 49.134 53.289 density_matrix_trs4 2 5.0 0.003 0.015 51.630 51.810 mp_waitall_1 7281 11.0 23.854 33.985 23.854 33.985 ls_scf_init_scf 1 4.0 0.000 0.002 31.437 31.439 ls_scf_init_matrix_S 1 5.0 0.000 0.001 30.169 30.249 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.169 27.181 multiply_cannon_multrec 888 9.7 12.744 15.432 21.399 24.696 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.826 23.087 make_m2s 222 7.7 0.007 0.008 17.604 18.923 make_images 222 8.7 1.981 2.297 17.566 18.885 make_images_data 222 9.7 0.004 0.005 10.054 11.467 hybrid_alltoall_any 227 10.6 0.623 2.879 9.723 11.186 dbcsr_mm_accdrv_process 3754 10.4 0.239 0.405 8.194 9.370 mp_sum_l 887 5.1 5.199 9.004 5.199 9.004 dbcsr_mm_accdrv_process_sort 3754 11.4 7.813 8.965 7.813 8.965 multiply_cannon_sync_h2d 888 9.7 5.958 7.427 5.958 7.427 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.068 7.116 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.419 6.924 mp_irecv_dv 2335 11.1 2.404 6.880 2.404 6.880 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.601 6.797 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.518 5.718 arnoldi_extremal 4 6.8 0.000 0.000 5.057 5.078 arnoldi_normal_ev 4 7.8 0.001 0.005 5.057 5.078 calculate_norms 1584 9.8 4.309 4.791 4.309 4.791 build_subspace 16 8.4 0.014 0.020 4.748 4.756 mp_allgather_i34 111 8.7 1.523 4.399 1.523 4.399 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.426 3.746 dbcsr_matrix_vector_mult_local 304 10.0 3.005 3.571 3.007 3.573 ls_scf_post 1 4.0 0.003 0.026 3.510 3.535 ls_scf_store_result 1 5.0 0.000 0.000 3.258 3.338 ls_scf_dm_to_ks 2 5.0 0.001 0.018 2.921 3.032 make_images_pack 222 9.7 2.088 2.544 2.091 2.547 dbcsr_sort_data 325 11.1 1.904 2.157 1.904 2.157 make_images_sizes 222 9.7 0.000 0.000 0.930 2.055 mp_alltoall_i44 222 10.7 0.930 2.055 0.930 2.055 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.963 1.965 rebuild_ks_matrix 3 7.3 0.000 0.000 1.946 1.947 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.946 1.947 dbcsr_data_release 9322 10.9 1.299 1.938 1.299 1.938 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.716000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2165.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 3.325751E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.072 98.473 98.474 qs_energies 1 2.0 0.000 0.000 97.784 97.792 ls_scf 1 3.0 0.000 0.001 96.067 96.073 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.108 79.322 ls_scf_main 1 4.0 0.000 0.001 59.317 59.318 multiply_cannon 111 7.7 0.058 0.131 52.225 56.580 density_matrix_trs4 2 5.0 0.003 0.007 53.127 53.236 multiply_cannon_loop 111 8.7 0.115 0.127 47.091 50.138 ls_scf_init_scf 1 4.0 0.000 0.002 33.506 33.509 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.832 31.888 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.018 29.342 29.357 mp_waitall_1 6369 11.0 23.011 29.107 23.011 29.107 multiply_cannon_multrec 1332 9.7 14.171 17.339 22.268 25.255 make_m2s 222 7.7 0.008 0.009 21.081 22.543 make_images 222 8.7 3.146 3.623 21.030 22.494 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.567 17.776 make_images_data 222 9.7 0.004 0.005 11.779 13.369 hybrid_alltoall_any 227 10.6 0.801 3.769 11.085 13.034 dbcsr_mm_accdrv_process 3641 10.4 0.207 0.423 7.685 9.198 dbcsr_mm_accdrv_process_sort 3641 11.4 7.262 8.788 7.262 8.788 mp_sum_l 887 5.1 4.218 7.827 4.218 7.827 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.322 6.185 multiply_cannon_sync_h2d 1332 9.7 5.525 6.125 5.525 6.125 multiply_cannon_metrocomm4 1110 9.7 0.004 0.007 2.072 6.010 mp_irecv_dv 3229 10.9 2.049 5.933 2.049 5.933 arnoldi_extremal 4 6.8 0.000 0.000 5.240 5.263 arnoldi_normal_ev 4 7.8 0.001 0.004 5.240 5.263 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.503 5.259 build_subspace 16 8.4 0.014 0.021 4.893 4.903 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.531 4.711 mp_allgather_i34 111 8.7 2.246 4.659 2.246 4.659 calculate_norms 2376 9.8 4.199 4.543 4.199 4.543 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.567 3.895 dbcsr_matrix_vector_mult_local 304 10.0 3.161 3.657 3.163 3.659 dbcsr_sort_data 658 11.4 3.061 3.473 3.061 3.473 ls_scf_post 1 4.0 0.000 0.001 3.243 3.250 dbcsr_special_finalize 555 9.7 0.006 0.007 2.799 3.227 dbcsr_merge_single_wm 555 10.7 0.537 0.660 2.790 3.218 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.080 3.150 ls_scf_store_result 1 5.0 0.000 0.000 2.972 3.046 dbcsr_data_release 10477 10.7 1.580 2.443 1.580 2.443 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.411 2.412 rebuild_ks_matrix 3 7.3 0.000 0.000 2.387 2.388 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.010 2.387 2.388 dbcsr_finalize 304 7.8 0.050 0.062 1.826 2.011 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.474000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 4.694856E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.056 99.707 99.708 qs_energies 1 2.0 0.000 0.000 98.952 98.956 ls_scf 1 3.0 0.000 0.000 96.955 96.960 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.100 78.349 ls_scf_main 1 4.0 0.000 0.000 62.256 62.257 multiply_cannon 111 7.7 0.095 0.167 55.591 60.747 density_matrix_trs4 2 5.0 0.002 0.003 55.023 55.116 multiply_cannon_loop 111 8.7 0.069 0.077 50.996 52.594 mp_waitall_1 5436 11.0 26.436 32.093 26.436 32.093 ls_scf_init_scf 1 4.0 0.000 0.000 30.964 30.966 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.693 29.737 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.390 27.402 multiply_cannon_multrec 444 9.7 14.055 16.579 21.237 23.248 make_m2s 222 7.7 0.006 0.006 17.656 20.217 make_images 222 8.7 3.734 4.447 17.592 20.156 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.068 16.291 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.303 15.201 make_images_data 222 9.7 0.003 0.004 9.871 12.333 hybrid_alltoall_any 227 10.6 0.791 3.775 9.680 12.124 dbcsr_mm_accdrv_process 3003 10.4 0.174 0.343 6.892 8.164 dbcsr_mm_accdrv_process_sort 3003 11.4 6.536 7.656 6.536 7.656 multiply_cannon_sync_h2d 444 9.7 6.533 7.602 6.533 7.602 mp_allgather_i34 111 8.7 2.817 7.007 2.817 7.007 arnoldi_extremal 4 6.8 0.000 0.000 5.775 5.782 arnoldi_normal_ev 4 7.8 0.002 0.005 5.775 5.782 build_subspace 16 8.4 0.015 0.020 5.380 5.388 mp_sum_l 887 5.1 2.886 5.116 2.886 5.116 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.697 4.850 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.150 4.333 dbcsr_matrix_vector_mult_local 304 10.0 3.651 4.123 3.653 4.125 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.663 3.910 mp_irecv_dv 1241 11.2 1.646 3.884 1.646 3.884 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.942 3.786 ls_scf_post 1 4.0 0.000 0.000 3.734 3.738 calculate_norms 792 9.8 3.558 3.733 3.558 3.733 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.601 3.702 make_images_sizes 222 9.7 0.000 0.000 1.119 3.511 mp_alltoall_i44 222 10.7 1.119 3.510 1.119 3.510 ls_scf_store_result 1 5.0 0.000 0.000 3.319 3.358 dbcsr_finalize 304 7.8 0.062 0.078 2.200 2.301 dbcsr_merge_all 275 8.9 0.473 0.527 2.052 2.138 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.075 2.076 rebuild_ks_matrix 3 7.3 0.000 0.000 2.042 2.044 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.042 2.044 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.708000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3602.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_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 8.772989E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.144 0.239 114.462 114.462 qs_energies 1 2.0 0.000 0.000 112.320 112.333 ls_scf 1 3.0 0.000 0.000 109.395 109.408 dbcsr_multiply_generic 111 6.7 0.023 0.027 82.888 82.982 ls_scf_main 1 4.0 0.000 0.000 65.809 65.811 multiply_cannon 111 7.7 0.124 0.186 55.313 57.003 density_matrix_trs4 2 5.0 0.002 0.003 56.517 56.571 multiply_cannon_loop 111 8.7 0.068 0.070 51.929 52.952 ls_scf_init_scf 1 4.0 0.000 0.000 39.903 39.904 ls_scf_init_matrix_S 1 5.0 0.000 0.000 38.318 38.334 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 35.481 35.492 mp_waitall_1 4527 11.1 22.827 27.768 22.827 27.768 make_m2s 222 7.7 0.007 0.007 24.003 24.889 make_images 222 8.7 4.595 4.990 23.893 24.779 multiply_cannon_multrec 444 9.7 17.908 18.587 22.592 23.298 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.011 16.492 hybrid_alltoall_any 227 10.6 1.663 3.634 13.011 15.852 make_images_data 222 9.7 0.004 0.004 13.226 15.515 multiply_cannon_sync_h2d 444 9.7 8.840 8.882 8.840 8.882 arnoldi_extremal 4 6.8 0.000 0.000 7.307 7.319 arnoldi_normal_ev 4 7.8 0.003 0.009 7.307 7.319 build_subspace 16 8.4 0.026 0.036 6.759 6.772 compute_matrix_preconditioner 1 6.0 0.002 0.002 6.345 6.352 acc_transpose_blocks 444 9.7 0.002 0.002 5.035 5.732 acc_transpose_blocks_kernels 444 10.7 0.005 0.005 4.999 5.696 jit_kernel_transpose 1 13.0 4.994 5.691 4.994 5.691 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.394 5.531 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.249 5.342 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.024 5.254 dbcsr_matrix_vector_mult_local 304 10.0 4.935 5.227 4.938 5.230 dbcsr_mm_accdrv_process 1814 10.4 0.237 0.333 4.514 4.632 dbcsr_mm_accdrv_process_sort 1814 11.4 4.208 4.344 4.208 4.344 ls_scf_post 1 4.0 0.000 0.000 3.683 3.695 make_images_sizes 222 9.7 0.000 0.000 1.417 3.468 mp_alltoall_i44 222 10.7 1.417 3.467 1.417 3.467 ls_scf_store_result 1 5.0 0.000 0.000 3.418 3.429 calculate_norms 792 9.8 3.246 3.279 3.246 3.279 dbcsr_finalize 304 7.8 0.082 0.090 3.088 3.173 mp_allgather_i34 111 8.7 0.992 3.043 0.992 3.043 dbcsr_merge_all 275 8.9 0.891 0.918 2.873 2.952 dbcsr_complete_redistribute 5 7.6 1.496 1.554 2.827 2.943 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.894 2.894 dbcsr_data_release 12724 10.6 2.324 2.877 2.324 2.877 matrix_ls_to_qs 2 6.0 0.000 0.000 2.454 2.576 dbcsr_sort_data 325 11.1 2.445 2.504 2.445 2.504 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.496 2.498 rebuild_ks_matrix 3 7.3 0.000 0.000 2.430 2.432 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.430 2.432 dbcsr_new_transposed 4 7.5 0.270 0.310 2.328 2.338 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=114.462000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6897.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 585.805824E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 357180720. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.097 227.745 227.747 qs_mol_dyn_low 1 2.0 0.003 0.004 226.698 226.734 qs_forces 5 3.8 0.004 0.007 226.618 226.620 qs_energies 5 4.8 0.002 0.041 223.221 223.237 scf_env_do_scf 5 5.8 0.000 0.001 206.364 206.368 scf_env_do_scf_inner_loop 105 6.6 0.003 0.019 180.254 180.262 qs_scf_new_mos 105 7.6 0.000 0.001 139.946 140.104 qs_scf_loop_do_ot 105 8.6 0.001 0.001 139.945 140.104 dbcsr_multiply_generic 1445 12.2 0.126 0.134 133.399 133.837 ot_scf_mini 105 9.6 0.003 0.004 130.111 130.250 multiply_cannon 1445 13.2 0.274 0.285 115.251 117.516 multiply_cannon_loop 1445 14.2 2.347 2.471 113.488 114.640 velocity_verlet 4 3.0 0.002 0.015 104.704 104.706 ot_mini 105 10.6 0.001 0.001 59.187 59.309 multiply_cannon_multrec 69360 15.2 32.096 37.240 40.122 45.644 qs_ot_get_p 112 10.4 0.001 0.001 41.460 41.706 mp_waitall_1 488190 16.1 33.037 41.147 33.037 41.147 qs_ot_get_derivative 55 11.6 0.001 0.001 37.608 37.745 multiply_cannon_sync_h2d 69360 15.2 31.238 35.923 31.238 35.923 multiply_cannon_metrocomm3 69360 15.2 0.202 0.212 24.106 32.988 qs_ot_p2m_diag 40 11.0 0.022 0.133 30.878 30.955 rebuild_ks_matrix 110 8.4 0.000 0.000 29.084 29.243 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.024 29.084 29.243 cp_dbcsr_syevd 40 12.0 0.002 0.004 28.024 28.026 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.653 26.797 init_scf_loop 7 6.6 0.000 0.004 26.080 26.081 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 22.981 23.217 apply_single 62 13.6 0.000 0.000 22.981 23.217 cp_fm_syevd 40 13.0 0.000 0.000 22.885 23.028 prepare_preconditioner 7 7.6 0.000 0.000 21.173 21.200 make_preconditioner 7 8.6 0.000 0.002 21.173 21.200 ot_new_cg_direction 55 11.6 0.001 0.001 20.910 20.910 cp_fm_redistribute_end 40 14.0 9.120 18.197 9.125 18.199 cp_fm_syevd_base 40 14.0 9.066 18.148 9.066 18.148 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.191 17.544 calculate_rho_elec 110 8.6 0.030 0.033 17.190 17.543 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.286 14.440 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.222 14.286 init_scf_run 5 5.8 0.000 0.002 14.201 14.202 scf_env_initial_rho_setup 5 6.8 0.002 0.003 14.201 14.202 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.187 13.288 rs_pw_transfer 690 11.5 0.011 0.012 11.416 12.712 density_rs2pw 110 9.6 0.006 0.007 11.327 12.569 pw_transfer 1645 12.4 0.083 0.112 12.077 12.328 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 11.935 12.191 mp_sum_l 4764 12.2 11.311 12.156 11.311 12.156 calculate_dm_sparse 110 9.5 0.000 0.001 11.561 11.750 qs_vxc_create 110 10.4 0.002 0.028 10.421 10.474 fft_wrap_pw1pw2_240 915 15.0 1.193 1.291 10.155 10.389 cp_fm_cholesky_invert 7 10.6 9.997 10.006 9.997 10.006 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 9.914 9.984 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 9.628 9.644 check_diag 80 13.5 8.588 8.860 9.353 9.497 calculate_first_density_matrix 1 7.0 0.000 0.002 9.373 9.385 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.183 9.228 acc_transpose_blocks 69360 15.2 0.336 0.365 8.432 9.220 dbcsr_mm_accdrv_process 154766 15.8 3.785 4.044 7.892 9.216 sum_up_and_integrate 60 10.3 0.028 0.031 8.679 8.693 integrate_v_rspace 60 11.3 0.001 0.002 8.651 8.666 fft3d_pb 915 16.0 2.381 2.685 8.218 8.484 multiply_cannon_metrocomm1 69360 15.2 0.092 0.099 4.385 8.396 xc_rho_set_and_dset_create 110 12.4 0.077 0.103 7.333 7.592 acc_transpose_blocks_kernels 69360 16.2 0.809 0.867 6.650 7.331 xc_vxc_pw_create 60 11.3 0.039 0.050 6.991 7.043 make_m2s 2890 13.2 0.082 0.095 6.383 6.959 make_images 2890 14.2 0.240 0.260 6.272 6.849 make_full_single_inverse 7 9.6 0.001 0.005 6.678 6.706 jit_kernel_transpose 5 15.0 5.841 6.477 5.841 6.477 xc_pw_derive 510 13.4 0.006 0.007 6.180 6.278 mp_waitany 7680 13.5 4.431 5.819 4.431 5.819 mp_alltoall_z22v 2340 17.7 5.295 5.574 5.295 5.574 potential_pw2rs 60 12.3 0.003 0.003 4.884 4.915 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=227.747000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.000000, yerr=1.788854 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a7c7cb152c214f2aa9e9d66ac02b6f172b700f7e Summary: empty Status: OK