=== 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: e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b ################# 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 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # 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. # # Author: Matthias Krack (19.04.2023) # # \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/01 job id: 46162465 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/02 job id: 46162467 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/03 job id: 46162471 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/04 job id: 46162473 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/05 job id: 46162475 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/06 job id: 46162476 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/07 job id: 46162477 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/08 job id: 46162478 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/09 job id: 46162480 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/10 job id: 46162481 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/11 job id: 46162483 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/12 job id: 46162489 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/13 job id: 46162490 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/14 job id: 46162491 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/15 job id: 46162493 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/16 job id: 46162497 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/17 job id: 46162498 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/18 job id: 46162499 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/19 job id: 46162500 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/20 job id: 46162502 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/21 job id: 46162504 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/22 job id: 46162505 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/23 job id: 46162506 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/24 job id: 46162508 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/25 job id: 46162509 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/26 job id: 46162510 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/27 job id: 46162511 --- 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/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.037 133.749 133.749 farming_run 1 2.0 133.238 133.240 133.711 133.714 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.464766E+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 1103589. MP_Allreduce 491 2254389. 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 0.008 0.027 115.100 115.101 qs_energies 1 2.0 0.000 0.000 114.908 114.909 mp2_main 1 3.0 0.000 0.000 112.867 112.869 mp2_gpw_main 1 4.0 0.019 0.026 111.854 111.856 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.879 93.379 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.453 55.954 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.171 41.775 47.223 get_2c_integrals 1 6.0 0.000 0.000 36.850 37.255 integrate_v_rspace 273 8.0 0.438 0.452 25.146 30.297 pw_transfer 6555 10.6 0.373 0.386 27.373 27.989 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.030 26.684 grid_integrate_task_list 273 9.0 20.957 26.574 20.957 26.574 fft_wrap_pw1pw2_100 2178 12.4 1.187 1.410 23.562 24.214 compute_2c_integrals 1 7.0 0.002 0.002 19.522 19.523 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.847 19.254 mp2_eri_2c_integrate_gpw 1 9.0 2.372 2.424 18.845 19.250 rpa_ri_compute_en 1 5.0 0.000 0.000 18.866 19.086 cp_fm_cholesky_decompose 12 8.2 17.267 17.689 17.267 17.689 fft3d_s 5443 13.4 16.149 16.663 16.171 16.684 cholesky_decomp 1 7.0 0.000 0.000 16.177 16.606 ao_to_mo_and_store_B_mult_1 272 7.0 10.854 15.574 10.854 15.574 calculate_wavefunction 272 8.0 5.435 5.584 12.553 13.169 rpa_num_int 1 6.0 0.000 0.000 10.630 10.630 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.622 10.629 calc_mat_Q 8 8.0 0.000 0.000 9.490 9.573 contract_S_to_Q 8 9.0 0.000 0.000 8.911 8.995 calc_potential_gpw 544 9.5 0.005 0.006 8.236 8.633 parallel_gemm_fm 14 9.1 0.000 0.000 8.489 8.581 parallel_gemm_fm_cosma 14 10.1 8.489 8.581 8.489 8.581 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.200 8.476 potential_pw2rs 545 10.0 0.108 0.110 7.689 8.334 collocate_single_gaussian 272 10.0 0.039 0.042 7.458 7.689 create_integ_mat 1 6.0 0.022 0.027 7.642 7.642 array2fm 1 7.0 0.000 0.000 6.686 7.092 pw_scatter_s 2720 13.7 4.422 4.624 4.422 4.624 pw_gather_s 2722 13.2 3.872 4.221 3.872 4.221 array2fm_buffer_send 1 8.0 2.971 3.172 2.971 3.172 pw_poisson_solve 545 10.5 1.100 1.146 2.151 2.392 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.855145, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2810.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.038 398.021 398.021 farming_run 1 2.0 397.246 397.250 397.987 397.989 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.224077E+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 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 10679198. 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 0.028 210.709 210.710 qs_energies 1 2.0 0.000 0.000 210.406 210.417 scf_env_do_scf 1 3.0 0.000 0.000 107.134 107.134 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.188 106.197 rebuild_ks_matrix 4 6.0 0.000 0.000 106.187 106.196 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.065 106.187 106.196 hfx_ks_matrix 4 8.0 0.001 0.001 105.793 105.798 integrate_four_center 4 9.0 0.144 0.450 105.793 105.797 mp2_main 1 3.0 0.000 0.000 102.986 102.998 mp2_gpw_main 1 4.0 0.032 0.044 102.146 102.160 integrate_four_center_main 4 10.0 0.107 0.511 97.098 100.431 integrate_four_center_bin 265 11.0 96.991 100.414 96.991 100.414 init_scf_loop 1 4.0 0.000 0.000 92.856 92.856 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 75.003 76.233 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.588 55.816 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.162 42.158 47.208 integrate_v_rspace 95 8.0 0.397 0.565 28.544 33.614 pw_transfer 2240 10.6 0.144 0.163 29.941 30.350 ao_to_mo_and_store_B_mult_1 91 7.0 10.741 29.778 10.741 29.778 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.950 29.343 grid_integrate_task_list 95 9.0 23.824 29.048 23.824 29.048 mp2_ri_gpw_compute_en 1 5.0 0.059 0.073 27.001 28.771 fft_wrap_pw1pw2_100 730 12.4 1.277 1.450 26.652 26.996 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.848 1.899 25.123 25.132 get_2c_integrals 1 6.0 0.000 0.000 20.332 20.351 compute_2c_integrals 1 7.0 0.002 0.003 19.316 19.319 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.880 19.193 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.869 18.879 19.191 fft3d_s 1823 13.4 18.426 18.701 18.439 18.714 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.275 14.275 calculate_wavefunction 91 8.0 2.014 2.054 9.739 9.971 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.585 8.814 9.412 potential_pw2rs 186 10.0 0.034 0.035 8.634 9.135 local_gemm 172 8.0 8.255 8.837 8.255 8.837 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.250 8.596 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.515 8.069 8.527 calc_potential_gpw 182 9.5 0.002 0.002 7.933 8.250 collocate_single_gaussian 91 10.0 0.017 0.022 7.892 8.158 mp_sendrecv_dm3 2068 8.0 6.100 6.544 6.100 6.544 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.444 6.347 6.444 mp_sync 37 10.5 3.365 5.915 3.365 5.915 pw_gather_s 912 13.2 4.909 5.359 4.909 5.359 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.152632, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 448.475136E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 1413447. 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 0.019 0.038 52.198 52.199 qs_mol_dyn_low 1 2.0 0.003 0.003 51.901 51.913 qs_forces 11 3.9 0.002 0.003 51.824 51.826 qs_energies 11 4.9 0.001 0.001 50.369 50.381 scf_env_do_scf 11 5.9 0.000 0.001 44.523 44.524 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 42.539 42.539 qs_scf_new_mos 108 7.5 0.000 0.001 32.565 32.854 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.564 32.853 dbcsr_multiply_generic 2286 12.5 0.089 0.092 32.219 32.638 ot_scf_mini 108 9.5 0.002 0.002 30.944 31.137 multiply_cannon 2286 13.5 0.194 0.208 25.433 26.985 multiply_cannon_loop 2286 14.5 1.472 1.572 24.769 26.371 velocity_verlet 10 3.0 0.004 0.024 25.213 25.213 ot_mini 108 10.5 0.001 0.001 18.620 18.867 qs_ot_get_derivative 108 11.5 0.001 0.001 15.699 15.880 mp_waitall_1 245248 16.5 7.928 14.118 7.928 14.118 multiply_cannon_metrocomm3 54864 15.5 0.069 0.076 5.726 12.528 multiply_cannon_multrec 54864 15.5 4.292 6.682 7.517 10.934 qs_ot_get_p 119 10.4 0.001 0.001 7.823 8.153 rebuild_ks_matrix 119 8.3 0.000 0.000 7.799 7.924 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.799 7.924 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.867 6.980 multiply_cannon_sync_h2d 54864 15.5 6.027 6.949 6.027 6.949 mp_sum_l 7207 12.9 4.984 6.655 4.984 6.655 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.416 5.852 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.194 5.289 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.209 5.259 init_scf_run 11 5.9 0.000 0.001 4.656 4.656 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.656 4.656 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.482 4.483 sum_up_and_integrate 119 10.3 0.012 0.015 4.457 4.473 integrate_v_rspace 119 11.3 0.003 0.003 4.445 4.462 dbcsr_mm_accdrv_process 76910 16.1 1.146 1.838 3.146 4.449 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.293 4.293 cp_fm_redistribute_end 50 14.0 2.190 4.270 2.197 4.273 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.106 4.263 calculate_rho_elec 119 8.7 0.012 0.017 4.106 4.262 cp_fm_diag_elpa_base 50 14.0 2.070 4.160 2.074 4.169 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.924 3.128 apply_single 119 13.6 0.000 0.001 2.924 3.128 calculate_dm_sparse 119 9.5 0.000 0.001 2.838 2.960 rs_pw_transfer 974 11.9 0.013 0.023 2.669 2.754 ot_diis_step 108 11.5 0.006 0.006 2.685 2.685 multiply_cannon_metrocomm1 54864 15.5 0.053 0.057 1.599 2.671 calculate_first_density_matrix 1 7.0 0.000 0.000 2.523 2.530 jit_kernel_multiply 13 15.8 1.939 2.526 1.939 2.526 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.331 2.388 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.261 2.263 density_rs2pw 119 9.7 0.004 0.005 2.129 2.228 acc_transpose_blocks 54864 15.5 0.226 0.252 1.712 2.173 grid_integrate_task_list 119 12.3 2.024 2.111 2.024 2.111 wfi_extrapolate 11 7.9 0.001 0.001 2.072 2.072 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.935 1.993 init_scf_loop 11 6.9 0.000 0.000 1.969 1.969 mp_sum_d 4135 12.0 1.239 1.854 1.239 1.854 potential_pw2rs 119 12.3 0.004 0.004 1.807 1.822 pw_transfer 1439 11.6 0.052 0.057 1.649 1.725 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.573 1.650 make_m2s 4572 13.5 0.054 0.056 1.497 1.537 make_images 4572 14.5 0.132 0.138 1.415 1.454 mp_waitany 12084 13.8 1.247 1.409 1.247 1.409 mp_alltoall_d11v 2130 13.8 1.228 1.406 1.228 1.406 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.376 1.398 grid_collocate_task_list 119 9.7 1.291 1.368 1.291 1.368 fft_wrap_pw1pw2_140 487 13.2 0.184 0.203 1.215 1.293 fft3d_ps 1201 14.6 0.364 0.476 1.215 1.290 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.681 1.092 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.199000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=427.363636, yerr=0.881396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 483.016704E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1200565. 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 0.022 0.036 38.931 38.932 qs_mol_dyn_low 1 2.0 0.003 0.003 38.598 38.605 qs_forces 11 3.9 0.002 0.003 38.542 38.543 qs_energies 11 4.9 0.001 0.001 36.870 36.873 scf_env_do_scf 11 5.9 0.000 0.001 31.429 31.430 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.027 29.027 dbcsr_multiply_generic 2286 12.5 0.097 0.100 21.470 21.814 qs_scf_new_mos 108 7.5 0.001 0.001 20.007 20.243 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.006 20.243 ot_scf_mini 108 9.5 0.002 0.003 19.123 19.294 multiply_cannon 2286 13.5 0.210 0.220 16.546 18.120 velocity_verlet 10 3.0 0.001 0.001 17.892 17.893 multiply_cannon_loop 2286 14.5 0.899 0.968 15.461 16.969 ot_mini 108 10.5 0.001 0.001 11.822 12.054 mp_waitall_1 200699 16.5 5.645 10.992 5.645 10.992 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.243 9.601 qs_ot_get_derivative 108 11.5 0.001 0.001 9.373 9.547 multiply_cannon_multrec 27432 15.5 1.992 4.601 6.028 9.070 rebuild_ks_matrix 119 8.3 0.000 0.000 7.093 7.235 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.092 7.235 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.265 6.395 dbcsr_mm_accdrv_process 47894 16.0 3.209 5.541 3.965 5.905 qs_ot_get_p 119 10.4 0.001 0.001 4.420 4.652 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.639 4.591 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.150 4.229 apply_single 119 13.6 0.000 0.000 3.150 4.229 init_scf_run 11 5.9 0.000 0.001 4.209 4.209 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.209 4.209 sum_up_and_integrate 119 10.3 0.025 0.028 4.109 4.115 integrate_v_rspace 119 11.3 0.002 0.003 4.084 4.092 mp_sum_l 7207 12.9 2.086 4.042 2.086 4.042 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.696 3.732 calculate_rho_elec 119 8.7 0.021 0.024 3.696 3.731 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.027 3.045 rs_pw_transfer 974 11.9 0.010 0.011 2.464 2.904 multiply_cannon_sync_h2d 27432 15.5 2.203 2.861 2.203 2.861 calculate_first_density_matrix 1 7.0 0.000 0.000 2.739 2.741 make_m2s 4572 13.5 0.053 0.054 2.390 2.608 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.598 2.598 make_images 4572 14.5 0.200 0.236 2.302 2.519 density_rs2pw 119 9.7 0.004 0.004 2.033 2.487 ot_diis_step 108 11.5 0.010 0.011 2.401 2.402 init_scf_loop 11 6.9 0.000 0.000 2.383 2.383 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.285 2.285 cp_fm_redistribute_end 50 14.0 1.157 2.259 1.161 2.262 cp_fm_diag_elpa_base 50 14.0 1.068 2.169 1.097 2.213 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.095 2.185 calculate_dm_sparse 119 9.5 0.000 0.001 2.079 2.155 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.123 2.125 grid_integrate_task_list 119 12.3 1.841 1.930 1.841 1.930 pw_transfer 1439 11.6 0.066 0.070 1.876 1.907 potential_pw2rs 119 12.3 0.006 0.007 1.838 1.848 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.800 1.839 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.783 1.816 jit_kernel_multiply 8 16.2 0.705 1.746 0.705 1.746 acc_transpose_blocks 27432 15.5 0.108 0.113 1.220 1.562 prepare_preconditioner 11 7.9 0.000 0.000 1.504 1.530 make_preconditioner 11 8.9 0.000 0.000 1.504 1.530 make_images_data 4572 15.5 0.046 0.052 1.116 1.523 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.406 1.464 fft_wrap_pw1pw2_140 487 13.2 0.205 0.213 1.419 1.451 wfi_extrapolate 11 7.9 0.001 0.001 1.421 1.421 hybrid_alltoall_any 4725 16.4 0.052 0.112 0.958 1.394 grid_collocate_task_list 119 9.7 1.222 1.363 1.222 1.363 fft3d_ps 1201 14.6 0.515 0.569 1.331 1.356 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.300 1.307 mp_allgather_i34 2286 14.5 0.524 1.279 0.524 1.279 mp_alltoall_d11v 2130 13.8 1.126 1.219 1.126 1.219 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.162 1.207 mp_sum_d 4135 12.0 0.574 1.030 0.574 1.030 mp_waitany 5720 13.7 0.507 0.976 0.507 0.976 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.147 0.533 0.972 qs_energies_init_hamiltonians 11 5.9 0.009 0.019 0.936 0.946 acc_transpose_blocks_kernels 27432 16.5 0.182 0.272 0.689 0.939 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.884 0.897 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.932000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=459.818182, yerr=1.641406 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 516.370432E+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 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 1077981. 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 0.027 0.078 32.395 32.395 qs_mol_dyn_low 1 2.0 0.003 0.004 32.090 32.097 qs_forces 11 3.9 0.002 0.003 32.018 32.018 qs_energies 11 4.9 0.002 0.008 30.452 30.455 scf_env_do_scf 11 5.9 0.001 0.002 25.627 25.627 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.125 23.126 dbcsr_multiply_generic 2286 12.5 0.092 0.095 16.285 16.383 velocity_verlet 10 3.0 0.004 0.025 15.073 15.074 qs_scf_new_mos 108 7.5 0.001 0.001 14.948 14.961 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.947 14.960 ot_scf_mini 108 9.5 0.002 0.003 14.231 14.244 multiply_cannon 2286 13.5 0.196 0.202 13.038 13.861 multiply_cannon_loop 2286 14.5 0.631 0.657 12.275 13.108 ot_mini 108 10.5 0.001 0.001 8.690 8.709 qs_ot_get_derivative 108 11.5 0.001 0.001 7.196 7.209 multiply_cannon_multrec 18288 15.5 1.953 2.911 6.806 7.146 rebuild_ks_matrix 119 8.3 0.000 0.000 6.368 6.391 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.368 6.391 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.634 5.655 dbcsr_mm_accdrv_process 38222 16.0 4.014 5.337 4.769 5.578 sum_up_and_integrate 119 10.3 0.031 0.031 3.951 3.956 integrate_v_rspace 119 11.3 0.003 0.003 3.920 3.928 init_scf_run 11 5.9 0.000 0.001 3.547 3.547 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.547 3.547 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.429 3.433 calculate_rho_elec 119 8.7 0.031 0.031 3.429 3.432 qs_ot_get_p 119 10.4 0.001 0.001 3.374 3.405 mp_waitall_1 158411 16.6 2.583 3.377 2.583 3.377 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.662 3.299 rs_pw_transfer 974 11.9 0.009 0.010 2.256 2.522 init_scf_loop 11 6.9 0.001 0.004 2.485 2.486 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.053 2.364 apply_single 119 13.6 0.000 0.000 2.052 2.364 calculate_first_density_matrix 1 7.0 0.000 0.002 2.346 2.347 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.307 2.315 density_rs2pw 119 9.7 0.004 0.004 1.954 2.230 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.451 2.094 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.042 2.042 pw_transfer 1439 11.6 0.066 0.070 1.904 1.913 grid_integrate_task_list 119 12.3 1.809 1.907 1.809 1.907 make_m2s 4572 13.5 0.044 0.045 1.755 1.898 calculate_dm_sparse 119 9.5 0.000 0.001 1.853 1.862 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.811 1.820 make_images 4572 14.5 0.190 0.201 1.671 1.813 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.777 1.786 cp_fm_diag_elpa_base 50 14.0 1.754 1.765 1.775 1.785 potential_pw2rs 119 12.3 0.007 0.008 1.712 1.718 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.699 1.701 prepare_preconditioner 11 7.9 0.000 0.000 1.697 1.699 make_preconditioner 11 8.9 0.000 0.002 1.697 1.699 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.547 1.630 multiply_cannon_sync_h2d 18288 15.5 1.395 1.596 1.395 1.596 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.586 1.595 jit_kernel_multiply 8 15.9 0.702 1.577 0.702 1.577 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.521 1.527 mp_sum_l 7207 12.9 1.150 1.479 1.150 1.479 ot_diis_step 108 11.5 0.011 0.011 1.475 1.475 fft_wrap_pw1pw2_140 487 13.2 0.258 0.263 1.454 1.465 grid_collocate_task_list 119 9.7 1.210 1.369 1.210 1.369 fft3d_ps 1201 14.6 0.527 0.545 1.292 1.303 acc_transpose_blocks 18288 15.5 0.076 0.077 1.236 1.257 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.229 1.233 wfi_extrapolate 11 7.9 0.001 0.001 1.154 1.154 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 0.963 0.964 make_images_data 4572 15.5 0.046 0.049 0.796 0.955 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.881 0.898 hybrid_alltoall_any 4725 16.4 0.056 0.114 0.676 0.851 mp_waitany 9880 13.7 0.521 0.811 0.521 0.811 acc_transpose_blocks_kernels 18288 16.5 0.210 0.217 0.796 0.811 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.807 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.123 0.522 0.788 mp_alltoall_d11v 2130 13.8 0.648 0.758 0.648 0.758 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.647 0.734 cp_fm_cholesky_invert 11 10.9 0.700 0.704 0.700 0.704 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 0.358 0.685 mp_alltoall_z22v 1201 16.6 0.621 0.684 0.621 0.684 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.395000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=491.727273, yerr=1.813631 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 542.396416E+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 63496. MP_Allreduce 10074 349. 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 0.016 0.049 34.520 34.521 qs_mol_dyn_low 1 2.0 0.003 0.003 34.309 34.316 qs_forces 11 3.9 0.002 0.003 34.252 34.253 qs_energies 11 4.9 0.001 0.001 32.542 32.548 scf_env_do_scf 11 5.9 0.001 0.001 27.602 27.603 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.266 24.266 dbcsr_multiply_generic 2286 12.5 0.095 0.099 17.894 18.033 velocity_verlet 10 3.0 0.001 0.002 17.488 17.490 qs_scf_new_mos 108 7.5 0.001 0.001 15.937 15.991 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.937 15.990 ot_scf_mini 108 9.5 0.002 0.003 15.006 15.058 multiply_cannon 2286 13.5 0.233 0.277 14.470 14.913 multiply_cannon_loop 2286 14.5 0.939 0.971 13.545 13.864 ot_mini 108 10.5 0.001 0.001 9.115 9.182 multiply_cannon_multrec 27432 15.5 2.347 3.019 8.642 9.043 dbcsr_mm_accdrv_process 47916 15.9 5.386 7.247 6.200 7.433 qs_ot_get_derivative 108 11.5 0.001 0.001 7.306 7.359 rebuild_ks_matrix 119 8.3 0.000 0.000 6.506 6.567 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.506 6.566 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.774 5.827 sum_up_and_integrate 119 10.3 0.035 0.038 3.752 3.763 integrate_v_rspace 119 11.3 0.003 0.003 3.717 3.727 init_scf_run 11 5.9 0.000 0.001 3.630 3.630 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.630 3.630 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.460 3.482 calculate_rho_elec 119 8.7 0.040 0.046 3.459 3.482 qs_ot_get_p 119 10.4 0.001 0.001 3.301 3.376 init_scf_loop 11 6.9 0.000 0.000 3.317 3.318 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.778 3.188 prepare_preconditioner 11 7.9 0.000 0.000 2.487 2.496 make_preconditioner 11 8.9 0.000 0.000 2.487 2.496 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.097 2.426 mp_waitall_1 137007 16.6 1.723 2.298 1.723 2.298 calculate_first_density_matrix 1 7.0 0.000 0.000 2.284 2.285 make_m2s 4572 13.5 0.054 0.057 2.081 2.203 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.044 2.174 apply_single 119 13.6 0.000 0.000 2.044 2.174 calculate_dm_sparse 119 9.5 0.000 0.001 2.062 2.114 rs_pw_transfer 974 11.9 0.009 0.010 1.918 2.104 make_images 4572 14.5 0.271 0.330 1.974 2.096 density_rs2pw 119 9.7 0.004 0.004 1.887 2.082 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.068 2.077 pw_transfer 1439 11.6 0.066 0.071 1.966 1.999 grid_integrate_task_list 119 12.3 1.829 1.915 1.829 1.915 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.873 1.911 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.874 1.903 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.775 1.776 ot_diis_step 108 11.5 0.012 0.012 1.767 1.767 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.759 1.759 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.610 1.622 fft_wrap_pw1pw2_140 487 13.2 0.292 0.305 1.552 1.592 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.523 1.532 cp_fm_diag_elpa_base 50 14.0 1.490 1.506 1.521 1.530 potential_pw2rs 119 12.3 0.009 0.010 1.510 1.513 acc_transpose_blocks 27432 15.5 0.113 0.117 1.463 1.491 jit_kernel_multiply 8 15.8 0.752 1.480 0.752 1.480 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.792 1.376 grid_collocate_task_list 119 9.7 1.221 1.353 1.221 1.353 fft3d_ps 1201 14.6 0.555 0.606 1.307 1.331 wfi_extrapolate 11 7.9 0.001 0.001 1.298 1.298 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.248 1.257 mp_sum_l 7207 12.9 0.943 1.189 0.943 1.189 cp_fm_upper_to_full 72 14.2 0.818 1.163 0.818 1.163 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.083 1.106 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.066 1.066 multiply_cannon_sync_h2d 27432 15.5 0.998 1.062 0.998 1.062 dbcsr_complete_redistribute 329 12.2 0.122 0.147 0.744 1.021 make_images_data 4572 15.5 0.046 0.050 0.804 0.933 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.870 acc_transpose_blocks_kernels 27432 16.5 0.269 0.275 0.836 0.860 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.696 0.857 mp_alltoall_d11v 2130 13.8 0.676 0.833 0.676 0.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.820 0.827 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.550 0.820 cp_fm_cholesky_invert 11 10.9 0.713 0.715 0.713 0.715 mp_alltoall_i22 627 13.8 0.422 0.709 0.422 0.709 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.521000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=515.545455, yerr=4.163994 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 593.891328E+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 63495. MP_Allreduce 10074 348. 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 27.987 27.987 qs_mol_dyn_low 1 2.0 0.003 0.003 27.541 27.579 qs_forces 11 3.9 0.002 0.002 27.473 27.474 qs_energies 11 4.9 0.001 0.001 25.764 25.767 scf_env_do_scf 11 5.9 0.001 0.001 21.108 21.108 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.695 18.696 velocity_verlet 10 3.0 0.001 0.002 14.117 14.120 dbcsr_multiply_generic 2286 12.5 0.088 0.092 12.035 12.161 qs_scf_new_mos 108 7.5 0.001 0.001 10.806 10.826 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.806 10.825 ot_scf_mini 108 9.5 0.002 0.002 10.141 10.162 multiply_cannon 2286 13.5 0.230 0.237 9.614 10.032 multiply_cannon_loop 2286 14.5 0.327 0.338 8.717 8.983 multiply_cannon_multrec 9144 15.5 1.661 1.895 5.829 6.071 rebuild_ks_matrix 119 8.3 0.000 0.000 5.924 5.942 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.923 5.942 ot_mini 108 10.5 0.001 0.001 5.758 5.785 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.275 5.291 qs_ot_get_derivative 108 11.5 0.001 0.001 4.469 4.491 dbcsr_mm_accdrv_process 12550 15.8 3.125 3.744 4.067 4.139 sum_up_and_integrate 119 10.3 0.038 0.042 3.615 3.619 integrate_v_rspace 119 11.3 0.003 0.003 3.576 3.581 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.468 3.474 calculate_rho_elec 119 8.7 0.060 0.061 3.468 3.473 init_scf_run 11 5.9 0.000 0.001 3.231 3.231 scf_env_initial_rho_setup 11 6.9 0.007 0.008 3.231 3.231 qs_ot_get_p 119 10.4 0.001 0.001 2.630 2.671 init_scf_loop 11 6.9 0.000 0.000 2.393 2.395 calculate_first_density_matrix 1 7.0 0.000 0.000 2.110 2.111 pw_transfer 1439 11.6 0.067 0.070 2.011 2.020 density_rs2pw 119 9.7 0.004 0.004 1.786 1.936 grid_integrate_task_list 119 12.3 1.854 1.932 1.854 1.932 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.916 1.927 mp_waitall_1 115863 16.7 1.422 1.926 1.422 1.926 make_m2s 4572 13.5 0.035 0.036 1.662 1.821 jit_kernel_multiply 10 15.9 0.904 1.763 0.904 1.763 qs_ot_p2m_diag 50 11.0 0.023 0.023 1.750 1.753 rs_pw_transfer 974 11.9 0.009 0.014 1.611 1.741 make_images 4572 14.5 0.267 0.303 1.574 1.730 calculate_dm_sparse 119 9.5 0.000 0.000 1.687 1.703 prepare_preconditioner 11 7.9 0.000 0.000 1.663 1.667 make_preconditioner 11 8.9 0.000 0.000 1.663 1.667 fft_wrap_pw1pw2_140 487 13.2 0.369 0.378 1.587 1.599 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.555 1.579 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.562 1.562 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.541 1.542 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.481 1.503 grid_collocate_task_list 119 9.7 1.271 1.389 1.271 1.389 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.358 1.366 potential_pw2rs 119 12.3 0.011 0.011 1.349 1.352 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.286 1.294 cp_fm_diag_elpa_base 50 14.0 1.260 1.277 1.285 1.293 ot_diis_step 108 11.5 0.012 0.013 1.279 1.279 fft3d_ps 1201 14.6 0.557 0.569 1.243 1.254 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.217 1.218 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.172 1.198 apply_single 119 13.6 0.000 0.000 1.172 1.198 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.113 1.118 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.082 1.094 wfi_extrapolate 11 7.9 0.001 0.001 1.068 1.068 hybrid_alltoall_any 4725 16.4 0.063 0.173 0.754 0.987 make_images_data 4572 15.5 0.040 0.043 0.783 0.959 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.922 acc_transpose_blocks 9144 15.5 0.038 0.039 0.893 0.903 cp_fm_cholesky_invert 11 10.9 0.834 0.836 0.834 0.836 mp_alltoall_d11v 2130 13.8 0.733 0.823 0.733 0.823 multiply_cannon_sync_h2d 9144 15.5 0.715 0.793 0.715 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.771 0.773 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.668 0.715 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.699 0.708 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.410 0.687 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.653 0.658 mp_allgather_i34 2286 14.5 0.227 0.646 0.227 0.646 mp_alltoall_z22v 1201 16.6 0.561 0.591 0.561 0.591 mp_waitany 5200 13.7 0.445 0.564 0.445 0.564 qs_create_task_list 11 7.9 0.000 0.001 0.540 0.563 generate_qs_task_list 11 8.9 0.187 0.210 0.540 0.563 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.987000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=564.454545, yerr=3.367320 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 756.551680E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.072 0.076 41.098 41.098 qs_mol_dyn_low 1 2.0 0.003 0.003 40.737 40.744 qs_forces 11 3.9 0.002 0.002 40.679 40.680 qs_energies 11 4.9 0.001 0.001 38.719 38.721 scf_env_do_scf 11 5.9 0.001 0.001 33.026 33.026 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.218 25.219 velocity_verlet 10 3.0 0.001 0.001 23.131 23.137 dbcsr_multiply_generic 2286 12.5 0.095 0.098 17.264 17.473 qs_scf_new_mos 108 7.5 0.001 0.001 15.569 15.670 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.568 15.670 ot_scf_mini 108 9.5 0.002 0.002 14.494 14.597 multiply_cannon 2286 13.5 0.303 0.309 13.539 14.456 multiply_cannon_loop 2286 14.5 0.343 0.349 12.283 13.237 ot_mini 108 10.5 0.001 0.001 8.699 8.818 multiply_cannon_multrec 9144 15.5 3.370 4.757 8.625 8.734 init_scf_loop 11 6.9 0.000 0.000 7.782 7.783 rebuild_ks_matrix 119 8.3 0.000 0.000 7.215 7.357 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.214 7.357 prepare_preconditioner 11 7.9 0.000 0.000 6.829 6.842 make_preconditioner 11 8.9 0.000 0.000 6.829 6.842 qs_ot_get_derivative 108 11.5 0.001 0.001 6.671 6.775 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.392 6.722 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.524 6.654 dbcsr_mm_accdrv_process 12550 15.8 4.223 5.640 5.129 6.429 cp_fm_upper_to_full 72 14.2 3.252 4.632 3.252 4.632 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.177 4.184 calculate_rho_elec 119 8.7 0.119 0.121 4.177 4.183 sum_up_and_integrate 119 10.3 0.065 0.066 3.946 3.953 integrate_v_rspace 119 11.3 0.004 0.004 3.881 3.889 init_scf_run 11 5.9 0.000 0.001 3.668 3.668 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.667 3.667 qs_ot_get_p 119 10.4 0.001 0.001 3.078 3.210 mp_waitall_1 94719 16.7 2.187 3.192 2.187 3.192 dbcsr_complete_redistribute 329 12.2 0.324 0.329 1.988 2.832 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.371 2.816 pw_transfer 1439 11.6 0.069 0.070 2.625 2.630 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.526 2.531 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.686 2.524 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.216 2.449 apply_single 119 13.6 0.000 0.000 2.215 2.448 make_m2s 4572 13.5 0.039 0.039 2.171 2.348 mp_alltoall_i22 627 13.8 1.419 2.273 1.419 2.273 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.431 2.262 calculate_first_density_matrix 1 7.0 0.000 0.000 2.234 2.236 make_images 4572 14.5 0.352 0.385 2.052 2.227 calculate_dm_sparse 119 9.5 0.000 0.000 2.189 2.211 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.229 2.146 fft_wrap_pw1pw2_140 487 13.2 0.621 0.626 2.137 2.143 density_rs2pw 119 9.7 0.004 0.004 2.120 2.139 grid_integrate_task_list 119 12.3 2.041 2.056 2.041 2.056 ot_diis_step 108 11.5 0.014 0.015 2.004 2.004 qs_ot_p2m_diag 50 11.0 0.044 0.045 1.872 1.873 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.858 1.859 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.763 1.764 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.647 1.700 mp_sum_l 7207 12.9 1.023 1.650 1.023 1.650 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.602 1.603 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.561 1.581 fft3d_ps 1201 14.6 0.594 0.604 1.536 1.542 grid_collocate_task_list 119 9.7 1.476 1.495 1.476 1.495 rs_pw_transfer 974 11.9 0.009 0.009 1.413 1.432 cp_fm_cholesky_invert 11 10.9 1.402 1.405 1.402 1.405 wfi_extrapolate 11 7.9 0.001 0.001 1.369 1.369 potential_pw2rs 119 12.3 0.014 0.015 1.357 1.359 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.073 1.323 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.320 1.320 cp_fm_diag_elpa_base 50 14.0 1.171 1.224 1.318 1.318 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.260 1.268 make_images_data 4572 15.5 0.044 0.047 1.015 1.228 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.117 1.134 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.094 1.109 mp_alltoall_d11v 2130 13.8 1.054 1.072 1.054 1.072 multiply_cannon_sync_h2d 9144 15.5 1.042 1.045 1.042 1.045 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.982 1.023 jit_kernel_multiply 6 15.7 0.879 1.007 0.879 1.007 qs_create_task_list 11 7.9 0.001 0.001 0.936 0.950 generate_qs_task_list 11 8.9 0.368 0.388 0.935 0.949 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.901 0.914 acc_transpose_blocks 9144 15.5 0.038 0.039 0.895 0.899 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.098000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=708.363636, yerr=16.041269 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 497.729536E+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 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1679365. 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 0.020 0.060 80.595 80.606 qs_mol_dyn_low 1 2.0 0.003 0.003 80.320 80.339 qs_forces 11 3.9 0.003 0.003 80.256 80.257 qs_energies 11 4.9 0.001 0.001 77.421 77.433 scf_env_do_scf 11 5.9 0.001 0.001 68.571 68.574 scf_env_do_scf_inner_loop 99 6.5 0.002 0.009 63.132 63.133 dbcsr_multiply_generic 2055 12.4 0.101 0.103 49.957 50.215 qs_scf_new_mos 99 7.5 0.000 0.001 45.950 46.098 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.949 46.098 ot_scf_mini 99 9.5 0.002 0.002 43.642 43.758 multiply_cannon 2055 13.4 0.186 0.192 41.934 42.729 velocity_verlet 10 3.0 0.001 0.002 41.868 41.868 multiply_cannon_loop 2055 14.4 1.508 1.542 41.000 41.816 ot_mini 99 10.5 0.001 0.001 25.756 25.874 qs_ot_get_derivative 99 11.5 0.001 0.001 19.045 19.170 multiply_cannon_multrec 49320 15.4 12.551 13.144 17.386 18.146 rebuild_ks_matrix 110 8.3 0.000 0.000 14.518 14.624 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.518 14.623 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.735 12.824 multiply_cannon_sync_h2d 49320 15.4 10.394 11.193 10.394 11.193 mp_waitall_1 220248 16.4 10.296 11.155 10.296 11.155 qs_ot_get_p 110 10.4 0.001 0.001 9.608 9.772 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.186 7.780 apply_single 110 13.6 0.000 0.001 7.185 7.780 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.264 7.769 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 6.286 7.420 sum_up_and_integrate 110 10.3 0.037 0.044 7.068 7.083 integrate_v_rspace 110 11.3 0.003 0.004 7.031 7.056 init_scf_run 11 5.9 0.000 0.001 6.832 6.832 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.832 6.832 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.469 6.606 calculate_rho_elec 110 8.6 0.021 0.026 6.468 6.605 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.568 6.593 ot_diis_step 99 11.5 0.005 0.005 6.554 6.554 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.696 5.697 init_scf_loop 11 6.9 0.000 0.000 5.413 5.413 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.344 5.410 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.138 5.159 cp_fm_diag_elpa_base 48 14.0 5.126 5.148 5.136 5.158 dbcsr_mm_accdrv_process 87628 16.1 1.891 1.995 4.709 5.011 mp_sum_l 6514 12.8 3.822 4.675 3.822 4.675 rs_pw_transfer 902 11.9 0.012 0.013 3.649 4.131 wfi_extrapolate 11 7.9 0.001 0.001 4.006 4.006 make_m2s 4110 13.4 0.060 0.065 3.755 3.874 calculate_dm_sparse 110 9.5 0.001 0.001 3.677 3.799 make_images 4110 14.4 0.177 0.191 3.660 3.782 density_rs2pw 110 9.6 0.004 0.005 3.323 3.753 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.618 3.631 grid_integrate_task_list 110 12.3 3.244 3.425 3.244 3.425 multiply_cannon_metrocomm1 49320 15.4 0.059 0.062 2.222 3.333 prepare_preconditioner 11 7.9 0.000 0.000 3.259 3.285 make_preconditioner 11 8.9 0.000 0.000 3.259 3.285 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.241 3.277 pw_transfer 1331 11.6 0.056 0.070 3.057 3.132 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.046 3.097 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.026 3.066 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.968 3.045 calculate_first_density_matrix 1 7.0 0.000 0.000 2.739 2.744 fft_wrap_pw1pw2_140 451 13.1 0.455 0.505 2.546 2.625 potential_pw2rs 110 12.3 0.006 0.007 2.598 2.622 jit_kernel_multiply 13 15.9 2.540 2.563 2.540 2.563 mp_alltoall_d11v 2046 13.8 1.990 2.344 1.990 2.344 mp_waitany 14300 13.8 1.826 2.339 1.826 2.339 grid_collocate_task_list 110 9.6 2.084 2.310 2.084 2.310 fft3d_ps 1111 14.6 0.782 0.867 2.160 2.213 acc_transpose_blocks 49320 15.4 0.208 0.215 2.100 2.168 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.913 1.932 make_images_data 4110 15.4 0.043 0.045 1.724 1.855 mp_sum_d 3889 11.9 1.261 1.809 1.261 1.809 cp_fm_cholesky_invert 11 10.9 1.736 1.740 1.736 1.740 hybrid_alltoall_any 4261 16.3 0.083 0.483 1.503 1.732 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.646 1.668 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.606000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.727273, yerr=2.489648 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 584.568832E+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 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 3243154. 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 0.014 0.027 76.406 76.407 qs_mol_dyn_low 1 2.0 0.003 0.003 76.132 76.140 qs_forces 11 3.9 0.003 0.003 76.029 76.030 qs_energies 11 4.9 0.001 0.001 72.685 72.688 scf_env_do_scf 11 5.9 0.001 0.001 56.311 56.314 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.890 48.890 dbcsr_multiply_generic 2055 12.4 0.113 0.116 45.292 45.484 multiply_cannon 2055 13.4 0.235 0.261 38.874 39.996 multiply_cannon_loop 2055 14.4 0.923 0.946 37.595 38.461 velocity_verlet 10 3.0 0.007 0.048 35.865 35.866 qs_scf_new_mos 99 7.5 0.001 0.001 32.627 32.764 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.627 32.763 ot_scf_mini 99 9.5 0.003 0.003 30.988 31.105 ot_mini 99 10.5 0.001 0.001 18.078 18.209 multiply_cannon_multrec 24660 15.4 7.653 9.278 13.989 15.596 init_scf_run 11 5.9 0.000 0.001 14.034 14.035 scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.034 14.035 rebuild_ks_matrix 110 8.3 0.000 0.000 13.781 13.964 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.781 13.964 qs_ot_get_derivative 99 11.5 0.001 0.001 12.245 12.365 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.121 12.277 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 11.064 11.066 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 10.716 10.776 calculate_first_density_matrix 1 7.0 0.000 0.000 10.451 10.454 mp_waitall_1 176588 16.5 7.490 9.916 7.490 9.916 acc_transpose_blocks 24660 15.4 0.111 0.114 9.339 9.373 acc_transpose_blocks_kernels 24660 16.4 0.312 0.322 8.717 8.741 jit_kernel_transpose 5 15.6 8.405 8.424 8.405 8.424 multiply_cannon_sync_h2d 24660 15.4 7.025 8.190 7.025 8.190 multiply_cannon_metrocomm3 24660 15.4 0.067 0.069 5.117 7.720 init_scf_loop 11 6.9 0.000 0.000 7.387 7.388 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.512 7.218 apply_single 110 13.6 0.000 0.001 6.512 7.218 sum_up_and_integrate 110 10.3 0.053 0.060 6.616 6.629 integrate_v_rspace 110 11.3 0.003 0.003 6.563 6.576 dbcsr_mm_accdrv_process 52282 16.1 4.681 5.556 6.176 6.452 qs_ot_get_p 110 10.4 0.001 0.001 6.297 6.427 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.110 6.121 calculate_rho_elec 110 8.6 0.040 0.048 6.110 6.120 ot_diis_step 99 11.5 0.010 0.010 5.785 5.785 prepare_preconditioner 11 7.9 0.000 0.000 5.375 5.391 make_preconditioner 11 8.9 0.000 0.000 5.375 5.391 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.587 5.316 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.959 5.112 make_m2s 4110 13.4 0.058 0.060 4.063 4.542 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.469 4.490 make_images 4110 14.4 0.399 0.442 3.957 4.432 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.048 4.048 density_rs2pw 110 9.6 0.004 0.005 3.233 3.751 pw_transfer 1331 11.6 0.067 0.073 3.596 3.730 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.488 3.621 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.494 3.510 cp_fm_diag_elpa_base 48 14.0 3.447 3.464 3.492 3.507 wfi_extrapolate 11 7.9 0.001 0.001 3.494 3.494 rs_pw_transfer 902 11.9 0.013 0.020 2.923 3.483 grid_integrate_task_list 110 12.3 3.152 3.329 3.152 3.329 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.114 3.179 fft_wrap_pw1pw2_140 451 13.1 0.525 0.540 3.002 3.137 calculate_dm_sparse 110 9.5 0.001 0.001 3.006 3.034 make_images_data 4110 15.4 0.047 0.051 2.300 2.782 hybrid_alltoall_any 4261 16.3 0.104 0.444 1.991 2.739 fft3d_ps 1111 14.6 1.106 1.326 2.453 2.604 cp_fm_cholesky_invert 11 10.9 2.495 2.501 2.495 2.501 grid_collocate_task_list 110 9.6 2.056 2.463 2.056 2.463 potential_pw2rs 110 12.3 0.009 0.009 2.398 2.412 mp_sum_l 6514 12.8 1.726 2.377 1.726 2.377 jit_kernel_multiply 10 16.2 1.148 2.109 1.148 2.109 mp_alltoall_d11v 2046 13.8 1.699 1.997 1.699 1.997 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.928 1.949 multiply_cannon_metrocomm4 22605 15.4 0.076 0.082 0.782 1.903 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.844 1.845 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.815 1.839 mp_waitany 10164 13.8 1.225 1.823 1.225 1.823 mp_irecv_dv 57340 16.2 0.657 1.682 0.657 1.682 mp_allgather_i34 2055 14.4 0.594 1.615 0.594 1.615 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.598 1.608 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=76.407000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=551.000000, yerr=7.410067 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 656.248832E+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 66428. MP_Allreduce 9694 567. 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 0.029 0.085 60.078 60.080 qs_mol_dyn_low 1 2.0 0.003 0.006 59.729 59.739 qs_forces 11 3.9 0.006 0.031 59.658 59.663 qs_energies 11 4.9 0.003 0.016 56.431 56.435 scf_env_do_scf 11 5.9 0.001 0.002 48.096 48.096 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.716 39.717 velocity_verlet 10 3.0 0.001 0.002 32.331 32.333 dbcsr_multiply_generic 2055 12.4 0.104 0.108 28.287 28.527 qs_scf_new_mos 99 7.5 0.001 0.001 24.660 24.761 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.659 24.760 ot_scf_mini 99 9.5 0.002 0.003 23.445 23.554 multiply_cannon 2055 13.4 0.213 0.222 22.092 23.389 multiply_cannon_loop 2055 14.4 0.615 0.628 20.882 21.909 ot_mini 99 10.5 0.001 0.002 13.436 13.547 rebuild_ks_matrix 110 8.3 0.000 0.000 12.425 12.566 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.424 12.566 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.943 11.068 multiply_cannon_multrec 16440 15.4 3.873 4.709 9.623 10.436 mp_waitall_1 139946 16.5 7.029 10.114 7.029 10.114 qs_ot_get_derivative 99 11.5 0.001 0.002 8.920 9.028 init_scf_loop 11 6.9 0.001 0.003 8.345 8.346 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.403 7.265 prepare_preconditioner 11 7.9 0.000 0.000 6.578 6.595 make_preconditioner 11 8.9 0.001 0.007 6.578 6.595 sum_up_and_integrate 110 10.3 0.061 0.062 6.546 6.560 integrate_v_rspace 110 11.3 0.003 0.003 6.484 6.499 make_full_inverse_cholesky 11 9.9 0.000 0.001 5.900 6.251 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.960 5.972 calculate_rho_elec 110 8.6 0.059 0.060 5.960 5.971 init_scf_run 11 5.9 0.000 0.001 5.868 5.868 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.867 5.868 dbcsr_mm_accdrv_process 34862 16.1 4.545 5.185 5.603 5.749 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 5.040 5.488 apply_single 110 13.6 0.000 0.000 5.040 5.487 qs_ot_get_p 110 10.4 0.001 0.001 5.212 5.348 make_m2s 4110 13.4 0.051 0.052 4.127 4.539 ot_diis_step 99 11.5 0.011 0.013 4.487 4.487 make_images 4110 14.4 0.391 0.508 4.015 4.426 density_rs2pw 110 9.6 0.005 0.005 3.064 4.272 multiply_cannon_sync_h2d 16440 15.4 3.653 4.211 3.653 4.211 rs_pw_transfer 902 11.9 0.011 0.012 2.661 3.831 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.069 3.717 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.661 3.664 pw_transfer 1331 11.6 0.066 0.075 3.640 3.646 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.532 3.542 grid_integrate_task_list 110 12.3 3.167 3.405 3.167 3.405 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.329 3.329 fft_wrap_pw1pw2_140 451 13.1 0.643 0.652 3.065 3.076 wfi_extrapolate 11 7.9 0.001 0.001 2.979 2.979 make_images_data 4110 15.4 0.044 0.048 2.446 2.962 hybrid_alltoall_any 4261 16.3 0.106 0.379 2.165 2.872 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.804 2.813 cp_fm_diag_elpa_base 48 14.0 2.738 2.769 2.802 2.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.800 2.802 calculate_first_density_matrix 1 7.0 0.001 0.006 2.799 2.800 cp_fm_cholesky_invert 11 10.9 2.548 2.555 2.548 2.555 calculate_dm_sparse 110 9.5 0.001 0.001 2.497 2.529 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.468 2.519 grid_collocate_task_list 110 9.6 2.077 2.466 2.077 2.466 mp_waitany 17072 13.8 1.203 2.442 1.203 2.442 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.885 2.416 fft3d_ps 1111 14.6 1.091 1.099 2.346 2.361 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.271 2.340 mp_irecv_dv 48980 15.7 0.814 2.290 0.814 2.290 potential_pw2rs 110 12.3 0.011 0.011 2.266 2.272 rs_pw_transfer_RS2PW_140 121 11.5 0.178 0.186 0.918 2.085 mp_sum_l 6514 12.8 1.482 2.077 1.482 2.077 mp_alltoall_d11v 2046 13.8 1.764 2.066 1.764 2.066 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.001 2.002 dbcsr_complete_redistribute 325 12.2 0.338 0.366 1.430 1.872 cp_fm_upper_to_full 70 14.2 1.388 1.750 1.388 1.750 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.677 1.692 mp_allgather_i34 2055 14.4 0.534 1.670 0.534 1.670 cp_fm_cholesky_decompose 22 10.9 1.539 1.558 1.539 1.558 jit_kernel_multiply 8 16.4 0.676 1.519 0.676 1.519 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.464 1.478 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.364 1.478 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.985 1.426 acc_transpose_blocks 16440 15.4 0.073 0.075 1.231 1.246 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.235 1.239 rs_gather_matrices 110 12.3 0.235 0.266 0.974 1.233 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.080000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=620.909091, yerr=8.218101 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 723.423232E+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 66426. MP_Allreduce 9694 608. 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 0.025 0.069 65.162 65.162 qs_mol_dyn_low 1 2.0 0.003 0.004 64.874 64.882 qs_forces 11 3.9 0.003 0.003 64.452 64.453 qs_energies 11 4.9 0.001 0.004 61.000 61.004 scf_env_do_scf 11 5.9 0.001 0.002 52.426 52.429 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.903 40.904 velocity_verlet 10 3.0 0.002 0.010 36.950 36.967 dbcsr_multiply_generic 2055 12.4 0.112 0.118 29.108 29.310 qs_scf_new_mos 99 7.5 0.001 0.001 25.938 26.069 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.938 26.068 ot_scf_mini 99 9.5 0.003 0.003 24.321 24.427 multiply_cannon 2055 13.4 0.245 0.273 22.319 23.389 multiply_cannon_loop 2055 14.4 0.881 0.902 21.006 21.608 ot_mini 99 10.5 0.001 0.001 13.895 14.025 multiply_cannon_multrec 24660 15.4 4.202 6.867 12.665 13.732 rebuild_ks_matrix 110 8.3 0.000 0.000 12.215 12.320 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.214 12.320 init_scf_loop 11 6.9 0.001 0.003 11.484 11.487 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.756 10.849 qs_ot_get_derivative 99 11.5 0.001 0.001 9.734 9.847 prepare_preconditioner 11 7.9 0.000 0.000 9.728 9.741 make_preconditioner 11 8.9 0.000 0.001 9.728 9.741 make_full_inverse_cholesky 11 9.9 0.000 0.001 7.935 9.402 dbcsr_mm_accdrv_process 52304 16.0 6.960 8.447 8.316 9.299 sum_up_and_integrate 110 10.3 0.067 0.071 6.530 6.546 integrate_v_rspace 110 11.3 0.003 0.003 6.462 6.481 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.054 6.063 calculate_rho_elec 110 8.6 0.078 0.082 6.053 6.062 mp_waitall_1 121746 16.5 4.137 6.039 4.137 6.039 init_scf_run 11 5.9 0.000 0.001 5.758 5.758 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.757 5.758 qs_ot_get_p 110 10.4 0.001 0.002 5.504 5.662 make_m2s 4110 13.4 0.060 0.061 5.237 5.507 make_images 4110 14.4 0.577 0.694 5.100 5.366 cp_fm_upper_to_full 70 14.2 3.345 4.859 3.345 4.859 ot_diis_step 99 11.5 0.011 0.011 4.120 4.120 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.021 4.113 apply_single 110 13.6 0.000 0.000 4.021 4.113 dbcsr_complete_redistribute 325 12.2 0.427 0.482 2.665 3.801 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.775 3.790 pw_transfer 1331 11.6 0.066 0.075 3.750 3.782 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.643 3.679 density_rs2pw 110 9.6 0.004 0.005 2.986 3.500 grid_integrate_task_list 110 12.3 3.276 3.425 3.276 3.425 multiply_cannon_sync_h2d 24660 15.4 3.212 3.350 3.212 3.350 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.265 3.313 cp_dbcsr_syevd 48 12.0 0.003 0.007 3.305 3.305 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.157 3.289 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.452 3.280 fft_wrap_pw1pw2_140 451 13.1 0.674 0.696 3.143 3.182 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.961 3.025 make_images_data 4110 15.4 0.047 0.051 2.633 2.960 wfi_extrapolate 11 7.9 0.001 0.001 2.957 2.957 calculate_dm_sparse 110 9.5 0.001 0.001 2.899 2.932 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.784 2.901 hybrid_alltoall_any 4261 16.3 0.122 0.459 2.300 2.883 rs_pw_transfer 902 11.9 0.011 0.012 2.358 2.880 mp_alltoall_i22 605 13.7 1.681 2.867 1.681 2.867 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.856 2.865 cp_fm_diag_elpa 48 13.0 0.001 0.005 2.780 2.787 cp_fm_diag_elpa_base 48 14.0 2.626 2.684 2.773 2.781 calculate_first_density_matrix 1 7.0 0.000 0.003 2.705 2.707 cp_fm_cholesky_invert 11 10.9 2.574 2.584 2.574 2.584 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.421 2.454 grid_collocate_task_list 110 9.6 2.180 2.441 2.180 2.441 fft3d_ps 1111 14.6 1.084 1.115 2.396 2.419 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.269 2.269 potential_pw2rs 110 12.3 0.013 0.014 2.171 2.184 mp_alltoall_d11v 2046 13.8 1.746 2.009 1.746 2.009 jit_kernel_multiply 11 15.7 1.026 1.974 1.026 1.974 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.678 1.716 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.702 1.714 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.601 1.705 cp_fm_cholesky_decompose 22 10.9 1.611 1.658 1.611 1.658 mp_sum_l 6514 12.8 0.884 1.567 0.884 1.567 mp_waitany 13376 13.8 1.072 1.556 1.072 1.556 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.518 1.534 acc_transpose_blocks 24660 15.4 0.107 0.109 1.508 1.530 mp_allgather_i34 2055 14.4 0.418 1.516 0.418 1.516 multiply_cannon_metrocomm4 20550 15.4 0.062 0.067 0.842 1.409 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.179 0.824 1.360 mp_irecv_dv 62702 16.1 0.738 1.326 0.738 1.326 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.162000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=686.727273, yerr=7.262493 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 832.143360E+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 66424. MP_Allreduce 9694 649. 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 0.026 0.030 62.812 62.812 qs_mol_dyn_low 1 2.0 0.003 0.003 62.566 62.574 qs_forces 11 3.9 0.003 0.003 62.505 62.506 qs_energies 11 4.9 0.001 0.001 58.807 58.812 scf_env_do_scf 11 5.9 0.000 0.001 42.571 42.571 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.967 34.967 velocity_verlet 10 3.0 0.001 0.001 30.894 30.896 dbcsr_multiply_generic 2055 12.4 0.102 0.108 30.636 30.731 multiply_cannon 2055 13.4 0.244 0.258 25.366 26.568 multiply_cannon_loop 2055 14.4 0.318 0.330 24.073 24.248 qs_scf_new_mos 99 7.5 0.001 0.001 19.984 20.052 qs_scf_loop_do_ot 99 8.5 0.001 0.001 19.984 20.052 ot_scf_mini 99 9.5 0.002 0.002 18.767 18.816 init_scf_run 11 5.9 0.000 0.001 13.062 13.062 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.061 13.062 rebuild_ks_matrix 110 8.3 0.000 0.000 11.892 11.938 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.892 11.937 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.559 10.601 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 10.424 10.426 ot_mini 99 10.5 0.001 0.001 10.363 10.411 calculate_first_density_matrix 1 7.0 0.000 0.000 10.268 10.269 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 10.061 10.091 multiply_cannon_multrec 8220 15.4 3.322 5.011 7.734 8.963 acc_transpose_blocks 8220 15.4 0.035 0.036 8.658 8.885 acc_transpose_blocks_kernels 8220 16.4 0.109 0.113 8.425 8.648 jit_kernel_transpose 5 15.6 8.316 8.536 8.316 8.536 mp_waitall_1 103326 16.6 5.976 7.648 5.976 7.648 init_scf_loop 11 6.9 0.000 0.000 7.559 7.560 qs_ot_get_derivative 99 11.5 0.001 0.001 6.507 6.558 sum_up_and_integrate 110 10.3 0.080 0.082 6.503 6.516 integrate_v_rspace 110 11.3 0.003 0.004 6.423 6.434 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.229 6.244 calculate_rho_elec 110 8.6 0.115 0.116 6.228 6.243 prepare_preconditioner 11 7.9 0.000 0.000 5.910 5.915 make_preconditioner 11 8.9 0.000 0.000 5.910 5.915 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.479 5.549 dbcsr_mm_accdrv_process 17442 15.9 2.912 4.200 4.282 5.307 qs_ot_get_p 110 10.4 0.001 0.001 4.519 4.570 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.164 4.525 make_m2s 4110 13.4 0.039 0.040 4.050 4.303 make_images 4110 14.4 0.638 0.689 3.923 4.175 pw_transfer 1331 11.6 0.067 0.072 3.908 3.917 ot_diis_step 99 11.5 0.012 0.012 3.837 3.837 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.799 3.813 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.742 3.798 apply_single 110 13.6 0.000 0.000 3.742 3.798 grid_integrate_task_list 110 12.3 3.340 3.538 3.340 3.538 density_rs2pw 110 9.6 0.004 0.004 2.970 3.346 fft_wrap_pw1pw2_140 451 13.1 0.842 0.856 3.298 3.315 qs_ot_p2m_diag 48 11.0 0.081 0.085 3.228 3.232 multiply_cannon_sync_h2d 8220 15.4 2.910 3.024 2.910 3.024 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.934 2.934 cp_fm_cholesky_invert 11 10.9 2.846 2.850 2.846 2.850 qs_energies_init_hamiltonians 11 5.9 0.014 0.029 2.696 2.711 make_images_data 4110 15.4 0.039 0.044 2.299 2.703 wfi_extrapolate 11 7.9 0.001 0.001 2.699 2.700 hybrid_alltoall_any 4261 16.3 0.202 0.868 2.282 2.639 calculate_dm_sparse 110 9.5 0.001 0.001 2.512 2.556 rs_pw_transfer 902 11.9 0.010 0.011 2.140 2.547 grid_collocate_task_list 110 9.6 2.278 2.537 2.278 2.537 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.381 2.388 cp_fm_diag_elpa_base 48 14.0 2.324 2.351 2.379 2.387 fft3d_ps 1111 14.6 1.133 1.152 2.333 2.346 potential_pw2rs 110 12.3 0.016 0.016 2.050 2.054 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.776 2.004 mp_alltoall_d11v 2046 13.8 1.690 1.980 1.690 1.980 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.886 1.915 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.748 1.769 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.663 1.669 cp_fm_cholesky_decompose 22 10.9 1.630 1.647 1.630 1.647 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.513 1.634 jit_kernel_multiply 8 15.7 1.067 1.559 1.067 1.559 mp_allgather_i34 2055 14.4 0.479 1.511 0.479 1.511 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.495 1.507 dbcsr_complete_redistribute 325 12.2 0.570 0.595 1.418 1.501 mp_waitany 9240 13.8 1.064 1.491 1.064 1.491 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.487 1.337 qs_create_task_list 11 7.9 0.001 0.001 1.222 1.326 generate_qs_task_list 11 8.9 0.376 0.443 1.222 1.325 mp_irecv_dv 24056 15.7 0.462 1.297 0.462 1.297 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.170 1.286 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=62.812000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=784.181818, yerr=14.011801 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 1.337811E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.036 86.822 86.822 qs_mol_dyn_low 1 2.0 0.003 0.003 86.451 86.459 qs_forces 11 3.9 0.003 0.003 86.388 86.389 qs_energies 11 4.9 0.001 0.001 82.230 82.232 scf_env_do_scf 11 5.9 0.001 0.001 72.131 72.132 velocity_verlet 10 3.0 0.001 0.001 55.575 55.581 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 43.825 43.826 dbcsr_multiply_generic 2055 12.4 0.123 0.132 28.372 28.413 init_scf_loop 11 6.9 0.000 0.000 28.236 28.238 prepare_preconditioner 11 7.9 0.000 0.000 26.219 26.225 make_preconditioner 11 8.9 0.000 0.000 26.219 26.225 qs_scf_new_mos 99 7.5 0.001 0.001 25.719 25.743 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.718 25.742 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.478 25.699 ot_scf_mini 99 9.5 0.002 0.002 23.966 23.987 multiply_cannon 2055 13.4 0.346 0.360 21.395 22.103 multiply_cannon_loop 2055 14.4 0.340 0.342 19.619 20.068 cp_fm_upper_to_full 70 14.2 12.836 18.293 12.836 18.293 rebuild_ks_matrix 110 8.3 0.000 0.001 14.034 14.074 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.034 14.074 ot_mini 99 10.5 0.001 0.001 13.373 13.391 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.709 12.744 dbcsr_complete_redistribute 325 12.2 1.051 1.092 7.327 10.647 multiply_cannon_multrec 8220 15.4 4.370 4.566 9.607 9.729 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.317 9.618 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.726 8.983 qs_ot_get_derivative 99 11.5 0.001 0.001 8.797 8.818 mp_alltoall_i22 605 13.7 5.346 8.664 5.346 8.664 mp_waitall_1 84994 16.7 7.465 8.273 7.465 8.273 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.638 7.680 calculate_rho_elec 110 8.6 0.227 0.228 7.637 7.680 sum_up_and_integrate 110 10.3 0.151 0.152 7.252 7.264 integrate_v_rspace 110 11.3 0.004 0.004 7.101 7.113 init_scf_run 11 5.9 0.000 0.001 5.841 5.841 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.840 5.840 make_m2s 4110 13.4 0.044 0.044 5.291 5.802 make_images 4110 14.4 0.878 0.918 5.106 5.616 qs_ot_get_p 110 10.4 0.001 0.001 5.406 5.433 dbcsr_mm_accdrv_process 11614 15.7 3.353 3.671 5.093 5.339 cp_fm_cholesky_invert 11 10.9 5.165 5.169 5.165 5.169 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.693 5.146 apply_single 110 13.6 0.000 0.000 4.692 5.145 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.635 5.084 pw_transfer 1331 11.6 0.076 0.076 5.003 5.013 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.885 4.895 ot_diis_step 99 11.5 0.015 0.015 4.553 4.553 fft_wrap_pw1pw2_140 451 13.1 1.351 1.355 4.272 4.288 multiply_cannon_sync_h2d 8220 15.4 3.948 3.958 3.948 3.958 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.922 3.928 grid_integrate_task_list 110 12.3 3.659 3.717 3.659 3.717 density_rs2pw 110 9.6 0.004 0.005 3.673 3.707 hybrid_alltoall_any 4261 16.3 0.258 0.557 2.948 3.704 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.661 3.662 make_images_data 4110 15.4 0.043 0.046 2.957 3.573 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.487 3.487 wfi_extrapolate 11 7.9 0.001 0.001 3.310 3.310 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.795 3.245 calculate_dm_sparse 110 9.5 0.001 0.001 3.177 3.196 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.905 2.912 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.902 2.903 cp_fm_diag_elpa_base 48 14.0 2.364 2.562 2.901 2.901 fft3d_ps 1111 14.6 1.300 1.304 2.797 2.805 grid_collocate_task_list 110 9.6 2.632 2.662 2.632 2.662 calculate_first_density_matrix 1 7.0 0.000 0.000 2.413 2.414 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.385 2.397 potential_pw2rs 110 12.3 0.022 0.022 2.388 2.393 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.335 2.347 rs_pw_transfer 902 11.9 0.010 0.011 2.231 2.247 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.183 2.241 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.192 cp_fm_cholesky_decompose 22 10.9 1.966 1.992 1.966 1.992 mp_alltoall_d11v 2046 13.8 1.875 1.970 1.875 1.970 qs_create_task_list 11 7.9 0.000 0.001 1.889 1.938 generate_qs_task_list 11 8.9 0.733 0.785 1.889 1.938 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.926 1.931 jit_kernel_multiply 10 15.2 1.541 1.787 1.541 1.787 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.726 1.759 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.822000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1200.636364, yerr=52.482504 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 626.888704E+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 57910. MP_Allreduce 10979 803. MP_Sync 87 MP_Alltoall 2226 2529313. 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 0.014 0.030 206.949 206.950 qs_mol_dyn_low 1 2.0 0.003 0.003 206.583 206.597 qs_forces 11 3.9 0.005 0.005 206.501 206.503 qs_energies 11 4.9 0.001 0.001 200.914 200.929 scf_env_do_scf 11 5.9 0.001 0.001 184.308 184.312 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 163.930 163.932 dbcsr_multiply_generic 2507 12.6 0.171 0.175 124.415 125.452 qs_scf_new_mos 117 7.6 0.001 0.001 123.793 124.064 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.792 124.063 velocity_verlet 10 3.0 0.001 0.001 123.279 123.280 ot_scf_mini 117 9.6 0.003 0.003 117.138 117.444 multiply_cannon 2507 13.6 0.242 0.253 101.227 103.566 multiply_cannon_loop 2507 14.6 2.052 2.119 99.089 101.563 ot_mini 117 10.6 0.001 0.001 65.681 65.931 multiply_cannon_multrec 60168 15.6 33.587 36.114 41.702 44.043 qs_ot_get_derivative 117 11.6 0.001 0.001 40.651 40.931 rebuild_ks_matrix 128 8.3 0.001 0.001 33.883 34.565 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 33.883 34.565 mp_waitall_1 267128 16.5 28.299 31.420 28.299 31.420 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.434 31.037 qs_ot_get_p 128 10.4 0.001 0.001 29.524 29.861 multiply_cannon_sync_h2d 60168 15.6 27.672 29.799 27.672 29.799 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.467 25.159 apply_single 128 13.6 0.001 0.001 24.467 25.158 ot_diis_step 117 11.6 0.007 0.008 24.814 24.815 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.007 23.071 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.519 20.520 init_scf_loop 11 6.9 0.000 0.001 20.303 20.305 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.360 19.574 multiply_cannon_metrocomm3 60168 15.6 0.113 0.120 15.714 17.755 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.565 17.607 cp_fm_diag_elpa_base 83 14.4 17.497 17.539 17.561 17.601 prepare_preconditioner 11 7.9 0.000 0.000 15.685 15.764 make_preconditioner 11 8.9 0.000 0.000 15.685 15.764 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.923 15.149 sum_up_and_integrate 128 10.3 0.090 0.108 14.255 14.269 integrate_v_rspace 128 11.3 0.004 0.005 14.164 14.184 make_m2s 5014 13.6 0.103 0.111 13.761 14.166 make_images 5014 14.6 0.405 0.423 13.587 14.002 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.670 13.802 calculate_rho_elec 128 8.7 0.046 0.065 13.669 13.801 init_scf_run 11 5.9 0.000 0.001 12.428 12.428 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.428 12.428 density_rs2pw 128 9.7 0.006 0.008 7.025 10.236 multiply_cannon_metrocomm1 60168 15.6 0.086 0.091 6.084 9.472 mp_sum_l 7870 13.0 8.157 9.308 8.157 9.308 wfi_extrapolate 11 7.9 0.001 0.001 9.113 9.113 cp_fm_cholesky_invert 11 10.9 8.944 8.952 8.944 8.952 rs_pw_transfer 1046 11.9 0.017 0.020 5.741 8.946 calculate_dm_sparse 128 9.5 0.001 0.001 8.516 8.622 dbcsr_mm_accdrv_process 124484 16.2 3.081 3.238 7.672 8.214 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.000 8.161 pw_transfer 1547 11.6 0.076 0.092 7.753 7.920 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.783 7.884 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 7.548 7.713 make_images_data 5014 15.6 0.067 0.073 6.771 7.671 grid_integrate_task_list 128 12.3 7.038 7.624 7.038 7.624 hybrid_alltoall_any 5200 16.5 0.295 2.270 5.917 7.312 fft_wrap_pw1pw2_140 523 13.2 1.284 1.324 6.632 6.798 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.714 6.725 mp_waitany 16020 13.9 2.692 5.973 2.692 5.973 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.834 5.973 grid_collocate_task_list 128 9.7 4.568 5.786 4.568 5.786 fft3d_ps 1291 14.7 2.130 2.775 5.297 5.603 rs_pw_transfer_RS2PW_140 139 11.5 0.283 0.296 2.110 5.343 mp_alltoall_d11v 2415 14.1 4.237 5.326 4.237 5.326 potential_pw2rs 128 12.3 0.010 0.011 4.620 4.645 cp_fm_cholesky_decompose 22 10.9 4.556 4.572 4.556 4.572 mp_sum_d 4465 12.1 3.501 4.378 3.501 4.378 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.950000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.181818, yerr=5.749596 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 2.200017E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 829.091840E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132588E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702167E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473828901424 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4039 57697. MP_Allreduce 11095 963. MP_Sync 88 MP_Alltoall 1983 6352284. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.055 198.866 198.867 qs_mol_dyn_low 1 2.0 0.003 0.005 198.445 198.456 qs_forces 11 3.9 0.015 0.087 198.340 198.341 qs_energies 11 4.9 0.001 0.005 191.467 191.478 scf_env_do_scf 11 5.9 0.001 0.002 167.386 167.396 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 134.772 134.775 velocity_verlet 10 3.0 0.003 0.017 120.544 120.545 dbcsr_multiply_generic 2529 12.6 0.186 0.192 105.562 106.773 qs_scf_new_mos 118 7.6 0.001 0.001 94.411 95.059 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.410 95.058 ot_scf_mini 118 9.6 0.004 0.005 89.570 90.299 multiply_cannon 2529 13.6 0.483 0.532 85.418 89.847 multiply_cannon_loop 2529 14.6 1.257 1.293 82.235 84.899 ot_mini 118 10.6 0.001 0.002 50.058 50.695 mp_waitall_1 216598 16.6 24.764 39.321 24.764 39.321 multiply_cannon_multrec 30348 15.6 22.088 26.749 31.723 36.562 rebuild_ks_matrix 129 8.3 0.001 0.001 33.523 34.048 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 33.522 34.047 init_scf_loop 11 6.9 0.001 0.009 32.525 32.526 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.178 30.668 multiply_cannon_metrocomm3 30348 15.6 0.092 0.098 15.938 28.913 qs_ot_get_derivative 118 11.6 0.001 0.002 27.789 28.499 prepare_preconditioner 11 7.9 0.000 0.000 28.134 28.197 make_preconditioner 11 8.9 0.001 0.008 28.134 28.197 make_full_inverse_cholesky 11 9.9 0.000 0.001 26.830 27.378 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 22.305 23.446 apply_single 129 13.6 0.001 0.001 22.304 23.446 ot_diis_step 118 11.6 0.015 0.017 22.093 22.095 qs_ot_get_p 129 10.4 0.001 0.001 21.181 21.962 multiply_cannon_sync_h2d 30348 15.6 19.311 21.330 19.311 21.330 init_scf_run 11 5.9 0.000 0.001 19.285 19.286 scf_env_initial_rho_setup 11 6.9 0.001 0.001 19.284 19.286 cp_fm_cholesky_invert 11 10.9 16.413 16.425 16.413 16.425 qs_ot_p2m_diag 84 11.4 0.190 0.219 16.367 16.402 make_m2s 5058 13.6 0.095 0.102 14.414 15.908 make_images 5058 14.6 1.163 1.350 14.206 15.696 cp_dbcsr_syevd 84 12.4 0.006 0.006 15.217 15.218 sum_up_and_integrate 129 10.3 0.118 0.136 14.781 14.812 integrate_v_rspace 129 11.3 0.004 0.005 14.663 14.697 qs_rho_update_rho_low 129 7.7 0.001 0.002 14.144 14.179 calculate_rho_elec 129 8.7 0.090 0.107 14.143 14.178 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 13.862 13.873 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 13.004 13.157 cp_fm_diag_elpa 84 13.4 0.001 0.001 12.039 12.067 cp_fm_diag_elpa_base 84 14.4 11.780 11.882 12.033 12.060 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 10.977 11.501 calculate_first_density_matrix 1 7.0 0.000 0.001 10.732 10.735 multiply_cannon_metrocomm4 27819 15.6 0.101 0.116 3.810 10.718 make_images_data 5058 15.6 0.066 0.073 8.796 10.629 mp_irecv_dv 70084 16.3 3.611 10.323 3.611 10.323 density_rs2pw 129 9.7 0.006 0.007 7.469 9.929 dbcsr_mm_accdrv_process 62758 16.2 4.515 5.490 9.087 9.659 hybrid_alltoall_any 5245 16.5 0.346 1.516 7.520 9.609 acc_transpose_blocks 30348 15.6 0.141 0.145 9.576 9.599 pw_transfer 1559 11.6 0.088 0.096 8.844 8.913 acc_transpose_blocks_kernels 30348 16.6 0.402 0.409 8.747 8.760 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.616 8.689 wfi_extrapolate 11 7.9 0.001 0.001 8.374 8.374 jit_kernel_transpose 5 15.6 8.345 8.354 8.345 8.354 rs_pw_transfer 1054 12.0 0.015 0.016 5.736 8.209 fft_wrap_pw1pw2_140 527 13.2 1.354 1.371 7.612 7.711 grid_integrate_task_list 129 12.3 7.242 7.591 7.242 7.591 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.160 6.929 cp_fm_cholesky_decompose 22 10.9 6.829 6.916 6.829 6.916 calculate_dm_sparse 129 9.5 0.001 0.001 6.491 6.633 mp_sum_l 7936 13.1 3.950 5.999 3.950 5.999 fft3d_ps 1301 14.7 2.831 3.016 5.889 5.942 grid_collocate_task_list 129 9.7 4.735 5.917 4.735 5.917 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.379 5.448 potential_pw2rs 129 12.3 0.016 0.018 4.991 5.012 mp_waitany 11836 13.9 2.491 4.973 2.491 4.973 mp_allgather_i34 2529 14.6 1.751 4.948 1.751 4.948 mp_alltoall_d11v 2429 14.1 4.081 4.693 4.081 4.693 rs_pw_transfer_RS2PW_140 140 11.5 0.357 0.393 2.087 4.537 mp_sum_d 4507 12.1 2.707 4.120 2.707 4.120 dbcsr_complete_redistribute 397 12.7 0.774 0.866 3.161 4.009 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=198.867000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.727273, yerr=4.223116 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 939.200512E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11002 1006. 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 0.015 0.063 183.941 183.964 qs_mol_dyn_low 1 2.0 0.003 0.004 183.493 183.535 qs_forces 11 3.9 0.004 0.004 183.395 183.399 qs_energies 11 4.9 0.001 0.001 176.746 176.755 scf_env_do_scf 11 5.9 0.001 0.012 153.454 153.455 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 118.589 118.590 velocity_verlet 10 3.0 0.002 0.006 112.966 112.968 dbcsr_multiply_generic 2507 12.6 0.176 0.183 89.730 90.803 qs_scf_new_mos 117 7.6 0.001 0.001 80.082 80.445 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.082 80.444 ot_scf_mini 117 9.6 0.003 0.004 75.926 76.344 multiply_cannon 2507 13.6 0.505 0.534 69.848 73.787 multiply_cannon_loop 2507 14.6 0.852 0.877 66.608 69.163 ot_mini 117 10.6 0.001 0.001 42.574 42.990 init_scf_loop 11 6.9 0.000 0.000 34.758 34.759 mp_waitall_1 170520 16.6 25.557 34.652 25.557 34.652 rebuild_ks_matrix 128 8.3 0.001 0.001 31.072 31.585 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 31.071 31.584 prepare_preconditioner 11 7.9 0.000 0.000 30.672 30.736 make_preconditioner 11 8.9 0.000 0.000 30.672 30.736 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.309 29.744 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.990 28.453 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 15.640 24.690 multiply_cannon_multrec 20056 15.6 13.281 15.929 21.921 24.560 qs_ot_get_derivative 117 11.6 0.001 0.002 22.633 23.039 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.086 21.279 apply_single 128 13.6 0.001 0.001 20.085 21.278 ot_diis_step 117 11.6 0.018 0.018 19.843 19.843 qs_ot_get_p 128 10.4 0.001 0.001 18.574 19.013 init_scf_run 11 5.9 0.000 0.001 18.275 18.276 scf_env_initial_rho_setup 11 6.9 0.001 0.002 18.275 18.275 multiply_cannon_sync_h2d 20056 15.6 14.332 16.049 14.332 16.049 make_m2s 5014 13.6 0.084 0.090 14.948 16.016 make_images 5014 14.6 1.171 1.261 14.716 15.787 sum_up_and_integrate 128 10.3 0.133 0.148 14.668 14.699 integrate_v_rspace 128 11.3 0.005 0.005 14.535 14.563 qs_rho_update_rho_low 128 7.7 0.003 0.023 14.373 14.396 calculate_rho_elec 128 8.7 0.132 0.148 14.370 14.395 qs_ot_p2m_diag 83 11.4 0.266 0.273 14.375 14.383 cp_fm_cholesky_invert 11 10.9 14.278 14.287 14.278 14.287 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.375 13.377 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 13.217 13.224 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 12.335 12.482 make_images_data 5014 15.6 0.062 0.070 9.315 10.878 calculate_first_density_matrix 1 7.0 0.000 0.000 10.567 10.570 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.308 10.323 cp_fm_diag_elpa_base 83 14.4 9.901 10.053 10.304 10.319 hybrid_alltoall_any 5200 16.5 0.437 1.985 8.196 9.949 multiply_cannon_metrocomm4 17549 15.6 0.065 0.077 3.523 9.632 mp_irecv_dv 50230 16.2 3.399 9.380 3.399 9.380 density_rs2pw 128 9.7 0.006 0.007 7.204 9.301 acc_transpose_blocks 20056 15.6 0.092 0.096 9.173 9.197 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.845 9.143 pw_transfer 1547 11.6 0.087 0.105 8.888 8.988 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.663 8.770 acc_transpose_blocks_kernels 20056 16.6 0.267 0.271 8.598 8.621 jit_kernel_transpose 5 15.6 8.331 8.353 8.331 8.353 dbcsr_mm_accdrv_process 41502 16.2 4.386 5.306 8.096 8.225 grid_integrate_task_list 128 12.3 7.338 7.859 7.338 7.859 fft_wrap_pw1pw2_140 523 13.2 1.431 1.462 7.669 7.786 wfi_extrapolate 11 7.9 0.001 0.001 7.502 7.502 rs_pw_transfer 1046 11.9 0.014 0.018 5.202 7.316 cp_fm_cholesky_decompose 22 10.9 7.227 7.251 7.227 7.251 cp_fm_upper_to_full 105 14.8 5.751 7.247 5.751 7.247 dbcsr_complete_redistribute 395 12.7 1.168 1.199 4.467 6.207 calculate_dm_sparse 128 9.5 0.001 0.001 5.766 5.886 fft3d_ps 1291 14.7 2.736 2.961 5.761 5.835 grid_collocate_task_list 128 9.7 4.891 5.810 4.891 5.810 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.505 5.162 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.281 5.018 mp_allgather_i34 2507 14.6 1.762 4.881 1.762 4.881 mp_alltoall_d11v 2415 14.1 4.224 4.777 4.224 4.777 potential_pw2rs 128 12.3 0.021 0.023 4.747 4.767 mp_sum_l 7870 13.0 3.117 4.522 3.117 4.522 mp_waitany 11748 13.9 2.359 4.494 2.359 4.494 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.023 4.055 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.344 4.040 rs_pw_transfer_RS2PW_140 139 11.5 0.332 0.353 1.920 4.023 mp_alltoall_i22 716 14.1 1.942 3.819 1.942 3.819 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.750 3.752 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=183.964000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=891.090909, yerr=9.109980 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.135899E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57899. MP_Allreduce 11057 1088. MP_Sync 87 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.055 199.693 199.694 qs_mol_dyn_low 1 2.0 0.003 0.004 199.249 199.261 qs_forces 11 3.9 0.006 0.025 196.090 196.094 qs_energies 11 4.9 0.004 0.022 188.906 188.915 scf_env_do_scf 11 5.9 0.002 0.009 164.563 164.571 velocity_verlet 10 3.0 0.002 0.006 128.461 128.590 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.920 117.921 dbcsr_multiply_generic 2527 12.6 0.185 0.192 86.946 87.835 qs_scf_new_mos 118 7.6 0.001 0.001 80.074 80.389 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.073 80.388 ot_scf_mini 118 9.6 0.003 0.004 75.527 75.847 multiply_cannon 2527 13.6 0.562 0.601 62.259 64.780 multiply_cannon_loop 2527 14.6 1.183 1.215 58.741 60.673 init_scf_loop 11 6.9 0.003 0.027 46.515 46.517 ot_mini 118 10.6 0.001 0.001 42.414 42.727 prepare_preconditioner 11 7.9 0.000 0.000 42.259 42.292 make_preconditioner 11 8.9 0.000 0.002 42.259 42.292 make_full_inverse_cholesky 11 9.9 0.000 0.002 35.866 40.949 multiply_cannon_multrec 30324 15.6 14.282 19.285 26.254 31.192 rebuild_ks_matrix 129 8.3 0.001 0.001 30.256 30.521 qs_ks_build_kohn_sham_matrix 129 9.3 0.019 0.036 30.255 30.520 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.324 27.559 mp_waitall_1 149060 16.7 17.283 27.061 17.283 27.061 qs_ot_get_derivative 118 11.6 0.002 0.002 22.605 22.926 make_m2s 5054 13.6 0.098 0.102 20.358 21.299 make_images 5054 14.6 1.973 2.285 20.058 21.003 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.194 19.911 apply_single 129 13.6 0.001 0.001 19.193 19.911 ot_diis_step 118 11.6 0.018 0.019 19.673 19.675 qs_ot_get_p 129 10.4 0.001 0.001 19.254 19.560 init_scf_run 11 5.9 0.000 0.001 18.411 18.413 scf_env_initial_rho_setup 11 6.9 0.001 0.001 18.411 18.412 cp_fm_upper_to_full 105 14.8 11.527 17.000 11.527 17.000 cp_fm_cholesky_invert 11 10.9 16.074 16.083 16.074 16.083 multiply_cannon_metrocomm3 30324 15.6 0.047 0.050 6.474 15.287 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.217 15.269 sum_up_and_integrate 129 10.3 0.142 0.154 14.863 14.888 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.739 14.774 calculate_rho_elec 129 8.7 0.177 0.194 14.738 14.773 integrate_v_rspace 129 11.3 0.004 0.005 14.721 14.751 cp_dbcsr_syevd 83 12.4 0.005 0.007 13.946 13.948 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 12.916 12.976 dbcsr_complete_redistribute 395 12.7 1.511 1.624 8.951 12.854 multiply_cannon_sync_h2d 30324 15.6 11.833 12.825 11.833 12.825 make_images_data 5054 15.6 0.066 0.071 10.976 12.624 dbcsr_mm_accdrv_process 62756 16.2 7.533 8.428 11.542 12.043 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 11.848 11.929 hybrid_alltoall_any 5240 16.5 0.534 2.239 9.876 11.856 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.585 11.427 cp_fm_diag_elpa 83 13.4 0.001 0.002 10.848 10.862 cp_fm_diag_elpa_base 83 14.4 9.868 10.181 10.840 10.853 calculate_first_density_matrix 1 7.0 0.001 0.003 10.453 10.457 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.368 10.137 mp_alltoall_i22 718 14.1 5.678 9.621 5.678 9.621 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.285 9.511 acc_transpose_blocks 30324 15.6 0.141 0.144 9.297 9.324 pw_transfer 1559 11.6 0.088 0.104 9.211 9.285 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 8.982 9.063 density_rs2pw 129 9.7 0.006 0.007 7.088 8.625 acc_transpose_blocks_kernels 30324 16.6 0.391 0.397 8.420 8.433 fft_wrap_pw1pw2_140 527 13.2 1.583 1.611 7.974 8.072 jit_kernel_transpose 5 15.6 8.030 8.037 8.030 8.037 grid_integrate_task_list 129 12.3 7.594 8.004 7.594 8.004 wfi_extrapolate 11 7.9 0.001 0.001 7.726 7.726 cp_fm_cholesky_decompose 22 10.9 7.517 7.615 7.517 7.615 multiply_cannon_metrocomm4 25270 15.6 0.085 0.096 2.794 7.094 mp_irecv_dv 76685 16.2 2.641 6.822 2.641 6.822 rs_pw_transfer 1054 12.0 0.014 0.015 4.759 6.357 calculate_dm_sparse 129 9.5 0.001 0.001 6.238 6.320 fft3d_ps 1301 14.7 2.861 2.933 5.866 5.914 grid_collocate_task_list 129 9.7 5.114 5.844 5.114 5.844 mp_alltoall_d11v 2423 14.1 4.792 5.384 4.792 5.384 potential_pw2rs 129 12.3 0.024 0.024 4.583 4.596 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.425 4.531 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.448 4.449 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.211 4.273 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=199.694000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1073.181818, yerr=17.134856 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.505849E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108700816 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58193. MP_Allreduce 11005 1175. MP_Sync 86 MP_Alltoall 1700 18828148. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.033 180.084 180.085 qs_mol_dyn_low 1 2.0 0.003 0.003 179.709 179.720 qs_forces 11 3.9 0.004 0.005 179.602 179.607 qs_energies 11 4.9 0.001 0.001 172.031 172.041 scf_env_do_scf 11 5.9 0.001 0.001 147.498 147.502 velocity_verlet 10 3.0 0.001 0.001 112.822 112.826 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 112.082 112.083 dbcsr_multiply_generic 2485 12.5 0.176 0.187 81.080 81.656 qs_scf_new_mos 116 7.6 0.001 0.001 73.916 73.989 qs_scf_loop_do_ot 116 8.6 0.001 0.001 73.915 73.989 ot_scf_mini 116 9.6 0.003 0.004 69.532 69.604 multiply_cannon 2485 13.5 0.581 0.616 61.366 66.000 multiply_cannon_loop 2485 14.5 0.439 0.451 56.811 57.797 ot_mini 116 10.6 0.001 0.001 39.498 39.575 init_scf_loop 11 6.9 0.000 0.000 35.269 35.271 mp_waitall_1 124680 16.7 25.906 33.560 25.906 33.560 prepare_preconditioner 11 7.9 0.000 0.000 31.310 31.330 make_preconditioner 11 8.9 0.000 0.000 31.310 31.330 rebuild_ks_matrix 127 8.3 0.001 0.001 29.625 29.732 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.625 29.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.184 29.440 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.872 26.973 multiply_cannon_multrec 9940 15.5 10.325 14.259 17.562 21.885 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.446 19.941 apply_single 127 13.6 0.001 0.001 19.445 19.941 ot_diis_step 116 11.6 0.019 0.020 19.923 19.923 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.611 19.794 qs_ot_get_derivative 116 11.6 0.001 0.002 19.511 19.584 make_m2s 4970 13.5 0.068 0.071 16.157 18.532 make_images 4970 14.5 2.285 2.621 15.856 18.224 cp_fm_cholesky_invert 11 10.9 17.846 17.851 17.846 17.851 init_scf_run 11 5.9 0.000 0.001 17.711 17.711 scf_env_initial_rho_setup 11 6.9 0.001 0.001 17.710 17.711 qs_ot_get_p 127 10.4 0.001 0.001 17.184 17.297 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.179 15.225 calculate_rho_elec 127 8.7 0.257 0.268 15.179 15.225 sum_up_and_integrate 127 10.3 0.180 0.189 14.845 14.889 integrate_v_rspace 127 11.3 0.004 0.005 14.664 14.717 qs_ot_p2m_diag 82 11.4 0.490 0.495 13.493 13.510 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 12.505 12.512 make_images_data 4970 15.5 0.054 0.061 9.826 12.394 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.384 12.386 multiply_cannon_sync_h2d 9940 15.5 11.455 12.247 11.455 12.247 hybrid_alltoall_any 5155 16.4 0.812 3.764 9.692 12.075 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 11.434 11.458 calculate_first_density_matrix 1 7.0 0.000 0.000 10.053 10.056 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.384 9.397 cp_fm_diag_elpa_base 82 14.4 9.146 9.219 9.377 9.390 pw_transfer 1535 11.6 0.086 0.095 9.358 9.384 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.134 9.159 acc_transpose_blocks 9940 15.5 0.045 0.046 8.361 8.376 fft_wrap_pw1pw2_140 519 13.2 1.915 1.951 8.090 8.120 grid_integrate_task_list 127 12.3 7.704 8.049 7.704 8.049 acc_transpose_blocks_kernels 9940 16.5 0.135 0.140 8.019 8.027 cp_fm_cholesky_decompose 22 10.9 7.784 7.912 7.784 7.912 jit_kernel_transpose 5 15.6 7.884 7.889 7.884 7.889 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.770 7.823 density_rs2pw 127 9.7 0.006 0.006 6.795 7.681 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.214 7.593 dbcsr_mm_accdrv_process 20590 16.1 2.689 3.457 6.871 7.521 mp_allgather_i34 2485 14.5 2.778 7.517 2.778 7.517 wfi_extrapolate 11 7.9 0.001 0.001 7.440 7.440 calculate_dm_sparse 127 9.5 0.001 0.001 6.026 6.121 grid_collocate_task_list 127 9.7 5.352 6.003 5.352 6.003 fft3d_ps 1281 14.7 2.739 2.807 5.616 5.676 mp_alltoall_d11v 2401 14.1 4.984 5.586 4.984 5.586 dbcsr_complete_redistribute 393 12.7 2.132 2.200 5.156 5.584 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.288 5.288 multiply_cannon_metrocomm4 7455 15.5 0.024 0.028 1.854 5.176 mp_irecv_dv 28618 15.9 1.819 5.094 1.819 5.094 rs_pw_transfer 1038 11.9 0.013 0.014 4.085 4.985 potential_pw2rs 127 12.3 0.027 0.028 4.360 4.372 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.562 3.859 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.389 3.729 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.691 3.720 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.652 3.664 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.519 3.618 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=180.085000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1410.272727, yerr=41.967717 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243758E+12 0.0% 0.0% 100.0% flops max/rank 11.787404E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547744 0.0% 0.0% 100.0% number of processed stacks 1982128 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.0 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 3.177640E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101360 MPI messages size (bytes): total size 1.145137E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.297725E+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 45848 35601252352 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592466352 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58564. MP_Allreduce 11104 1511. MP_Sync 88 MP_Alltoall 1724 36993632. 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 0.022 0.039 297.262 297.263 qs_mol_dyn_low 1 2.0 0.003 0.003 296.756 296.767 qs_forces 11 3.9 0.005 0.005 296.660 296.666 qs_energies 11 4.9 0.001 0.001 287.317 287.334 scf_env_do_scf 11 5.9 0.001 0.001 264.843 264.858 velocity_verlet 10 3.0 0.001 0.001 214.620 214.628 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 140.599 140.602 init_scf_loop 11 6.9 0.000 0.000 123.989 123.993 prepare_preconditioner 11 7.9 0.000 0.000 118.946 118.972 make_preconditioner 11 8.9 0.000 0.000 118.946 118.972 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.101 116.113 qs_scf_new_mos 118 7.6 0.001 0.001 89.833 89.980 qs_scf_loop_do_ot 118 8.6 0.001 0.001 89.832 89.979 ot_scf_mini 118 9.6 0.004 0.004 85.018 85.065 dbcsr_multiply_generic 2534 12.6 0.211 0.223 83.433 83.980 cp_fm_upper_to_full 106 14.8 53.312 76.155 53.312 76.155 multiply_cannon 2534 13.6 0.730 0.786 59.008 59.723 multiply_cannon_loop 2534 14.6 0.473 0.481 55.344 56.697 ot_mini 118 10.6 0.001 0.001 44.304 44.348 dbcsr_complete_redistribute 397 12.7 4.005 4.056 29.497 42.295 copy_fm_to_dbcsr 210 11.7 0.002 0.002 26.124 38.861 rebuild_ks_matrix 129 8.3 0.001 0.001 38.342 38.391 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 38.341 38.391 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.798 36.420 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.385 35.432 mp_alltoall_i22 720 14.1 21.597 34.612 21.597 34.612 cp_fm_cholesky_invert 11 10.9 32.961 32.967 32.961 32.967 mp_waitall_1 104780 16.8 28.086 31.786 28.086 31.786 qs_ot_get_p 129 10.4 0.001 0.001 25.159 25.172 qs_ot_get_derivative 118 11.6 0.002 0.002 24.170 24.216 qs_ot_p2m_diag 84 11.4 0.890 0.894 21.172 21.199 make_m2s 5068 13.6 0.079 0.083 19.914 20.853 qs_rho_update_rho_low 129 7.7 0.001 0.001 20.419 20.443 calculate_rho_elec 129 8.7 0.487 0.488 20.418 20.443 make_images 5068 14.6 3.813 3.908 19.433 20.373 ot_diis_step 118 11.6 0.022 0.023 20.108 20.108 multiply_cannon_metrocomm3 10136 15.6 0.023 0.024 18.778 19.922 sum_up_and_integrate 129 10.3 0.324 0.329 19.590 19.670 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.278 19.493 apply_single 129 13.6 0.001 0.001 19.278 19.493 cp_dbcsr_syevd 84 12.4 0.006 0.006 19.445 19.447 integrate_v_rspace 129 11.3 0.004 0.004 19.266 19.341 multiply_cannon_multrec 10136 15.6 10.621 12.438 18.182 18.315 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.267 16.268 cp_fm_diag_elpa_base 84 14.4 11.786 13.389 16.263 16.263 multiply_cannon_sync_h2d 10136 15.6 15.777 15.788 15.777 15.788 hybrid_alltoall_any 5255 16.5 1.309 3.061 10.790 12.613 init_scf_run 11 5.9 0.000 0.001 12.345 12.345 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.345 12.345 make_images_data 5068 15.6 0.063 0.067 10.591 12.219 pw_transfer 1559 11.6 0.094 0.095 11.314 11.319 fft_wrap_pw1pw2 1301 12.7 0.012 0.012 11.076 11.082 fft_wrap_pw1pw2_140 527 13.2 3.105 3.117 9.864 9.872 mp_alltoall_d11v 2429 14.1 8.274 9.819 8.274 9.819 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.439 9.479 dbcsr_mm_accdrv_process 20954 16.1 3.927 5.903 7.321 9.216 wfi_extrapolate 11 7.9 0.001 0.001 9.161 9.161 grid_integrate_task_list 129 12.3 8.650 8.832 8.650 8.832 cp_fm_cholesky_decompose 22 10.9 8.698 8.719 8.698 8.719 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.049 8.050 density_rs2pw 129 9.7 0.006 0.006 7.875 8.006 calculate_dm_sparse 129 9.5 0.001 0.001 6.719 6.840 grid_collocate_task_list 129 9.7 6.407 6.445 6.407 6.445 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.353 6.411 rs_scatter_matrices 140 9.7 3.716 4.551 6.099 6.312 fft3d_ps 1301 14.7 2.866 2.873 6.102 6.122 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.049 6.097 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=297.263000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2867.818182, yerr=170.695272 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 1.253204E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 37189320. 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 0.031 85.174 85.175 qs_energies 1 2.0 0.000 0.000 84.728 84.735 ls_scf 1 3.0 0.000 0.000 83.814 83.821 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.611 72.745 multiply_cannon 111 7.7 0.018 0.021 56.008 57.126 multiply_cannon_loop 111 8.7 0.210 0.223 52.538 54.016 ls_scf_main 1 4.0 0.000 0.000 52.215 52.226 density_matrix_trs4 2 5.0 0.002 0.003 46.686 46.781 ls_scf_init_scf 1 4.0 0.000 0.000 28.541 28.542 ls_scf_init_matrix_S 1 5.0 0.000 0.005 27.413 27.461 mp_waitall_1 11031 10.9 22.510 26.207 22.510 26.207 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.028 25.050 multiply_cannon_multrec 2664 9.7 8.180 8.902 15.518 17.235 multiply_cannon_sync_h2d 2664 9.7 13.492 15.608 13.492 15.608 make_m2s 222 7.7 0.009 0.011 12.944 13.532 make_images 222 8.7 0.102 0.114 12.922 13.511 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.764 12.770 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.563 8.587 make_images_data 222 9.7 0.005 0.006 7.526 8.123 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.636 6.956 7.958 hybrid_alltoall_any 227 10.6 0.221 1.851 6.495 7.620 dbcsr_mm_accdrv_process_sort 4760 11.4 6.236 7.127 6.236 7.127 calculate_norms 4752 9.8 5.518 6.171 5.518 6.171 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.138 5.256 mp_sum_l 807 5.4 3.118 4.742 3.118 4.742 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.069 4.138 mp_irecv_dv 6231 10.9 2.053 4.108 2.053 4.108 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.300 3.473 arnoldi_extremal 4 6.8 0.000 0.000 3.249 3.284 arnoldi_normal_ev 4 7.8 0.018 0.040 3.249 3.284 make_images_sizes 222 9.7 0.000 0.000 0.679 3.257 mp_alltoall_i44 222 10.7 0.679 3.257 0.679 3.257 build_subspace 16 8.4 0.009 0.012 3.103 3.105 ls_scf_post 1 4.0 0.000 0.000 3.058 3.065 ls_scf_store_result 1 5.0 0.000 0.000 2.866 2.920 dbcsr_special_finalize 555 9.7 0.005 0.007 2.372 2.759 dbcsr_merge_single_wm 555 10.7 0.454 0.582 2.363 2.750 make_images_pack 222 9.7 2.216 2.634 2.218 2.636 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.309 2.548 dbcsr_sort_data 658 11.4 2.167 2.501 2.167 2.501 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.455 2.068 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.271 2.336 buffer_matrices_ensure_size 222 8.7 1.756 2.048 1.756 2.048 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.831 1.834 rebuild_ks_matrix 3 7.3 0.000 0.000 1.822 1.825 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.822 1.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.175000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1127.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 2.098758E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.100 91.263 91.265 qs_energies 1 2.0 0.001 0.007 90.696 90.715 ls_scf 1 3.0 0.000 0.001 89.376 89.391 dbcsr_multiply_generic 111 6.7 0.017 0.018 75.140 75.490 multiply_cannon 111 7.7 0.030 0.046 53.382 56.739 ls_scf_main 1 4.0 0.002 0.033 54.741 54.747 multiply_cannon_loop 111 8.7 0.116 0.124 50.106 52.726 density_matrix_trs4 2 5.0 0.003 0.017 49.043 49.240 ls_scf_init_scf 1 4.0 0.000 0.001 31.127 31.129 mp_waitall_1 9105 10.9 21.242 30.701 21.242 30.701 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.839 29.925 matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.014 27.219 27.234 multiply_cannon_multrec 1332 9.7 13.191 16.640 22.452 27.045 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.776 21.424 make_m2s 222 7.7 0.008 0.008 15.471 16.244 make_images 222 8.7 1.582 1.977 15.441 16.215 dbcsr_mm_accdrv_process 4041 10.4 0.279 0.442 8.859 10.424 dbcsr_mm_accdrv_process_sort 4041 11.4 8.453 9.994 8.453 9.994 make_images_data 222 9.7 0.004 0.005 8.904 9.943 hybrid_alltoall_any 227 10.6 0.526 2.483 8.314 9.492 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.202 7.608 mp_sum_l 807 5.4 4.975 7.551 4.975 7.551 mp_irecv_dv 3311 11.0 3.183 7.545 3.183 7.545 calculate_norms 2376 9.8 6.004 6.852 6.004 6.852 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.823 6.130 multiply_cannon_sync_h2d 1332 9.7 4.872 5.943 4.872 5.943 apply_matrix_preconditioner 6 5.3 0.028 0.046 5.209 5.446 arnoldi_extremal 4 6.8 0.000 0.000 4.599 4.621 arnoldi_normal_ev 4 7.8 0.001 0.005 4.599 4.620 build_subspace 16 8.4 0.014 0.021 4.333 4.336 ls_scf_post 1 4.0 0.001 0.007 3.507 3.523 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.106 3.348 ls_scf_store_result 1 5.0 0.000 0.000 3.211 3.328 dbcsr_matrix_vector_mult_local 304 10.0 2.724 3.214 2.726 3.216 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.204 2.761 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.601 2.696 make_images_pack 222 9.7 2.089 2.566 2.092 2.568 mp_allgather_i34 111 8.7 0.970 2.561 0.970 2.561 dbcsr_sort_data 436 11.2 1.831 2.065 1.831 2.065 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.958 1.961 rebuild_ks_matrix 3 7.3 0.000 0.000 1.945 1.947 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.018 1.945 1.947 dbcsr_data_new 4174 10.1 1.620 1.843 1.620 1.843 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.265000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1756.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 2.788225E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.048 94.950 94.951 qs_energies 1 2.0 0.000 0.000 94.308 94.312 ls_scf 1 3.0 0.000 0.001 92.883 92.889 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.688 78.007 ls_scf_main 1 4.0 0.000 0.002 58.328 58.334 multiply_cannon 111 7.7 0.045 0.113 53.488 57.230 multiply_cannon_loop 111 8.7 0.100 0.107 49.977 54.313 density_matrix_trs4 2 5.0 0.002 0.004 52.400 52.542 mp_waitall_1 7281 11.0 24.446 34.474 24.446 34.474 ls_scf_init_scf 1 4.0 0.000 0.002 30.935 30.939 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.772 29.835 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.383 27.391 multiply_cannon_multrec 888 9.7 12.714 15.364 21.264 24.489 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.404 23.824 make_m2s 222 7.7 0.007 0.008 17.283 18.498 make_images 222 8.7 1.983 2.300 17.244 18.458 hybrid_alltoall_any 227 10.6 0.624 2.873 9.470 11.029 make_images_data 222 9.7 0.004 0.005 9.802 10.879 dbcsr_mm_accdrv_process 3754 10.4 0.244 0.429 8.081 9.313 mp_sum_l 807 5.4 5.346 8.998 5.346 8.998 dbcsr_mm_accdrv_process_sort 3754 11.4 7.707 8.884 7.707 8.884 multiply_cannon_sync_h2d 888 9.7 6.072 7.869 6.072 7.869 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.095 7.129 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.868 6.910 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.458 6.670 mp_irecv_dv 2335 11.1 2.443 6.633 2.443 6.633 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.905 5.105 arnoldi_extremal 4 6.8 0.000 0.000 5.008 5.022 arnoldi_normal_ev 4 7.8 0.001 0.005 5.008 5.021 build_subspace 16 8.4 0.014 0.020 4.711 4.717 calculate_norms 1584 9.8 4.279 4.643 4.279 4.643 mp_allgather_i34 111 8.7 1.347 3.819 1.347 3.819 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.393 3.722 ls_scf_post 1 4.0 0.000 0.001 3.621 3.627 dbcsr_matrix_vector_mult_local 304 10.0 2.990 3.558 2.992 3.560 ls_scf_store_result 1 5.0 0.000 0.000 3.348 3.448 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.812 2.915 make_images_sizes 222 9.7 0.000 0.000 1.144 2.327 mp_alltoall_i44 222 10.7 1.144 2.326 1.144 2.326 dbcsr_sort_data 325 11.1 1.870 2.186 1.870 2.186 make_images_pack 222 9.7 1.823 2.101 1.826 2.104 dbcsr_data_release 9322 10.9 1.322 1.934 1.322 1.934 dbcsr_finalize 304 7.8 0.027 0.033 1.621 1.916 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.903 1.905 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.951000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2186.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 3.305472E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.074 97.174 97.175 qs_energies 1 2.0 0.000 0.001 96.471 96.477 ls_scf 1 3.0 0.000 0.000 94.642 94.649 dbcsr_multiply_generic 111 6.7 0.018 0.021 78.457 78.681 ls_scf_main 1 4.0 0.000 0.002 58.806 58.807 multiply_cannon 111 7.7 0.059 0.110 51.749 55.637 density_matrix_trs4 2 5.0 0.002 0.004 52.734 52.830 multiply_cannon_loop 111 8.7 0.115 0.131 46.742 49.904 ls_scf_init_scf 1 4.0 0.000 0.001 32.538 32.539 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.297 31.360 mp_waitall_1 6369 11.0 22.715 30.262 22.715 30.262 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.847 28.859 multiply_cannon_multrec 1332 9.7 14.382 17.910 22.317 25.710 make_m2s 222 7.7 0.008 0.009 21.190 22.554 make_images 222 8.7 3.152 3.615 21.139 22.505 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.184 16.902 make_images_data 222 9.7 0.004 0.005 11.831 13.497 hybrid_alltoall_any 227 10.6 0.795 3.754 11.240 12.926 dbcsr_mm_accdrv_process 3641 10.4 0.239 0.414 7.563 9.094 dbcsr_mm_accdrv_process_sort 3641 11.4 7.186 8.673 7.186 8.673 mp_sum_l 807 5.4 3.941 6.747 3.941 6.747 multiply_cannon_sync_h2d 1332 9.7 5.463 6.244 5.463 6.244 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.076 6.039 mp_irecv_dv 3229 10.9 2.053 5.996 2.053 5.996 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.037 5.337 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.534 5.178 arnoldi_extremal 4 6.8 0.000 0.002 5.143 5.156 arnoldi_normal_ev 4 7.8 0.002 0.005 5.143 5.156 build_subspace 16 8.4 0.015 0.021 4.806 4.814 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.496 4.662 calculate_norms 2376 9.8 4.229 4.648 4.229 4.648 mp_allgather_i34 111 8.7 2.111 4.333 2.111 4.333 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.537 3.837 dbcsr_matrix_vector_mult_local 304 10.0 3.142 3.645 3.144 3.647 dbcsr_sort_data 658 11.4 3.082 3.444 3.082 3.444 ls_scf_post 1 4.0 0.000 0.001 3.298 3.304 dbcsr_special_finalize 555 9.7 0.006 0.007 2.839 3.252 dbcsr_merge_single_wm 555 10.7 0.540 0.667 2.830 3.242 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.997 3.062 ls_scf_store_result 1 5.0 0.000 0.000 3.002 3.046 dbcsr_data_release 10477 10.7 1.594 2.459 1.594 2.459 dbcsr_finalize 304 7.8 0.050 0.061 1.801 1.997 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.977 1.979 rebuild_ks_matrix 3 7.3 0.000 0.000 1.953 1.956 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.007 1.953 1.955 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.175000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2714.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 4.706914E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.057 106.542 106.543 qs_energies 1 2.0 0.000 0.000 105.721 105.727 ls_scf 1 3.0 0.000 0.000 103.782 103.793 dbcsr_multiply_generic 111 6.7 0.019 0.020 85.390 85.590 multiply_cannon 111 7.7 0.092 0.147 62.661 68.170 ls_scf_main 1 4.0 0.000 0.000 62.334 62.335 multiply_cannon_loop 111 8.7 0.069 0.079 58.258 59.787 density_matrix_trs4 2 5.0 0.002 0.003 55.194 55.295 ls_scf_init_scf 1 4.0 0.000 0.000 37.828 37.833 ls_scf_init_matrix_S 1 5.0 0.000 0.001 36.524 36.586 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 34.359 34.365 mp_waitall_1 5436 11.0 26.850 32.338 26.850 32.338 multiply_cannon_multrec 444 9.7 13.994 16.379 21.045 23.227 make_m2s 222 7.7 0.006 0.006 17.852 20.232 make_images 222 8.7 3.737 4.437 17.788 20.170 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.230 17.123 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.392 14.810 make_images_data 222 9.7 0.003 0.004 10.033 12.413 hybrid_alltoall_any 227 10.6 0.793 3.763 9.868 12.245 dbcsr_mm_accdrv_process 3003 10.4 0.201 0.346 6.755 7.892 compute_matrix_preconditioner 1 6.0 0.001 0.002 7.711 7.717 multiply_cannon_sync_h2d 444 9.7 6.554 7.590 6.554 7.590 dbcsr_mm_accdrv_process_sort 3003 11.4 6.438 7.548 6.438 7.548 acc_transpose_blocks 444 9.7 0.002 0.003 7.310 7.313 acc_transpose_blocks_kernels 444 10.7 0.006 0.007 7.271 7.274 jit_kernel_transpose 1 13.0 7.265 7.268 7.265 7.268 mp_allgather_i34 111 8.7 2.623 7.037 2.623 7.037 arnoldi_extremal 4 6.8 0.000 0.000 5.709 5.716 arnoldi_normal_ev 4 7.8 0.002 0.005 5.709 5.716 build_subspace 16 8.4 0.015 0.020 5.322 5.329 apply_matrix_preconditioner 6 5.3 0.009 0.010 4.591 4.726 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.713 4.713 mp_sum_l 807 5.4 2.905 4.697 2.905 4.697 mp_irecv_dv 1241 11.2 1.695 4.679 1.695 4.679 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.079 4.275 dbcsr_matrix_vector_mult_local 304 10.0 3.607 4.077 3.610 4.079 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.539 3.628 ls_scf_post 1 4.0 0.000 0.000 3.620 3.625 calculate_norms 792 9.8 3.542 3.616 3.542 3.616 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.964 3.499 make_images_sizes 222 9.7 0.000 0.000 1.140 3.494 mp_alltoall_i44 222 10.7 1.139 3.493 1.139 3.493 ls_scf_store_result 1 5.0 0.000 0.000 3.404 3.450 dbcsr_finalize 304 7.8 0.062 0.078 2.208 2.306 dbcsr_merge_all 275 8.9 0.475 0.532 2.058 2.145 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=106.543000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3681.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 8.702243E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.078 0.120 108.388 108.395 qs_energies 1 2.0 0.000 0.000 106.867 106.882 ls_scf 1 3.0 0.000 0.000 103.897 103.912 dbcsr_multiply_generic 111 6.7 0.024 0.028 77.694 77.807 ls_scf_main 1 4.0 0.000 0.000 66.058 66.059 density_matrix_trs4 2 5.0 0.002 0.003 56.724 56.812 multiply_cannon 111 7.7 0.109 0.187 50.041 51.603 multiply_cannon_loop 111 8.7 0.074 0.108 46.590 47.615 ls_scf_init_scf 1 4.0 0.000 0.000 34.146 34.147 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.584 32.604 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.753 29.763 mp_waitall_1 4527 11.1 22.261 26.458 22.261 26.458 make_m2s 222 7.7 0.007 0.007 23.864 24.806 make_images 222 8.7 4.598 4.974 23.755 24.695 multiply_cannon_multrec 444 9.7 17.904 18.541 22.531 23.173 hybrid_alltoall_any 227 10.6 1.667 3.631 12.853 15.711 make_images_data 222 9.7 0.004 0.004 13.080 15.485 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.600 11.580 multiply_cannon_sync_h2d 444 9.7 8.846 8.887 8.846 8.887 arnoldi_extremal 4 6.8 0.000 0.000 7.149 7.160 arnoldi_normal_ev 4 7.8 0.003 0.009 7.149 7.160 build_subspace 16 8.4 0.026 0.036 6.596 6.606 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.275 5.425 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.120 5.386 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.202 5.297 dbcsr_matrix_vector_mult_local 304 10.0 4.851 5.128 4.853 5.131 dbcsr_mm_accdrv_process 1814 10.4 0.255 0.321 4.450 4.578 dbcsr_mm_accdrv_process_sort 1814 11.4 4.149 4.282 4.149 4.282 ls_scf_post 1 4.0 0.000 0.000 3.693 3.707 make_images_sizes 222 9.7 0.000 0.000 1.429 3.554 mp_alltoall_i44 222 10.7 1.429 3.554 1.429 3.554 ls_scf_store_result 1 5.0 0.000 0.000 3.446 3.454 mp_allgather_i34 111 8.7 1.069 3.357 1.069 3.357 calculate_norms 792 9.8 3.242 3.285 3.242 3.285 dbcsr_finalize 304 7.8 0.082 0.090 3.091 3.178 dbcsr_merge_all 275 8.9 0.893 0.917 2.875 2.954 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.939 2.940 dbcsr_complete_redistribute 5 7.6 1.491 1.516 2.796 2.917 dbcsr_data_release 12724 10.6 2.326 2.866 2.326 2.866 matrix_ls_to_qs 2 6.0 0.000 0.000 2.454 2.591 dbcsr_sort_data 325 11.1 2.440 2.501 2.440 2.501 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.488 2.489 rebuild_ks_matrix 3 7.3 0.000 0.000 2.422 2.423 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.422 2.423 mp_sum_l 807 5.4 1.466 2.386 1.466 2.386 dbcsr_new_transposed 4 7.5 0.243 0.252 2.292 2.304 dbcsr_frobenius_norm 74 6.6 2.056 2.133 2.189 2.232 dbcsr_add_d 103 6.2 0.000 0.000 2.138 2.208 dbcsr_add_anytype 103 7.2 0.860 0.892 2.137 2.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.395000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6834.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b_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 581.775360E+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 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 639808251. 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 0.053 0.171 239.807 239.808 qs_mol_dyn_low 1 2.0 0.004 0.016 238.745 238.766 qs_forces 5 3.8 0.005 0.023 238.653 238.655 qs_energies 5 4.8 0.002 0.027 235.540 235.567 scf_env_do_scf 5 5.8 0.002 0.050 217.958 217.962 scf_env_do_scf_inner_loop 105 6.6 0.006 0.073 190.188 190.192 qs_scf_new_mos 105 7.6 0.000 0.001 147.326 147.498 qs_scf_loop_do_ot 105 8.6 0.001 0.001 147.325 147.497 ot_scf_mini 105 9.6 0.004 0.020 137.605 137.720 dbcsr_multiply_generic 1445 12.2 0.119 0.127 134.631 135.067 multiply_cannon 1445 13.2 0.278 0.299 115.398 118.144 multiply_cannon_loop 1445 14.2 2.384 2.495 113.475 114.791 velocity_verlet 4 3.0 0.001 0.006 107.476 107.477 ot_mini 105 10.6 0.001 0.001 59.388 59.499 qs_ot_get_p 112 10.4 0.001 0.001 48.506 48.863 multiply_cannon_multrec 69360 15.2 31.874 37.316 39.665 44.836 mp_waitall_1 488190 16.1 33.727 41.023 33.727 41.023 qs_ot_get_derivative 55 11.6 0.001 0.009 37.702 37.890 qs_ot_p2m_diag 40 11.0 0.020 0.032 37.261 37.346 multiply_cannon_sync_h2d 69360 15.2 30.729 34.677 30.729 34.677 cp_dbcsr_syevd 40 12.0 0.002 0.002 33.957 33.958 multiply_cannon_metrocomm3 69360 15.2 0.193 0.204 24.403 32.802 rebuild_ks_matrix 110 8.4 0.000 0.000 30.130 30.304 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.044 30.129 30.303 cp_fm_syevd 40 13.0 0.000 0.001 28.401 28.568 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.630 27.790 init_scf_loop 7 6.6 0.001 0.041 27.735 27.738 cp_fm_redistribute_end 40 14.0 11.782 23.502 11.788 23.504 cp_fm_syevd_base 40 14.0 11.705 23.427 11.705 23.427 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.014 23.291 apply_single 62 13.6 0.000 0.000 23.014 23.291 prepare_preconditioner 7 7.6 0.000 0.000 22.601 22.634 make_preconditioner 7 8.6 0.000 0.020 22.601 22.634 ot_new_cg_direction 55 11.6 0.001 0.001 20.994 20.995 qs_rho_update_rho_low 110 7.6 0.001 0.007 18.995 19.287 calculate_rho_elec 110 8.6 0.030 0.033 18.994 19.287 make_full_inverse_cholesky 7 9.6 0.000 0.001 15.157 15.214 rs_pw_transfer 690 11.5 0.012 0.024 13.743 15.009 init_scf_run 5 5.8 0.000 0.001 14.783 14.784 scf_env_initial_rho_setup 5 6.8 0.002 0.016 14.783 14.784 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.491 14.646 density_rs2pw 110 9.6 0.006 0.007 12.946 14.278 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.498 13.591 mp_sum_l 4684 12.4 12.068 12.904 12.068 12.904 pw_transfer 1645 12.4 0.085 0.109 12.303 12.564 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 12.159 12.423 calculate_dm_sparse 110 9.5 0.000 0.001 11.351 11.461 fft_wrap_pw1pw2_240 915 15.0 1.201 1.291 10.331 10.581 qs_vxc_create 110 10.4 0.003 0.047 10.519 10.565 cp_fm_cholesky_invert 7 10.6 10.523 10.533 10.523 10.533 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.184 10.240 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 10.012 10.029 check_diag 80 13.5 8.592 8.897 9.846 10.002 calculate_first_density_matrix 1 7.0 0.000 0.003 9.852 9.872 sum_up_and_integrate 60 10.3 0.028 0.052 9.608 9.626 acc_transpose_blocks 69360 15.2 0.359 0.380 9.376 9.615 integrate_v_rspace 60 11.3 0.002 0.021 9.579 9.598 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.513 9.558 fft3d_pb 915 16.0 2.381 2.676 8.374 8.700 dbcsr_mm_accdrv_process 154766 15.8 3.995 4.163 7.660 8.440 acc_transpose_blocks_kernels 69360 16.2 0.857 0.907 7.483 7.635 xc_rho_set_and_dset_create 110 12.4 0.076 0.096 7.337 7.599 make_m2s 2890 13.2 0.077 0.085 6.734 7.354 make_images 2890 14.2 0.247 0.264 6.633 7.254 make_full_single_inverse 7 9.6 0.002 0.074 7.170 7.204 xc_vxc_pw_create 60 11.3 0.038 0.049 7.073 7.121 jit_kernel_transpose 5 15.0 6.626 6.747 6.626 6.747 multiply_cannon_metrocomm1 69360 15.2 0.088 0.093 4.109 6.397 xc_pw_derive 510 13.4 0.005 0.007 6.237 6.314 mp_waitany 7680 13.5 4.517 5.908 4.517 5.908 mp_alltoall_z22v 2340 17.7 5.451 5.784 5.451 5.784 potential_pw2rs 60 12.3 0.003 0.003 5.720 5.771 multiply_cannon_metrocomm4 67915 15.2 0.186 0.203 2.075 4.995 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=239.808000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=553.800000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: e08f4c8084ff99e3979b324cd42f2f1b0e27ea0b Summary: empty Status: OK