=== 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: 00a3bc3e30f50d8edfa307aae8ac0146101ba4ef ################# 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/01 job id: 46153435 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/02 job id: 46153437 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/03 job id: 46153438 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/04 job id: 46153440 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/05 job id: 46153441 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/06 job id: 46153442 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/07 job id: 46153443 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/08 job id: 46153445 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/09 job id: 46153446 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/10 job id: 46153447 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/11 job id: 46153449 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/12 job id: 46153450 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/13 job id: 46153451 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/14 job id: 46153454 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/15 job id: 46153457 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/16 job id: 46153459 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/17 job id: 46153462 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/18 job id: 46153464 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/19 job id: 46153468 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/20 job id: 46153471 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/21 job id: 46153474 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/22 job id: 46153477 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/23 job id: 46153478 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/24 job id: 46153480 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/25 job id: 46153481 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/26 job id: 46153482 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/27 job id: 46153484 --- 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/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 0.043 133.770 133.771 farming_run 1 2.0 133.312 133.313 133.734 133.737 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.461756E+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 0.006 0.024 115.454 115.455 qs_energies 1 2.0 0.000 0.000 115.268 115.269 mp2_main 1 3.0 0.000 0.000 113.227 113.228 mp2_gpw_main 1 4.0 0.019 0.025 112.222 112.223 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 93.319 93.667 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.502 55.850 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.179 41.822 47.118 get_2c_integrals 1 6.0 0.000 0.000 36.912 37.647 integrate_v_rspace 273 8.0 0.438 0.455 25.152 30.204 pw_transfer 6555 10.6 0.376 0.403 27.488 28.199 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.166 26.729 grid_integrate_task_list 273 9.0 20.946 26.498 20.946 26.498 fft_wrap_pw1pw2_100 2178 12.4 1.218 1.418 23.691 24.245 compute_2c_integrals 1 7.0 0.002 0.002 19.572 19.573 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.895 19.305 mp2_eri_2c_integrate_gpw 1 9.0 2.373 2.441 18.893 19.304 rpa_ri_compute_en 1 5.0 0.000 0.000 18.794 18.985 cp_fm_cholesky_decompose 12 8.2 17.274 18.040 17.274 18.040 cholesky_decomp 1 7.0 0.000 0.000 16.187 16.954 fft3d_s 5443 13.4 16.221 16.615 16.243 16.638 ao_to_mo_and_store_B_mult_1 272 7.0 10.851 15.568 10.851 15.568 calculate_wavefunction 272 8.0 5.433 5.581 12.592 13.174 rpa_num_int 1 6.0 0.000 0.000 10.602 10.602 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.592 10.601 calc_mat_Q 8 8.0 0.000 0.000 9.457 9.540 contract_S_to_Q 8 9.0 0.000 0.000 8.879 8.962 calc_potential_gpw 544 9.5 0.005 0.006 8.241 8.631 parallel_gemm_fm 14 9.1 0.000 0.000 8.467 8.558 parallel_gemm_fm_cosma 14 10.1 8.467 8.558 8.467 8.558 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.218 8.481 potential_pw2rs 545 10.0 0.107 0.110 7.720 8.403 create_integ_mat 1 6.0 0.006 0.008 7.751 7.751 collocate_single_gaussian 272 10.0 0.039 0.042 7.488 7.744 array2fm 1 7.0 0.000 0.000 6.717 7.170 pw_scatter_s 2720 13.7 4.452 4.604 4.452 4.604 pw_gather_s 2722 13.2 3.874 4.227 3.874 4.227 array2fm_buffer_send 1 8.0 2.955 3.142 2.955 3.142 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.221939, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2806.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 0.036 395.696 395.697 farming_run 1 2.0 395.047 395.051 395.660 395.665 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.222955E+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 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 0.029 209.966 209.967 qs_energies 1 2.0 0.000 0.000 209.743 209.752 scf_env_do_scf 1 3.0 0.000 0.000 106.693 106.693 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.788 105.796 rebuild_ks_matrix 4 6.0 0.000 0.000 105.786 105.795 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.066 105.786 105.795 hfx_ks_matrix 4 8.0 0.001 0.001 105.404 105.410 integrate_four_center 4 9.0 0.143 0.451 105.403 105.409 mp2_main 1 3.0 0.000 0.000 102.762 102.771 mp2_gpw_main 1 4.0 0.032 0.044 101.910 101.921 integrate_four_center_main 4 10.0 0.140 0.548 96.621 99.355 integrate_four_center_bin 263 11.0 96.481 99.090 96.481 99.090 init_scf_loop 1 4.0 0.000 0.000 92.237 92.238 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 75.030 76.030 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.513 55.513 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.163 42.129 47.274 integrate_v_rspace 95 8.0 0.396 0.568 28.505 33.472 pw_transfer 2240 10.6 0.145 0.200 29.957 30.329 fft_wrap_pw1pw2 1868 11.4 0.018 0.024 28.952 29.365 grid_integrate_task_list 95 9.0 23.799 28.976 23.799 28.976 mp2_ri_gpw_compute_en 1 5.0 0.058 0.067 26.737 28.389 ao_to_mo_and_store_B_mult_1 91 7.0 10.694 27.573 10.694 27.573 fft_wrap_pw1pw2_100 730 12.4 1.297 1.538 26.666 27.080 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.831 1.901 25.087 25.098 get_2c_integrals 1 6.0 0.000 0.000 20.429 20.452 compute_2c_integrals 1 7.0 0.002 0.003 19.414 19.417 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.931 19.289 mp2_eri_2c_integrate_gpw 1 9.0 1.731 1.892 18.930 19.288 fft3d_s 1823 13.4 18.462 18.935 18.475 18.948 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.454 14.454 calculate_wavefunction 91 8.0 2.013 2.044 9.737 9.957 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.587 8.758 9.458 potential_pw2rs 186 10.0 0.034 0.036 8.671 9.225 local_gemm 172 8.0 8.200 8.886 8.200 8.886 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.284 8.646 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.519 8.103 8.526 calc_potential_gpw 182 9.5 0.002 0.003 7.919 8.197 collocate_single_gaussian 91 10.0 0.016 0.020 7.912 8.148 mp_sendrecv_dm3 2068 8.0 6.134 6.580 6.134 6.580 mp2_ri_gpw_compute_en_ener 172 7.0 6.350 6.428 6.350 6.428 mp_sync 37 10.5 3.448 5.861 3.448 5.861 pw_gather_s 912 13.2 4.898 5.439 4.898 5.439 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.903899, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1506.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 449.126400E+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 588782. 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 0.064 0.082 52.871 52.872 qs_mol_dyn_low 1 2.0 0.003 0.003 52.582 52.590 qs_forces 11 3.9 0.002 0.003 52.522 52.523 qs_energies 11 4.9 0.001 0.001 51.039 51.068 scf_env_do_scf 11 5.9 0.001 0.001 45.169 45.169 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 43.151 43.151 qs_scf_new_mos 108 7.5 0.000 0.001 33.156 33.433 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.155 33.433 dbcsr_multiply_generic 2286 12.5 0.091 0.094 32.660 33.066 ot_scf_mini 108 9.5 0.002 0.002 31.535 31.738 multiply_cannon 2286 13.5 0.189 0.205 25.542 27.239 multiply_cannon_loop 2286 14.5 1.475 1.568 24.871 26.578 velocity_verlet 10 3.0 0.001 0.002 25.334 25.335 ot_mini 108 10.5 0.001 0.001 19.061 19.304 qs_ot_get_derivative 108 11.5 0.001 0.001 16.086 16.278 mp_waitall_1 245248 16.5 8.135 14.383 8.135 14.383 multiply_cannon_metrocomm3 54864 15.5 0.069 0.075 5.828 12.763 multiply_cannon_multrec 54864 15.5 4.274 6.729 7.495 10.863 qs_ot_get_p 119 10.4 0.001 0.001 7.928 8.220 rebuild_ks_matrix 119 8.3 0.000 0.000 7.801 7.944 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.801 7.944 multiply_cannon_sync_h2d 54864 15.5 5.943 7.227 5.943 7.227 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.874 6.999 mp_sum_l 7207 12.9 5.272 6.854 5.272 6.854 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.304 5.783 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.525 5.646 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.345 5.377 init_scf_run 11 5.9 0.000 0.001 4.636 4.636 scf_env_initial_rho_setup 11 6.9 0.011 0.023 4.636 4.636 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.609 4.609 sum_up_and_integrate 119 10.3 0.012 0.015 4.450 4.458 integrate_v_rspace 119 11.3 0.003 0.003 4.438 4.447 dbcsr_mm_accdrv_process 76910 16.1 1.144 1.819 3.142 4.416 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.415 4.415 cp_fm_redistribute_end 50 14.0 2.254 4.392 2.261 4.395 cp_fm_diag_elpa_base 50 14.0 2.128 4.277 2.132 4.284 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.145 4.271 calculate_rho_elec 119 8.7 0.012 0.017 4.144 4.270 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.888 3.065 apply_single 119 13.6 0.000 0.000 2.887 3.065 calculate_dm_sparse 119 9.5 0.000 0.001 2.835 2.969 rs_pw_transfer 974 11.9 0.012 0.014 2.694 2.797 multiply_cannon_metrocomm1 54864 15.5 0.052 0.056 1.683 2.749 ot_diis_step 108 11.5 0.006 0.006 2.671 2.671 jit_kernel_multiply 13 15.8 1.937 2.517 1.937 2.517 calculate_first_density_matrix 1 7.0 0.000 0.000 2.468 2.480 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.384 2.442 density_rs2pw 119 9.7 0.004 0.005 2.158 2.272 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.249 2.251 acc_transpose_blocks 54864 15.5 0.230 0.254 1.738 2.190 grid_integrate_task_list 119 12.3 2.016 2.112 2.016 2.112 wfi_extrapolate 11 7.9 0.001 0.001 2.101 2.101 init_scf_loop 11 6.9 0.000 0.000 2.002 2.003 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.921 1.973 mp_sum_d 4135 12.0 1.314 1.885 1.314 1.885 potential_pw2rs 119 12.3 0.004 0.004 1.815 1.822 pw_transfer 1439 11.6 0.053 0.058 1.668 1.739 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.591 1.664 make_m2s 4572 13.5 0.053 0.056 1.533 1.574 make_images 4572 14.5 0.133 0.138 1.451 1.493 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.390 1.433 mp_alltoall_d11v 2130 13.8 1.239 1.416 1.239 1.416 mp_waitany 12084 13.8 1.233 1.414 1.233 1.414 grid_collocate_task_list 119 9.7 1.294 1.366 1.294 1.366 fft_wrap_pw1pw2_140 487 13.2 0.186 0.203 1.234 1.307 fft3d_ps 1201 14.6 0.367 0.473 1.233 1.297 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.756 1.152 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.872000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=427.909091, yerr=1.504813 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 484.548608E+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 344557. 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 0.019 0.029 38.372 38.372 qs_mol_dyn_low 1 2.0 0.003 0.005 38.132 38.140 qs_forces 11 3.9 0.004 0.010 38.072 38.073 qs_energies 11 4.9 0.002 0.008 36.389 36.393 scf_env_do_scf 11 5.9 0.001 0.002 31.162 31.163 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.757 28.758 dbcsr_multiply_generic 2286 12.5 0.098 0.102 21.051 21.415 qs_scf_new_mos 108 7.5 0.001 0.001 19.764 20.011 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.763 20.011 ot_scf_mini 108 9.5 0.003 0.004 18.889 19.063 velocity_verlet 10 3.0 0.001 0.002 17.896 17.897 multiply_cannon 2286 13.5 0.211 0.220 16.178 17.735 multiply_cannon_loop 2286 14.5 0.898 0.965 15.107 16.482 ot_mini 108 10.5 0.001 0.002 11.604 11.858 mp_waitall_1 200699 16.5 5.492 10.685 5.492 10.685 qs_ot_get_derivative 108 11.5 0.001 0.001 9.146 9.323 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.091 9.306 multiply_cannon_multrec 27432 15.5 1.984 4.600 5.858 8.662 rebuild_ks_matrix 119 8.3 0.000 0.000 7.094 7.239 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 7.094 7.238 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.262 6.392 dbcsr_mm_accdrv_process 47894 16.0 3.010 5.197 3.804 5.618 qs_ot_get_p 119 10.4 0.001 0.001 4.403 4.629 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.530 4.375 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.045 4.124 apply_single 119 13.6 0.000 0.000 3.045 4.124 sum_up_and_integrate 119 10.3 0.025 0.029 4.104 4.110 integrate_v_rspace 119 11.3 0.003 0.003 4.079 4.086 mp_sum_l 7207 12.9 2.049 4.018 2.049 4.018 init_scf_run 11 5.9 0.000 0.001 3.956 3.957 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.956 3.956 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.688 3.721 calculate_rho_elec 119 8.7 0.021 0.024 3.687 3.721 qs_ot_p2m_diag 50 11.0 0.009 0.014 3.005 3.024 rs_pw_transfer 974 11.9 0.010 0.011 2.514 2.904 multiply_cannon_sync_h2d 27432 15.5 2.191 2.813 2.191 2.813 make_m2s 4572 13.5 0.052 0.054 2.378 2.593 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.575 2.576 make_images 4572 14.5 0.201 0.237 2.290 2.504 calculate_first_density_matrix 1 7.0 0.000 0.002 2.480 2.483 ot_diis_step 108 11.5 0.015 0.051 2.408 2.441 density_rs2pw 119 9.7 0.004 0.004 2.020 2.416 init_scf_loop 11 6.9 0.001 0.004 2.386 2.387 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.263 2.264 cp_fm_redistribute_end 50 14.0 1.147 2.237 1.151 2.240 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.096 2.187 cp_fm_diag_elpa_base 50 14.0 1.057 2.143 1.086 2.187 calculate_dm_sparse 119 9.5 0.000 0.001 2.010 2.086 grid_integrate_task_list 119 12.3 1.838 1.928 1.838 1.928 pw_transfer 1439 11.6 0.066 0.070 1.880 1.910 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.878 1.881 potential_pw2rs 119 12.3 0.006 0.007 1.839 1.848 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.787 1.818 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.657 1.698 jit_kernel_multiply 8 16.2 0.742 1.553 0.742 1.553 make_images_data 4572 15.5 0.045 0.051 1.111 1.511 prepare_preconditioner 11 7.9 0.000 0.000 1.474 1.502 make_preconditioner 11 8.9 0.000 0.002 1.474 1.502 acc_transpose_blocks 27432 15.5 0.110 0.114 1.201 1.502 fft_wrap_pw1pw2_140 487 13.2 0.207 0.216 1.431 1.463 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.380 1.438 wfi_extrapolate 11 7.9 0.001 0.001 1.426 1.426 hybrid_alltoall_any 4725 16.4 0.051 0.112 0.962 1.410 fft3d_ps 1201 14.6 0.516 0.572 1.332 1.357 grid_collocate_task_list 119 9.7 1.227 1.344 1.227 1.344 mp_allgather_i34 2286 14.5 0.508 1.251 0.508 1.251 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.241 1.248 mp_alltoall_d11v 2130 13.8 1.120 1.247 1.120 1.247 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.147 1.195 mp_sum_d 4135 12.0 0.607 1.061 0.607 1.061 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.007 1.009 mp_waitany 5720 13.7 0.562 0.996 0.562 0.996 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.148 0.591 0.980 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.889 0.903 acc_transpose_blocks_kernels 27432 16.5 0.184 0.274 0.658 0.867 rs_pw_transfer_PW2RS_50 119 14.3 0.591 0.611 0.723 0.768 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.372000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=461.363636, yerr=2.185603 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 519.073792E+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 1511779. 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 0.017 0.030 31.850 31.850 qs_mol_dyn_low 1 2.0 0.003 0.004 31.600 31.608 qs_forces 11 3.9 0.004 0.013 31.542 31.543 qs_energies 11 4.9 0.002 0.006 29.974 29.976 scf_env_do_scf 11 5.9 0.001 0.002 25.308 25.308 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.782 22.783 dbcsr_multiply_generic 2286 12.5 0.093 0.097 16.096 16.181 velocity_verlet 10 3.0 0.001 0.004 15.047 15.049 qs_scf_new_mos 108 7.5 0.001 0.001 14.638 14.656 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.637 14.656 ot_scf_mini 108 9.5 0.002 0.003 13.924 13.936 multiply_cannon 2286 13.5 0.196 0.205 12.946 13.708 multiply_cannon_loop 2286 14.5 0.630 0.661 12.174 12.946 ot_mini 108 10.5 0.001 0.001 8.557 8.574 qs_ot_get_derivative 108 11.5 0.001 0.001 7.074 7.088 multiply_cannon_multrec 18288 15.5 1.929 2.901 6.731 7.014 rebuild_ks_matrix 119 8.3 0.000 0.000 6.355 6.368 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.354 6.368 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.614 5.626 dbcsr_mm_accdrv_process 38222 16.0 4.029 5.440 4.717 5.580 sum_up_and_integrate 119 10.3 0.031 0.032 3.937 3.942 integrate_v_rspace 119 11.3 0.003 0.003 3.906 3.914 mp_waitall_1 158411 16.6 2.474 3.672 2.474 3.672 init_scf_run 11 5.9 0.000 0.001 3.444 3.444 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.444 3.444 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.434 3.442 calculate_rho_elec 119 8.7 0.031 0.031 3.434 3.441 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.635 3.257 qs_ot_get_p 119 10.4 0.001 0.001 3.215 3.240 rs_pw_transfer 974 11.9 0.009 0.010 2.250 2.515 init_scf_loop 11 6.9 0.001 0.004 2.509 2.511 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.355 2.419 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.024 2.343 apply_single 119 13.6 0.000 0.000 2.024 2.343 calculate_first_density_matrix 1 7.0 0.001 0.003 2.239 2.240 density_rs2pw 119 9.7 0.004 0.004 1.950 2.212 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.198 2.203 cp_dbcsr_syevd 50 12.0 0.003 0.005 1.938 1.938 pw_transfer 1439 11.6 0.066 0.070 1.912 1.920 grid_integrate_task_list 119 12.3 1.806 1.916 1.806 1.916 make_m2s 4572 13.5 0.044 0.045 1.706 1.866 jit_kernel_multiply 10 16.1 0.636 1.861 0.636 1.861 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.818 1.829 calculate_dm_sparse 119 9.5 0.000 0.001 1.799 1.810 make_images 4572 14.5 0.190 0.203 1.623 1.780 prepare_preconditioner 11 7.9 0.000 0.001 1.715 1.717 make_preconditioner 11 8.9 0.001 0.006 1.715 1.717 cp_fm_diag_elpa 50 13.0 0.000 0.002 1.691 1.702 potential_pw2rs 119 12.3 0.007 0.008 1.696 1.700 cp_fm_diag_elpa_base 50 14.0 1.666 1.680 1.688 1.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.663 1.665 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.569 1.653 multiply_cannon_sync_h2d 18288 15.5 1.409 1.637 1.409 1.637 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.532 1.539 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.516 1.521 fft_wrap_pw1pw2_140 487 13.2 0.258 0.266 1.468 1.480 ot_diis_step 108 11.5 0.011 0.011 1.464 1.464 mp_sum_l 7207 12.9 1.057 1.445 1.057 1.445 grid_collocate_task_list 119 9.7 1.214 1.369 1.214 1.369 fft3d_ps 1201 14.6 0.527 0.546 1.300 1.313 acc_transpose_blocks 18288 15.5 0.076 0.078 1.254 1.280 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.176 1.179 wfi_extrapolate 11 7.9 0.001 0.001 1.149 1.149 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.990 0.991 make_images_data 4572 15.5 0.045 0.048 0.760 0.930 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.859 0.884 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.648 0.839 mp_waitany 9880 13.7 0.542 0.831 0.542 0.831 acc_transpose_blocks_kernels 18288 16.5 0.213 0.223 0.806 0.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.813 rs_pw_transfer_RS2PW_140 130 11.5 0.122 0.136 0.539 0.804 mp_alltoall_d11v 2130 13.8 0.643 0.747 0.643 0.747 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.653 0.723 cp_fm_cholesky_invert 11 10.9 0.703 0.706 0.703 0.706 mp_alltoall_z22v 1201 16.6 0.626 0.693 0.626 0.693 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.850000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=492.636364, yerr=2.900556 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 538.767360E+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 0.018 0.039 35.023 35.024 qs_mol_dyn_low 1 2.0 0.003 0.005 34.772 34.779 qs_forces 11 3.9 0.004 0.009 34.713 34.714 qs_energies 11 4.9 0.002 0.007 32.992 32.999 scf_env_do_scf 11 5.9 0.001 0.003 27.992 27.994 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.574 24.574 dbcsr_multiply_generic 2286 12.5 0.098 0.101 17.913 18.050 velocity_verlet 10 3.0 0.001 0.002 17.682 17.684 qs_scf_new_mos 108 7.5 0.001 0.001 16.130 16.196 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.130 16.196 ot_scf_mini 108 9.5 0.003 0.004 15.195 15.254 multiply_cannon 2286 13.5 0.226 0.269 14.427 15.218 multiply_cannon_loop 2286 14.5 0.933 0.971 13.478 14.071 ot_mini 108 10.5 0.001 0.002 9.137 9.206 multiply_cannon_multrec 27432 15.5 2.335 2.980 8.572 8.921 qs_ot_get_derivative 108 11.5 0.001 0.001 7.317 7.376 dbcsr_mm_accdrv_process 47916 15.9 5.231 7.154 6.144 7.323 rebuild_ks_matrix 119 8.3 0.000 0.000 6.582 6.644 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.019 6.582 6.644 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.853 5.908 sum_up_and_integrate 119 10.3 0.035 0.038 3.803 3.812 integrate_v_rspace 119 11.3 0.003 0.004 3.768 3.777 init_scf_run 11 5.9 0.000 0.001 3.620 3.620 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.619 3.620 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.525 3.556 calculate_rho_elec 119 8.7 0.041 0.046 3.525 3.556 qs_ot_get_p 119 10.4 0.001 0.001 3.445 3.525 init_scf_loop 11 6.9 0.001 0.004 3.397 3.398 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.812 3.135 prepare_preconditioner 11 7.9 0.000 0.000 2.538 2.546 make_preconditioner 11 8.9 0.001 0.002 2.538 2.546 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.144 2.469 make_m2s 4572 13.5 0.055 0.056 2.163 2.274 mp_waitall_1 137007 16.6 1.807 2.266 1.807 2.266 calculate_first_density_matrix 1 7.0 0.001 0.003 2.245 2.247 rs_pw_transfer 974 11.9 0.009 0.010 1.996 2.200 qs_ot_p2m_diag 50 11.0 0.016 0.024 2.173 2.181 make_images 4572 14.5 0.271 0.332 2.057 2.166 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 1.965 2.150 apply_single 119 13.6 0.000 0.000 1.965 2.150 density_rs2pw 119 9.7 0.004 0.005 1.936 2.129 calculate_dm_sparse 119 9.5 0.000 0.000 2.022 2.079 pw_transfer 1439 11.6 0.066 0.071 2.014 2.051 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.921 1.961 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.918 1.949 grid_integrate_task_list 119 12.3 1.834 1.894 1.834 1.894 cp_dbcsr_syevd 50 12.0 0.003 0.005 1.856 1.857 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.787 1.788 ot_diis_step 108 11.5 0.013 0.018 1.777 1.780 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.616 1.635 fft_wrap_pw1pw2_140 487 13.2 0.292 0.305 1.585 1.628 cp_fm_diag_elpa 50 13.0 0.000 0.002 1.603 1.613 cp_fm_diag_elpa_base 50 14.0 1.567 1.584 1.599 1.609 potential_pw2rs 119 12.3 0.009 0.010 1.551 1.555 acc_transpose_blocks 27432 15.5 0.114 0.116 1.465 1.490 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.836 1.415 fft3d_ps 1201 14.6 0.555 0.607 1.350 1.378 grid_collocate_task_list 119 9.7 1.221 1.339 1.221 1.339 wfi_extrapolate 11 7.9 0.001 0.005 1.318 1.318 jit_kernel_multiply 7 15.8 0.851 1.279 0.851 1.279 mp_sum_l 7207 12.9 0.900 1.234 0.900 1.234 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.206 1.216 cp_fm_upper_to_full 72 14.2 0.816 1.163 0.816 1.163 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.101 1.118 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 1.110 1.111 multiply_cannon_sync_h2d 27432 15.5 0.992 1.072 0.992 1.072 dbcsr_complete_redistribute 329 12.2 0.122 0.147 0.763 1.033 make_images_data 4572 15.5 0.045 0.049 0.844 0.961 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.727 0.898 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.873 acc_transpose_blocks_kernels 27432 16.5 0.272 0.281 0.826 0.836 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.566 0.831 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.825 0.831 mp_alltoall_d11v 2130 13.8 0.715 0.799 0.715 0.799 cp_fm_cholesky_invert 11 10.9 0.747 0.750 0.747 0.750 mp_alltoall_i22 627 13.8 0.433 0.725 0.433 0.725 mp_alltoall_z22v 1201 16.6 0.678 0.703 0.678 0.703 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.024000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=513.272727, yerr=2.004128 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 596.226048E+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 0.014 0.031 27.985 27.986 qs_mol_dyn_low 1 2.0 0.003 0.003 27.738 27.748 qs_forces 11 3.9 0.002 0.002 27.650 27.650 qs_energies 11 4.9 0.001 0.001 25.946 25.949 scf_env_do_scf 11 5.9 0.001 0.001 20.904 20.904 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 18.481 18.482 velocity_verlet 10 3.0 0.001 0.002 14.154 14.158 dbcsr_multiply_generic 2286 12.5 0.090 0.094 12.023 12.095 qs_scf_new_mos 108 7.5 0.001 0.001 10.585 10.607 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.584 10.606 multiply_cannon 2286 13.5 0.241 0.248 9.658 10.042 ot_scf_mini 108 9.5 0.002 0.002 9.924 9.947 multiply_cannon_loop 2286 14.5 0.327 0.339 8.782 8.956 multiply_cannon_multrec 9144 15.5 1.679 1.925 5.998 6.263 rebuild_ks_matrix 119 8.3 0.000 0.000 5.922 5.941 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.922 5.941 ot_mini 108 10.5 0.001 0.001 5.576 5.604 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.277 5.294 qs_ot_get_derivative 108 11.5 0.001 0.001 4.303 4.327 dbcsr_mm_accdrv_process 12550 15.8 3.307 4.231 4.217 4.292 sum_up_and_integrate 119 10.3 0.038 0.042 3.631 3.636 init_scf_run 11 5.9 0.000 0.001 3.614 3.614 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.614 3.614 integrate_v_rspace 119 11.3 0.003 0.003 3.593 3.599 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.473 3.481 calculate_rho_elec 119 8.7 0.060 0.061 3.472 3.480 qs_ot_get_p 119 10.4 0.001 0.001 2.615 2.651 calculate_first_density_matrix 1 7.0 0.000 0.000 2.500 2.501 init_scf_loop 11 6.9 0.000 0.000 2.404 2.406 pw_transfer 1439 11.6 0.067 0.070 2.026 2.036 grid_integrate_task_list 119 12.3 1.841 1.949 1.841 1.949 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.932 1.942 density_rs2pw 119 9.7 0.004 0.004 1.791 1.928 jit_kernel_multiply 10 15.6 0.872 1.911 0.872 1.911 make_m2s 4572 13.5 0.035 0.036 1.639 1.779 rs_pw_transfer 974 11.9 0.008 0.009 1.623 1.772 mp_waitall_1 115863 16.7 1.256 1.764 1.256 1.764 qs_ot_p2m_diag 50 11.0 0.023 0.023 1.736 1.739 calculate_dm_sparse 119 9.5 0.000 0.000 1.717 1.734 make_images 4572 14.5 0.268 0.302 1.551 1.689 prepare_preconditioner 11 7.9 0.000 0.000 1.675 1.680 make_preconditioner 11 8.9 0.000 0.000 1.675 1.680 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.671 1.672 fft_wrap_pw1pw2_140 487 13.2 0.369 0.378 1.600 1.612 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.566 1.594 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.547 1.548 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.523 1.537 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.493 1.500 grid_collocate_task_list 119 9.7 1.270 1.389 1.270 1.389 potential_pw2rs 119 12.3 0.010 0.011 1.370 1.374 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.284 1.292 cp_fm_diag_elpa_base 50 14.0 1.256 1.275 1.282 1.290 fft3d_ps 1201 14.6 0.558 0.570 1.259 1.269 ot_diis_step 108 11.5 0.012 0.013 1.262 1.263 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.221 1.221 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.141 1.162 apply_single 119 13.6 0.000 0.000 1.141 1.161 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.149 1.155 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.089 1.101 wfi_extrapolate 11 7.9 0.001 0.001 1.067 1.067 acc_transpose_blocks 9144 15.5 0.038 0.039 0.944 0.952 hybrid_alltoall_any 4725 16.4 0.063 0.176 0.734 0.930 make_images_data 4572 15.5 0.039 0.042 0.758 0.924 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.921 cp_fm_cholesky_invert 11 10.9 0.838 0.841 0.838 0.841 mp_alltoall_d11v 2130 13.8 0.736 0.827 0.736 0.827 multiply_cannon_sync_h2d 9144 15.5 0.708 0.793 0.708 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.767 0.769 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.672 0.720 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.700 0.709 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.700 0.702 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.313 0.681 mp_alltoall_z22v 1201 16.6 0.575 0.602 0.575 0.602 mp_allgather_i34 2286 14.5 0.196 0.586 0.196 0.586 jit_kernel_transpose 5 15.6 0.582 0.585 0.582 0.585 mp_waitany 5200 13.7 0.446 0.583 0.446 0.583 qs_create_task_list 11 7.9 0.000 0.000 0.542 0.565 generate_qs_task_list 11 8.9 0.188 0.211 0.542 0.565 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.986000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.090909, yerr=3.964720 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 740.458496E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.034 40.945 40.945 qs_mol_dyn_low 1 2.0 0.003 0.003 40.662 40.669 qs_forces 11 3.9 0.002 0.003 40.601 40.601 qs_energies 11 4.9 0.001 0.001 38.623 38.626 scf_env_do_scf 11 5.9 0.001 0.001 32.779 32.779 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.031 25.032 velocity_verlet 10 3.0 0.001 0.001 23.044 23.049 dbcsr_multiply_generic 2286 12.5 0.097 0.098 17.162 17.412 qs_scf_new_mos 108 7.5 0.001 0.001 15.417 15.518 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.416 15.517 multiply_cannon 2286 13.5 0.304 0.310 13.538 14.487 ot_scf_mini 108 9.5 0.002 0.002 14.345 14.445 multiply_cannon_loop 2286 14.5 0.342 0.347 12.306 13.289 multiply_cannon_multrec 9144 15.5 3.249 4.529 8.587 8.702 ot_mini 108 10.5 0.001 0.001 8.579 8.696 init_scf_loop 11 6.9 0.000 0.000 7.723 7.726 rebuild_ks_matrix 119 8.3 0.000 0.000 7.174 7.315 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.173 7.315 prepare_preconditioner 11 7.9 0.000 0.000 6.776 6.790 make_preconditioner 11 8.9 0.000 0.000 6.776 6.790 qs_ot_get_derivative 108 11.5 0.001 0.001 6.585 6.686 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.330 6.671 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.487 6.616 dbcsr_mm_accdrv_process 12550 15.8 4.331 5.640 5.214 6.436 cp_fm_upper_to_full 72 14.2 3.212 4.606 3.212 4.606 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.170 4.176 calculate_rho_elec 119 8.7 0.119 0.121 4.169 4.176 sum_up_and_integrate 119 10.3 0.065 0.066 3.926 3.933 integrate_v_rspace 119 11.3 0.004 0.004 3.861 3.869 init_scf_run 11 5.9 0.000 0.001 3.814 3.814 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.814 3.814 qs_ot_get_p 119 10.4 0.001 0.001 3.080 3.224 mp_waitall_1 94719 16.7 2.158 3.117 2.158 3.117 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.434 2.820 dbcsr_complete_redistribute 329 12.2 0.290 0.295 1.956 2.774 pw_transfer 1439 11.6 0.069 0.070 2.618 2.624 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.519 2.525 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.669 2.476 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.122 2.418 apply_single 119 13.6 0.000 0.000 2.122 2.417 calculate_first_density_matrix 1 7.0 0.000 0.000 2.387 2.388 make_m2s 4572 13.5 0.038 0.039 2.129 2.284 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.441 2.239 mp_alltoall_i22 627 13.8 1.415 2.229 1.415 2.229 calculate_dm_sparse 119 9.5 0.000 0.000 2.195 2.212 make_images 4572 14.5 0.353 0.385 2.009 2.163 fft_wrap_pw1pw2_140 487 13.2 0.620 0.624 2.135 2.140 density_rs2pw 119 9.7 0.004 0.004 2.116 2.139 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.241 2.139 grid_integrate_task_list 119 12.3 2.042 2.065 2.042 2.065 ot_diis_step 108 11.5 0.014 0.014 1.970 1.971 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.860 1.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.845 1.846 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.768 1.768 mp_sum_l 7207 12.9 0.953 1.716 0.953 1.716 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.638 1.690 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.596 1.641 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.590 1.590 fft3d_ps 1201 14.6 0.593 0.604 1.530 1.532 grid_collocate_task_list 119 9.7 1.478 1.492 1.478 1.492 rs_pw_transfer 974 11.9 0.009 0.009 1.406 1.423 cp_fm_cholesky_invert 11 10.9 1.395 1.398 1.395 1.398 wfi_extrapolate 11 7.9 0.001 0.001 1.364 1.364 potential_pw2rs 119 12.3 0.014 0.015 1.339 1.341 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.316 1.316 cp_fm_diag_elpa_base 50 14.0 1.167 1.221 1.314 1.314 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.269 1.277 hybrid_alltoall_any 4725 16.4 0.088 0.147 1.041 1.222 make_images_data 4572 15.5 0.043 0.046 0.966 1.157 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.116 1.135 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.101 1.113 jit_kernel_multiply 6 15.5 0.856 1.091 0.856 1.091 mp_alltoall_d11v 2130 13.8 1.032 1.067 1.032 1.067 multiply_cannon_sync_h2d 9144 15.5 1.041 1.043 1.041 1.043 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.987 1.030 qs_create_task_list 11 7.9 0.000 0.001 0.933 0.944 generate_qs_task_list 11 8.9 0.368 0.387 0.933 0.943 acc_transpose_blocks 9144 15.5 0.038 0.039 0.930 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.899 0.912 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.945000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=695.000000, yerr=12.232594 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 497.467392E+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 558796. 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 0.015 0.039 81.145 81.147 qs_mol_dyn_low 1 2.0 0.003 0.005 80.844 80.854 qs_forces 11 3.9 0.003 0.003 80.771 80.772 qs_energies 11 4.9 0.001 0.001 77.928 77.947 scf_env_do_scf 11 5.9 0.001 0.001 69.156 69.158 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.697 63.697 dbcsr_multiply_generic 2055 12.4 0.104 0.106 50.248 50.518 qs_scf_new_mos 99 7.5 0.001 0.001 46.415 46.523 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.415 46.522 ot_scf_mini 99 9.5 0.002 0.002 44.119 44.197 multiply_cannon 2055 13.4 0.181 0.186 41.887 42.703 velocity_verlet 10 3.0 0.001 0.002 41.970 41.971 multiply_cannon_loop 2055 14.4 1.500 1.528 40.948 41.682 ot_mini 99 10.5 0.001 0.001 26.079 26.145 qs_ot_get_derivative 99 11.5 0.001 0.001 19.349 19.431 multiply_cannon_multrec 49320 15.4 12.557 13.163 17.364 18.038 rebuild_ks_matrix 110 8.3 0.000 0.000 14.588 14.647 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.587 14.647 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.797 12.869 mp_waitall_1 220248 16.4 10.363 11.293 10.363 11.293 multiply_cannon_sync_h2d 49320 15.4 10.340 10.941 10.340 10.941 qs_ot_get_p 110 10.4 0.001 0.001 9.689 9.806 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.204 7.639 apply_single 110 13.6 0.000 0.001 7.204 7.639 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.050 7.581 multiply_cannon_metrocomm3 49320 15.4 0.081 0.084 6.306 7.146 sum_up_and_integrate 110 10.3 0.037 0.043 7.106 7.119 integrate_v_rspace 110 11.3 0.003 0.004 7.069 7.090 init_scf_run 11 5.9 0.000 0.001 6.734 6.734 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.734 6.734 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.666 6.693 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.510 6.642 calculate_rho_elec 110 8.6 0.021 0.026 6.509 6.641 ot_diis_step 99 11.5 0.005 0.005 6.540 6.540 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.764 5.764 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.709 5.752 init_scf_loop 11 6.9 0.000 0.000 5.433 5.434 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.208 5.234 cp_fm_diag_elpa_base 48 14.0 5.196 5.223 5.206 5.232 dbcsr_mm_accdrv_process 87628 16.1 1.862 1.949 4.683 4.947 mp_sum_l 6514 12.8 4.116 4.915 4.116 4.915 rs_pw_transfer 902 11.9 0.012 0.014 3.703 4.238 wfi_extrapolate 11 7.9 0.001 0.001 4.013 4.013 make_m2s 4110 13.4 0.060 0.065 3.787 3.893 make_images 4110 14.4 0.177 0.191 3.693 3.802 density_rs2pw 110 9.6 0.004 0.005 3.349 3.799 calculate_dm_sparse 110 9.5 0.001 0.001 3.680 3.780 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.532 3.537 grid_integrate_task_list 110 12.3 3.241 3.440 3.241 3.440 multiply_cannon_metrocomm1 49320 15.4 0.059 0.061 2.235 3.435 prepare_preconditioner 11 7.9 0.000 0.000 3.272 3.294 make_preconditioner 11 8.9 0.000 0.000 3.272 3.294 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.204 3.259 pw_transfer 1331 11.6 0.056 0.070 3.073 3.149 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.083 3.132 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.064 3.122 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.983 3.059 potential_pw2rs 110 12.3 0.006 0.007 2.628 2.649 calculate_first_density_matrix 1 7.0 0.000 0.001 2.635 2.638 fft_wrap_pw1pw2_140 451 13.1 0.454 0.499 2.554 2.635 jit_kernel_multiply 13 15.9 2.547 2.563 2.547 2.563 mp_alltoall_d11v 2046 13.8 2.020 2.422 2.020 2.422 mp_waitany 14300 13.8 1.842 2.419 1.842 2.419 grid_collocate_task_list 110 9.6 2.084 2.343 2.084 2.343 fft3d_ps 1111 14.6 0.780 0.865 2.175 2.223 acc_transpose_blocks 49320 15.4 0.209 0.217 2.103 2.154 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.921 1.946 make_images_data 4110 15.4 0.043 0.046 1.745 1.872 hybrid_alltoall_any 4261 16.3 0.083 0.482 1.524 1.784 cp_fm_cholesky_invert 11 10.9 1.775 1.779 1.775 1.779 mp_sum_d 3889 11.9 1.299 1.756 1.299 1.756 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.653 1.683 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.147000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.000000, yerr=2.860388 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 588.443648E+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 3178522. 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 0.011 0.028 68.360 68.360 qs_mol_dyn_low 1 2.0 0.003 0.003 68.157 68.167 qs_forces 11 3.9 0.003 0.003 68.090 68.091 qs_energies 11 4.9 0.001 0.001 64.756 64.759 scf_env_do_scf 11 5.9 0.001 0.002 56.359 56.363 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.951 48.952 dbcsr_multiply_generic 2055 12.4 0.114 0.119 37.308 37.477 velocity_verlet 10 3.0 0.002 0.004 35.818 35.820 qs_scf_new_mos 99 7.5 0.001 0.001 32.662 32.784 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.662 32.784 multiply_cannon 2055 13.4 0.222 0.241 30.801 32.052 ot_scf_mini 99 9.5 0.003 0.003 31.015 31.118 multiply_cannon_loop 2055 14.4 0.919 0.943 29.559 30.357 ot_mini 99 10.5 0.001 0.001 18.000 18.112 multiply_cannon_multrec 24660 15.4 7.645 9.438 13.810 15.676 rebuild_ks_matrix 110 8.3 0.000 0.000 13.756 13.874 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 13.756 13.873 qs_ot_get_derivative 99 11.5 0.001 0.001 12.222 12.327 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.107 12.210 mp_waitall_1 176588 16.5 7.509 10.232 7.509 10.232 multiply_cannon_sync_h2d 24660 15.4 6.967 8.014 6.967 8.014 multiply_cannon_metrocomm3 24660 15.4 0.067 0.070 5.092 7.834 init_scf_loop 11 6.9 0.000 0.000 7.374 7.375 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.473 7.139 apply_single 110 13.6 0.000 0.001 6.473 7.139 sum_up_and_integrate 110 10.3 0.053 0.060 6.638 6.650 integrate_v_rspace 110 11.3 0.003 0.003 6.585 6.600 qs_ot_get_p 110 10.4 0.001 0.001 6.421 6.564 dbcsr_mm_accdrv_process 52282 16.1 4.564 5.446 6.006 6.298 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.143 6.152 calculate_rho_elec 110 8.6 0.040 0.048 6.142 6.152 init_scf_run 11 5.9 0.000 0.001 6.042 6.043 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.042 6.042 ot_diis_step 99 11.5 0.010 0.010 5.732 5.732 prepare_preconditioner 11 7.9 0.000 0.000 5.363 5.380 make_preconditioner 11 8.9 0.000 0.000 5.363 5.380 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.618 5.333 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.959 5.110 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.560 4.579 make_m2s 4110 13.4 0.057 0.061 4.103 4.531 make_images 4110 14.4 0.398 0.444 3.997 4.423 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.136 4.136 density_rs2pw 110 9.6 0.004 0.005 3.275 3.823 pw_transfer 1331 11.6 0.068 0.077 3.619 3.757 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.510 3.652 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.569 3.580 cp_fm_diag_elpa_base 48 14.0 3.521 3.532 3.566 3.577 rs_pw_transfer 902 11.9 0.013 0.015 2.968 3.535 wfi_extrapolate 11 7.9 0.001 0.001 3.479 3.479 grid_integrate_task_list 110 12.3 3.152 3.350 3.152 3.350 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.222 3.224 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.127 3.181 fft_wrap_pw1pw2_140 451 13.1 0.527 0.544 3.012 3.153 calculate_dm_sparse 110 9.5 0.001 0.001 2.945 2.979 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.892 2.928 hybrid_alltoall_any 4261 16.3 0.104 0.450 2.012 2.765 make_images_data 4110 15.4 0.047 0.051 2.322 2.762 fft3d_ps 1111 14.6 1.104 1.330 2.475 2.628 cp_fm_cholesky_invert 11 10.9 2.506 2.512 2.506 2.512 grid_collocate_task_list 110 9.6 2.049 2.481 2.049 2.481 calculate_first_density_matrix 1 7.0 0.000 0.000 2.476 2.479 potential_pw2rs 110 12.3 0.009 0.009 2.426 2.443 mp_sum_l 6514 12.8 1.771 2.423 1.771 2.423 jit_kernel_multiply 11 16.2 1.095 2.112 1.095 2.112 mp_alltoall_d11v 2046 13.8 1.680 2.006 1.680 2.006 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.930 1.960 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.854 1.855 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.805 1.815 mp_waitany 10164 13.8 1.245 1.785 1.245 1.785 multiply_cannon_metrocomm4 22605 15.4 0.076 0.081 0.788 1.604 acc_transpose_blocks 24660 15.4 0.111 0.114 1.555 1.579 mp_allgather_i34 2055 14.4 0.569 1.552 0.569 1.552 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.529 1.541 rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.217 0.967 1.540 mp_irecv_dv 57340 16.2 0.663 1.487 0.663 1.487 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.369 1.477 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.360000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=552.000000, yerr=8.056618 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 656.146432E+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 0.065 0.081 59.672 59.673 qs_mol_dyn_low 1 2.0 0.003 0.003 59.242 59.254 qs_forces 11 3.9 0.003 0.003 59.177 59.178 qs_energies 11 4.9 0.001 0.006 55.947 55.951 scf_env_do_scf 11 5.9 0.001 0.002 47.998 47.998 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 39.536 39.537 velocity_verlet 10 3.0 0.001 0.001 32.324 32.325 dbcsr_multiply_generic 2055 12.4 0.105 0.109 28.002 28.297 qs_scf_new_mos 99 7.5 0.001 0.001 24.504 24.598 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.504 24.598 ot_scf_mini 99 9.5 0.002 0.003 23.299 23.406 multiply_cannon 2055 13.4 0.213 0.221 21.855 23.029 multiply_cannon_loop 2055 14.4 0.612 0.626 20.722 21.663 ot_mini 99 10.5 0.001 0.001 13.265 13.372 rebuild_ks_matrix 110 8.3 0.000 0.000 12.383 12.529 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.382 12.529 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.886 11.023 multiply_cannon_multrec 16440 15.4 3.944 4.757 9.669 10.449 mp_waitall_1 139946 16.5 6.785 9.652 6.785 9.652 qs_ot_get_derivative 99 11.5 0.001 0.001 8.862 8.971 init_scf_loop 11 6.9 0.001 0.004 8.428 8.433 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.194 6.913 prepare_preconditioner 11 7.9 0.000 0.001 6.643 6.662 make_preconditioner 11 8.9 0.000 0.003 6.643 6.662 sum_up_and_integrate 110 10.3 0.061 0.062 6.552 6.567 integrate_v_rspace 110 11.3 0.003 0.003 6.491 6.506 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.973 6.336 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.958 5.967 calculate_rho_elec 110 8.6 0.059 0.060 5.958 5.967 dbcsr_mm_accdrv_process 34862 16.1 4.487 5.272 5.579 5.785 init_scf_run 11 5.9 0.000 0.001 5.477 5.477 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.477 5.477 qs_ot_get_p 110 10.4 0.001 0.006 5.286 5.432 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.910 5.336 apply_single 110 13.6 0.000 0.000 4.910 5.336 make_m2s 4110 13.4 0.050 0.052 4.089 4.431 ot_diis_step 99 11.5 0.010 0.011 4.377 4.377 make_images 4110 14.4 0.391 0.509 3.977 4.319 density_rs2pw 110 9.6 0.005 0.005 3.075 4.309 multiply_cannon_sync_h2d 16440 15.4 3.682 4.243 3.682 4.243 rs_pw_transfer 902 11.9 0.011 0.012 2.687 3.929 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.697 3.701 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.055 3.682 pw_transfer 1331 11.6 0.067 0.076 3.645 3.655 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.537 3.548 grid_integrate_task_list 110 12.3 3.172 3.382 3.172 3.382 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.367 3.367 fft_wrap_pw1pw2_140 451 13.1 0.645 0.652 3.071 3.083 wfi_extrapolate 11 7.9 0.001 0.001 2.948 2.948 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.843 2.853 cp_fm_diag_elpa_base 48 14.0 2.776 2.804 2.841 2.851 make_images_data 4110 15.4 0.044 0.049 2.412 2.847 hybrid_alltoall_any 4261 16.3 0.107 0.380 2.123 2.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.752 2.753 cp_fm_cholesky_invert 11 10.9 2.569 2.574 2.569 2.574 mp_waitany 17072 13.8 1.230 2.532 1.230 2.532 calculate_dm_sparse 110 9.5 0.001 0.001 2.475 2.505 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.423 2.488 grid_collocate_task_list 110 9.6 2.079 2.479 2.079 2.479 calculate_first_density_matrix 1 7.0 0.000 0.001 2.445 2.446 multiply_cannon_metrocomm4 14385 15.4 0.046 0.049 0.862 2.369 fft3d_ps 1111 14.6 1.089 1.097 2.349 2.361 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.264 2.330 potential_pw2rs 110 12.3 0.011 0.011 2.278 2.288 mp_irecv_dv 48980 15.7 0.792 2.249 0.792 2.249 rs_pw_transfer_RS2PW_140 121 11.5 0.180 0.194 0.945 2.176 mp_alltoall_d11v 2046 13.8 1.728 2.149 1.728 2.149 mp_sum_l 6514 12.8 1.446 2.027 1.446 2.027 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.993 1.995 dbcsr_complete_redistribute 325 12.2 0.332 0.367 1.438 1.896 cp_fm_upper_to_full 70 14.2 1.388 1.753 1.388 1.753 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.691 1.704 cp_fm_cholesky_decompose 22 10.9 1.549 1.567 1.549 1.567 mp_allgather_i34 2055 14.4 0.458 1.548 0.458 1.548 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.365 1.494 jit_kernel_multiply 8 16.7 0.710 1.490 0.710 1.490 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.450 1.461 copy_fm_to_dbcsr 174 11.2 0.001 0.002 0.961 1.411 rs_gather_matrices 110 12.3 0.235 0.262 0.958 1.328 acc_transpose_blocks 16440 15.4 0.073 0.075 1.225 1.237 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.224 1.237 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.673000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=622.272727, yerr=8.136237 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 724.250624E+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 0.019 0.034 64.845 64.846 qs_mol_dyn_low 1 2.0 0.003 0.003 64.563 64.573 qs_forces 11 3.9 0.004 0.011 64.495 64.499 qs_energies 11 4.9 0.004 0.013 61.075 61.082 scf_env_do_scf 11 5.9 0.001 0.002 52.689 52.692 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.221 41.222 velocity_verlet 10 3.0 0.001 0.002 36.625 36.627 dbcsr_multiply_generic 2055 12.4 0.115 0.137 29.433 29.743 qs_scf_new_mos 99 7.5 0.001 0.001 26.184 26.295 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.184 26.294 ot_scf_mini 99 9.5 0.003 0.004 24.571 24.673 multiply_cannon 2055 13.4 0.245 0.263 22.440 23.438 multiply_cannon_loop 2055 14.4 0.880 0.897 21.055 21.794 ot_mini 99 10.5 0.001 0.001 14.085 14.200 multiply_cannon_multrec 24660 15.4 4.243 6.777 12.651 13.805 rebuild_ks_matrix 110 8.3 0.000 0.000 12.234 12.334 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.234 12.333 init_scf_loop 11 6.9 0.001 0.004 11.429 11.430 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.809 10.897 qs_ot_get_derivative 99 11.5 0.001 0.001 9.946 10.047 prepare_preconditioner 11 7.9 0.000 0.000 9.672 9.689 make_preconditioner 11 8.9 0.001 0.002 9.671 9.689 make_full_inverse_cholesky 11 9.9 0.000 0.001 7.904 9.350 dbcsr_mm_accdrv_process 52304 16.0 6.874 8.003 8.262 9.242 sum_up_and_integrate 110 10.3 0.068 0.071 6.499 6.514 integrate_v_rspace 110 11.3 0.003 0.004 6.431 6.443 mp_waitall_1 121746 16.5 4.353 6.204 4.353 6.204 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.069 6.078 calculate_rho_elec 110 8.6 0.078 0.082 6.068 6.077 make_m2s 4110 13.4 0.060 0.062 5.411 5.788 make_images 4110 14.4 0.579 0.705 5.273 5.647 qs_ot_get_p 110 10.4 0.001 0.002 5.480 5.615 init_scf_run 11 5.9 0.000 0.001 5.592 5.593 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.592 5.592 cp_fm_upper_to_full 70 14.2 3.354 4.850 3.354 4.850 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.009 4.133 apply_single 110 13.6 0.000 0.000 4.009 4.133 ot_diis_step 99 11.5 0.011 0.011 4.104 4.105 dbcsr_complete_redistribute 325 12.2 0.440 0.509 2.654 3.784 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.760 3.774 pw_transfer 1331 11.6 0.066 0.076 3.716 3.746 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.609 3.643 density_rs2pw 110 9.6 0.004 0.005 2.981 3.492 grid_integrate_task_list 110 12.3 3.277 3.491 3.277 3.491 multiply_cannon_sync_h2d 24660 15.4 3.190 3.413 3.190 3.413 cp_dbcsr_syevd 48 12.0 0.003 0.005 3.291 3.292 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.222 3.274 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.144 3.262 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.455 3.214 hybrid_alltoall_any 4261 16.3 0.121 0.457 2.317 3.198 fft_wrap_pw1pw2_140 451 13.1 0.676 0.698 3.114 3.152 make_images_data 4110 15.4 0.047 0.052 2.767 3.147 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.986 3.043 wfi_extrapolate 11 7.9 0.001 0.001 2.964 2.964 calculate_dm_sparse 110 9.5 0.001 0.001 2.896 2.930 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.758 2.863 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.850 2.852 rs_pw_transfer 902 11.9 0.011 0.012 2.359 2.845 mp_alltoall_i22 605 13.7 1.637 2.794 1.637 2.794 cp_fm_diag_elpa 48 13.0 0.000 0.002 2.775 2.785 cp_fm_diag_elpa_base 48 14.0 2.626 2.684 2.771 2.782 cp_fm_cholesky_invert 11 10.9 2.554 2.563 2.554 2.563 calculate_first_density_matrix 1 7.0 0.001 0.002 2.532 2.536 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.464 2.505 grid_collocate_task_list 110 9.6 2.181 2.463 2.181 2.463 fft3d_ps 1111 14.6 1.082 1.117 2.360 2.376 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 2.296 2.300 jit_kernel_multiply 12 15.8 1.059 2.185 1.059 2.185 potential_pw2rs 110 12.3 0.013 0.013 2.138 2.145 mp_alltoall_d11v 2046 13.8 1.722 2.002 1.722 2.002 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.602 1.705 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.669 1.703 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.668 1.679 cp_fm_cholesky_decompose 22 10.9 1.577 1.626 1.577 1.626 multiply_cannon_metrocomm4 20550 15.4 0.062 0.065 0.837 1.560 mp_waitany 13376 13.8 1.080 1.543 1.080 1.543 acc_transpose_blocks 24660 15.4 0.108 0.111 1.515 1.542 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.518 1.535 mp_sum_l 6514 12.8 0.894 1.534 0.894 1.534 mp_irecv_dv 62702 16.1 0.735 1.478 0.735 1.478 mp_allgather_i34 2055 14.4 0.481 1.383 0.481 1.383 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.231 1.336 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.177 0.835 1.324 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.846000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.454545, yerr=7.228273 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 832.434176E+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 0.012 0.028 54.406 54.406 qs_mol_dyn_low 1 2.0 0.003 0.003 54.130 54.139 qs_forces 11 3.9 0.003 0.003 54.063 54.065 qs_energies 11 4.9 0.001 0.001 50.377 50.382 scf_env_do_scf 11 5.9 0.001 0.001 42.216 42.217 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.675 34.676 velocity_verlet 10 3.0 0.001 0.002 30.752 30.755 dbcsr_multiply_generic 2055 12.4 0.103 0.107 22.418 22.597 qs_scf_new_mos 99 7.5 0.001 0.001 19.706 19.774 qs_scf_loop_do_ot 99 8.5 0.001 0.001 19.705 19.773 ot_scf_mini 99 9.5 0.002 0.002 18.479 18.541 multiply_cannon 2055 13.4 0.245 0.255 17.162 18.488 multiply_cannon_loop 2055 14.4 0.318 0.332 15.840 16.139 rebuild_ks_matrix 110 8.3 0.000 0.000 11.890 11.946 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.890 11.946 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.551 10.604 ot_mini 99 10.5 0.001 0.001 10.145 10.203 multiply_cannon_multrec 8220 15.4 3.187 4.609 7.391 8.544 mp_waitall_1 103326 16.6 5.906 7.551 5.906 7.551 init_scf_loop 11 6.9 0.000 0.000 7.495 7.496 sum_up_and_integrate 110 10.3 0.080 0.081 6.487 6.499 integrate_v_rspace 110 11.3 0.003 0.004 6.407 6.419 qs_ot_get_derivative 99 11.5 0.001 0.001 6.309 6.369 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.221 6.236 calculate_rho_elec 110 8.6 0.116 0.116 6.220 6.235 prepare_preconditioner 11 7.9 0.000 0.000 5.837 5.846 make_preconditioner 11 8.9 0.000 0.000 5.837 5.846 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.441 5.515 init_scf_run 11 5.9 0.000 0.001 5.044 5.044 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.043 5.043 dbcsr_mm_accdrv_process 17442 15.9 2.772 3.930 4.073 4.988 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.129 4.520 qs_ot_get_p 110 10.4 0.001 0.001 4.444 4.513 make_m2s 4110 13.4 0.039 0.041 4.061 4.306 make_images 4110 14.4 0.639 0.694 3.933 4.177 pw_transfer 1331 11.6 0.067 0.072 3.895 3.914 ot_diis_step 99 11.5 0.012 0.012 3.818 3.818 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.787 3.809 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.734 3.784 apply_single 110 13.6 0.000 0.000 3.734 3.784 grid_integrate_task_list 110 12.3 3.353 3.537 3.353 3.537 density_rs2pw 110 9.6 0.004 0.004 2.976 3.350 fft_wrap_pw1pw2_140 451 13.1 0.840 0.852 3.286 3.310 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.166 3.169 multiply_cannon_sync_h2d 8220 15.4 2.895 3.099 2.895 3.099 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.875 2.875 cp_fm_cholesky_invert 11 10.9 2.822 2.825 2.822 2.825 wfi_extrapolate 11 7.9 0.001 0.001 2.707 2.707 make_images_data 4110 15.4 0.039 0.044 2.312 2.684 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.671 2.672 hybrid_alltoall_any 4261 16.3 0.201 0.867 2.240 2.624 grid_collocate_task_list 110 9.6 2.278 2.538 2.278 2.538 rs_pw_transfer 902 11.9 0.010 0.011 2.120 2.519 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.497 2.498 calculate_dm_sparse 110 9.5 0.001 0.001 2.448 2.486 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.379 2.386 cp_fm_diag_elpa_base 48 14.0 2.323 2.345 2.377 2.384 fft3d_ps 1111 14.6 1.132 1.159 2.322 2.338 calculate_first_density_matrix 1 7.0 0.000 0.000 2.242 2.242 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.140 2.164 potential_pw2rs 110 12.3 0.016 0.016 2.029 2.033 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.988 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.829 1.856 mp_alltoall_d11v 2046 13.8 1.564 1.819 1.564 1.819 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.717 1.749 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.667 1.676 cp_fm_cholesky_decompose 22 10.9 1.623 1.647 1.623 1.647 qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.505 1.628 mp_allgather_i34 2055 14.4 0.506 1.565 0.506 1.565 dbcsr_complete_redistribute 325 12.2 0.568 0.589 1.387 1.480 mp_waitany 9240 13.8 1.042 1.466 1.042 1.466 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.421 1.432 jit_kernel_multiply 8 15.8 0.998 1.411 0.998 1.411 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.484 1.358 qs_create_task_list 11 7.9 0.000 0.001 1.222 1.327 generate_qs_task_list 11 8.9 0.375 0.443 1.221 1.327 mp_irecv_dv 24056 15.7 0.460 1.313 0.460 1.313 rs_pw_transfer_RS2PW_140 121 11.5 0.163 0.167 0.791 1.198 rs_gather_matrices 110 12.3 0.327 0.370 0.936 1.178 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.084 1.119 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.406000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=785.636364, yerr=11.105058 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 1.340559E+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 0.016 0.032 86.476 86.477 qs_mol_dyn_low 1 2.0 0.003 0.003 86.178 86.186 qs_forces 11 3.9 0.003 0.003 85.892 85.892 qs_energies 11 4.9 0.001 0.001 81.719 81.721 scf_env_do_scf 11 5.9 0.001 0.001 71.748 71.748 velocity_verlet 10 3.0 0.001 0.001 55.596 55.630 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.588 43.589 dbcsr_multiply_generic 2055 12.4 0.117 0.122 28.192 28.227 init_scf_loop 11 6.9 0.000 0.000 28.090 28.091 prepare_preconditioner 11 7.9 0.000 0.000 26.081 26.086 make_preconditioner 11 8.9 0.000 0.000 26.080 26.086 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.295 25.549 qs_scf_new_mos 99 7.5 0.001 0.001 25.505 25.535 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.504 25.535 ot_scf_mini 99 9.5 0.002 0.002 23.745 23.764 multiply_cannon 2055 13.4 0.343 0.369 21.207 21.919 multiply_cannon_loop 2055 14.4 0.339 0.341 19.444 19.946 cp_fm_upper_to_full 70 14.2 12.695 18.191 12.695 18.191 rebuild_ks_matrix 110 8.3 0.000 0.001 14.017 14.056 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.016 14.055 ot_mini 99 10.5 0.001 0.001 13.244 13.271 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.691 12.726 dbcsr_complete_redistribute 325 12.2 1.035 1.051 7.336 10.516 multiply_cannon_multrec 8220 15.4 4.383 4.602 9.526 9.655 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.329 9.508 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.770 8.908 qs_ot_get_derivative 99 11.5 0.001 0.001 8.718 8.740 mp_alltoall_i22 605 13.7 5.381 8.579 5.381 8.579 mp_waitall_1 84994 16.7 7.408 8.162 7.408 8.162 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.635 7.674 calculate_rho_elec 110 8.6 0.227 0.228 7.634 7.673 sum_up_and_integrate 110 10.3 0.151 0.152 7.239 7.251 integrate_v_rspace 110 11.3 0.004 0.004 7.088 7.100 make_m2s 4110 13.4 0.044 0.044 5.310 5.793 init_scf_run 11 5.9 0.000 0.001 5.706 5.706 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.706 5.706 make_images 4110 14.4 0.879 0.916 5.125 5.608 qs_ot_get_p 110 10.4 0.001 0.001 5.318 5.343 dbcsr_mm_accdrv_process 11614 15.7 3.193 3.629 5.000 5.259 cp_fm_cholesky_invert 11 10.9 5.147 5.152 5.147 5.152 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.649 5.100 apply_single 110 13.6 0.000 0.000 4.649 5.099 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.581 5.054 pw_transfer 1331 11.6 0.076 0.076 4.977 4.989 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.859 4.869 ot_diis_step 99 11.5 0.015 0.016 4.504 4.504 fft_wrap_pw1pw2_140 451 13.1 1.343 1.346 4.250 4.264 multiply_cannon_sync_h2d 8220 15.4 3.944 3.950 3.944 3.950 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.855 3.862 grid_integrate_task_list 110 12.3 3.661 3.714 3.661 3.714 density_rs2pw 110 9.6 0.004 0.004 3.669 3.709 hybrid_alltoall_any 4261 16.3 0.257 0.556 2.951 3.702 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.669 3.670 make_images_data 4110 15.4 0.042 0.046 2.957 3.565 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.420 3.420 wfi_extrapolate 11 7.9 0.001 0.001 3.310 3.311 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.784 3.238 calculate_dm_sparse 110 9.5 0.001 0.001 3.122 3.136 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.866 2.874 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.841 2.842 cp_fm_diag_elpa_base 48 14.0 2.305 2.501 2.840 2.840 fft3d_ps 1111 14.6 1.295 1.299 2.779 2.788 grid_collocate_task_list 110 9.6 2.629 2.658 2.629 2.658 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.374 2.386 potential_pw2rs 110 12.3 0.022 0.022 2.375 2.380 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.304 2.316 calculate_first_density_matrix 1 7.0 0.000 0.000 2.278 2.279 rs_pw_transfer 902 11.9 0.011 0.011 2.235 2.269 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.186 2.247 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.089 2.194 mp_alltoall_d11v 2046 13.8 1.875 1.959 1.875 1.959 cp_fm_cholesky_decompose 22 10.9 1.938 1.955 1.938 1.955 qs_create_task_list 11 7.9 0.001 0.001 1.891 1.940 generate_qs_task_list 11 8.9 0.732 0.784 1.890 1.939 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.926 1.930 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.725 1.753 jit_kernel_multiply 10 15.4 1.609 1.733 1.609 1.733 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.477000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1210.909091, yerr=55.821883 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+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 6755939872 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 628.396032E+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 3175955098256 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 3314384. 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 0.011 0.030 206.245 206.247 qs_mol_dyn_low 1 2.0 0.003 0.003 205.849 205.862 qs_forces 11 3.9 0.004 0.005 205.764 205.766 qs_energies 11 4.9 0.001 0.001 200.191 200.204 scf_env_do_scf 11 5.9 0.001 0.002 183.831 183.835 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 163.439 163.442 dbcsr_multiply_generic 2507 12.6 0.173 0.176 124.461 125.626 qs_scf_new_mos 117 7.6 0.001 0.001 123.539 123.800 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.539 123.799 velocity_verlet 10 3.0 0.001 0.003 123.246 123.247 ot_scf_mini 117 9.6 0.003 0.003 116.946 117.198 multiply_cannon 2507 13.6 0.242 0.250 101.090 104.327 multiply_cannon_loop 2507 14.6 2.046 2.084 98.997 102.047 ot_mini 117 10.6 0.001 0.001 65.635 65.869 multiply_cannon_multrec 60168 15.6 33.647 36.171 41.686 43.977 qs_ot_get_derivative 117 11.6 0.001 0.001 40.596 40.842 rebuild_ks_matrix 128 8.3 0.001 0.001 33.743 34.287 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 33.742 34.287 mp_waitall_1 267128 16.5 28.261 31.863 28.261 31.863 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.302 30.790 multiply_cannon_sync_h2d 60168 15.6 27.596 30.246 27.596 30.246 qs_ot_get_p 128 10.4 0.001 0.001 29.279 29.626 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.563 25.453 apply_single 128 13.6 0.001 0.001 24.563 25.453 ot_diis_step 117 11.6 0.007 0.008 24.794 24.795 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.771 22.836 init_scf_loop 11 6.9 0.000 0.001 20.319 20.320 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.242 20.243 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.442 19.608 multiply_cannon_metrocomm3 60168 15.6 0.116 0.120 15.880 18.835 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.336 17.365 cp_fm_diag_elpa_base 83 14.4 17.269 17.299 17.332 17.362 prepare_preconditioner 11 7.9 0.000 0.000 15.700 15.740 make_preconditioner 11 8.9 0.000 0.000 15.700 15.740 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.946 15.108 make_m2s 5014 13.6 0.104 0.112 13.801 14.301 sum_up_and_integrate 128 10.3 0.090 0.109 14.111 14.136 make_images 5014 14.6 0.405 0.422 13.626 14.134 integrate_v_rspace 128 11.3 0.004 0.005 14.020 14.048 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.533 13.700 calculate_rho_elec 128 8.7 0.046 0.065 13.532 13.699 init_scf_run 11 5.9 0.000 0.001 12.212 12.213 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.212 12.212 density_rs2pw 128 9.7 0.006 0.007 6.930 10.044 mp_sum_l 7870 13.0 8.308 9.545 8.308 9.545 wfi_extrapolate 11 7.9 0.001 0.001 9.019 9.019 cp_fm_cholesky_invert 11 10.9 8.982 8.990 8.982 8.990 rs_pw_transfer 1046 11.9 0.019 0.036 5.581 8.705 calculate_dm_sparse 128 9.5 0.001 0.001 8.396 8.489 multiply_cannon_metrocomm1 60168 15.6 0.085 0.090 5.922 8.330 dbcsr_mm_accdrv_process 124484 16.2 3.060 3.177 7.605 8.118 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.820 7.959 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.865 7.958 pw_transfer 1547 11.6 0.076 0.089 7.687 7.861 make_images_data 5014 15.6 0.068 0.075 6.828 7.820 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.482 7.656 grid_integrate_task_list 128 12.3 7.021 7.536 7.021 7.536 hybrid_alltoall_any 5200 16.5 0.294 2.240 5.991 7.376 fft_wrap_pw1pw2_140 523 13.2 1.282 1.328 6.600 6.776 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.620 6.632 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.803 5.892 grid_collocate_task_list 128 9.7 4.555 5.778 4.555 5.778 mp_waitany 16020 13.9 2.635 5.735 2.635 5.735 mp_alltoall_d11v 2415 14.1 4.208 5.564 4.208 5.564 fft3d_ps 1291 14.7 2.128 2.780 5.236 5.554 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.298 2.102 5.236 cp_fm_cholesky_decompose 22 10.9 4.552 4.566 4.552 4.566 potential_pw2rs 128 12.3 0.010 0.011 4.492 4.521 mp_sum_d 4465 12.1 3.428 4.203 3.428 4.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.247000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.000000, yerr=6.252272 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 828.768256E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 58106. MP_Allreduce 11023 966. MP_Sync 87 MP_Alltoall 1969 5316289. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.061 188.538 188.538 qs_mol_dyn_low 1 2.0 0.003 0.006 188.142 188.157 qs_forces 11 3.9 0.005 0.007 188.042 188.043 qs_energies 11 4.9 0.001 0.001 181.252 181.263 scf_env_do_scf 11 5.9 0.001 0.001 164.938 164.948 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 132.689 132.691 velocity_verlet 10 3.0 0.001 0.001 118.594 118.595 dbcsr_multiply_generic 2507 12.6 0.186 0.191 96.917 98.135 qs_scf_new_mos 117 7.6 0.001 0.001 92.850 93.357 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.850 93.356 ot_scf_mini 117 9.6 0.004 0.005 88.048 88.656 multiply_cannon 2507 13.6 0.478 0.527 77.042 81.791 multiply_cannon_loop 2507 14.6 1.245 1.279 73.830 76.487 ot_mini 117 10.6 0.001 0.002 49.669 50.230 mp_waitall_1 214728 16.6 24.719 39.574 24.719 39.574 multiply_cannon_multrec 30084 15.6 21.790 25.358 31.342 35.093 rebuild_ks_matrix 128 8.3 0.001 0.001 33.150 33.641 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 33.149 33.640 init_scf_loop 11 6.9 0.000 0.000 32.162 32.163 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.825 30.266 multiply_cannon_metrocomm3 30084 15.6 0.091 0.097 16.035 29.219 qs_ot_get_derivative 117 11.6 0.001 0.002 27.510 28.118 prepare_preconditioner 11 7.9 0.000 0.000 27.793 27.883 make_preconditioner 11 8.9 0.000 0.000 27.793 27.883 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.499 27.061 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 22.186 23.268 apply_single 128 13.6 0.001 0.001 22.186 23.267 ot_diis_step 117 11.6 0.015 0.020 21.980 21.984 multiply_cannon_sync_h2d 30084 15.6 18.930 21.167 18.930 21.167 qs_ot_get_p 128 10.4 0.001 0.001 20.242 20.855 cp_fm_cholesky_invert 11 10.9 16.275 16.288 16.275 16.288 make_m2s 5014 13.6 0.093 0.100 14.218 15.777 qs_ot_p2m_diag 83 11.4 0.187 0.215 15.564 15.596 make_images 5014 14.6 1.156 1.341 14.013 15.574 sum_up_and_integrate 128 10.3 0.117 0.136 14.613 14.648 integrate_v_rspace 128 11.3 0.004 0.005 14.496 14.536 cp_dbcsr_syevd 83 12.4 0.006 0.006 14.434 14.435 qs_rho_update_rho_low 128 7.7 0.001 0.002 13.953 13.980 calculate_rho_elec 128 8.7 0.089 0.106 13.952 13.979 init_scf_run 11 5.9 0.000 0.001 11.523 11.525 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.523 11.524 cp_fm_diag_elpa 83 13.4 0.001 0.001 11.338 11.366 cp_fm_diag_elpa_base 83 14.4 11.084 11.171 11.333 11.355 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.794 11.220 multiply_cannon_metrocomm4 27577 15.6 0.100 0.114 3.829 10.664 make_images_data 5014 15.6 0.065 0.073 8.711 10.651 mp_irecv_dv 69486 16.3 3.632 10.282 3.632 10.282 hybrid_alltoall_any 5200 16.5 0.346 1.510 7.472 9.979 density_rs2pw 128 9.7 0.006 0.007 7.337 9.659 dbcsr_mm_accdrv_process 62242 16.2 4.496 5.149 9.012 9.603 pw_transfer 1547 11.6 0.087 0.102 8.732 8.787 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.506 8.560 wfi_extrapolate 11 7.9 0.001 0.001 8.355 8.355 rs_pw_transfer 1046 11.9 0.015 0.017 5.599 7.944 grid_integrate_task_list 128 12.3 7.160 7.624 7.160 7.624 fft_wrap_pw1pw2_140 523 13.2 1.345 1.370 7.552 7.619 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.160 6.925 cp_fm_cholesky_decompose 22 10.9 6.676 6.754 6.676 6.754 calculate_dm_sparse 128 9.5 0.001 0.001 6.453 6.601 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.110 6.120 fft3d_ps 1291 14.7 2.813 2.994 5.795 5.856 grid_collocate_task_list 128 9.7 4.703 5.856 4.703 5.856 mp_sum_l 7870 13.0 3.902 5.783 3.902 5.783 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.328 5.387 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.245 5.382 mp_allgather_i34 2507 14.6 1.786 4.973 1.786 4.973 potential_pw2rs 128 12.3 0.015 0.018 4.895 4.914 mp_waitany 11748 13.9 2.464 4.840 2.464 4.840 mp_alltoall_d11v 2415 14.1 4.046 4.829 4.046 4.829 rs_pw_transfer_RS2PW_140 139 11.5 0.354 0.377 2.062 4.390 mp_sum_d 4474 12.1 2.672 4.073 2.672 4.073 dbcsr_complete_redistribute 395 12.7 0.782 0.855 3.091 3.936 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.538000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.363636, yerr=1.493789 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 940.544000E+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 4010 58100. MP_Allreduce 11022 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 0.027 0.062 174.644 174.645 qs_mol_dyn_low 1 2.0 0.003 0.004 174.170 174.184 qs_forces 11 3.9 0.006 0.016 174.062 174.065 qs_energies 11 4.9 0.002 0.008 167.450 167.460 scf_env_do_scf 11 5.9 0.001 0.002 151.958 151.959 scf_env_do_scf_inner_loop 117 6.6 0.004 0.012 117.440 117.441 velocity_verlet 10 3.0 0.001 0.002 112.126 112.128 dbcsr_multiply_generic 2507 12.6 0.177 0.183 81.201 82.397 qs_scf_new_mos 117 7.6 0.001 0.001 79.320 79.641 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.319 79.640 ot_scf_mini 117 9.6 0.004 0.004 75.168 75.574 multiply_cannon 2507 13.6 0.516 0.539 61.419 65.603 multiply_cannon_loop 2507 14.6 0.853 0.876 58.268 61.015 ot_mini 117 10.6 0.001 0.001 42.260 42.655 mp_waitall_1 170520 16.6 24.585 34.453 24.585 34.453 init_scf_loop 11 6.9 0.001 0.004 34.421 34.422 rebuild_ks_matrix 128 8.3 0.001 0.001 30.722 31.194 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 30.722 31.194 prepare_preconditioner 11 7.9 0.000 0.000 30.397 30.444 make_preconditioner 11 8.9 0.001 0.006 30.397 30.444 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.087 29.450 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.670 28.103 multiply_cannon_multrec 20056 15.6 13.683 16.242 22.295 24.751 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 14.747 24.629 qs_ot_get_derivative 117 11.6 0.002 0.002 22.608 23.011 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.729 20.656 apply_single 128 13.6 0.001 0.001 19.729 20.656 ot_diis_step 117 11.6 0.018 0.018 19.557 19.558 qs_ot_get_p 128 10.4 0.001 0.005 18.346 18.805 multiply_cannon_sync_h2d 20056 15.6 14.323 16.206 14.323 16.206 make_m2s 5014 13.6 0.083 0.086 14.803 15.885 make_images 5014 14.6 1.168 1.262 14.574 15.648 sum_up_and_integrate 128 10.3 0.133 0.146 14.525 14.552 integrate_v_rspace 128 11.3 0.004 0.005 14.392 14.419 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.238 14.273 calculate_rho_elec 128 8.7 0.132 0.148 14.237 14.272 cp_fm_cholesky_invert 11 10.9 14.087 14.096 14.087 14.096 qs_ot_p2m_diag 83 11.4 0.266 0.272 14.088 14.095 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.102 13.103 make_images_data 5014 15.6 0.061 0.071 9.218 10.701 init_scf_run 11 5.9 0.000 0.001 10.434 10.434 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.433 10.434 cp_fm_diag_elpa 83 13.4 0.000 0.001 9.963 9.980 cp_fm_diag_elpa_base 83 14.4 9.557 9.705 9.960 9.976 hybrid_alltoall_any 5200 16.5 0.435 1.967 7.948 9.939 qs_ot_get_derivative_diag 77 12.4 0.002 0.004 8.855 9.153 density_rs2pw 128 9.7 0.007 0.007 7.121 9.101 multiply_cannon_metrocomm4 17549 15.6 0.064 0.075 3.378 9.052 pw_transfer 1547 11.6 0.087 0.105 8.830 8.930 mp_irecv_dv 50230 16.2 3.256 8.816 3.256 8.816 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.605 8.710 dbcsr_mm_accdrv_process 41502 16.2 4.430 5.232 8.052 8.162 grid_integrate_task_list 128 12.3 7.280 7.798 7.280 7.798 fft_wrap_pw1pw2_140 523 13.2 1.426 1.452 7.651 7.769 wfi_extrapolate 11 7.9 0.001 0.001 7.417 7.417 cp_fm_upper_to_full 105 14.8 5.779 7.258 5.779 7.258 cp_fm_cholesky_decompose 22 10.9 7.184 7.206 7.184 7.206 rs_pw_transfer 1046 11.9 0.014 0.016 5.060 7.076 dbcsr_complete_redistribute 395 12.7 1.175 1.204 4.508 6.222 calculate_dm_sparse 128 9.5 0.001 0.001 5.747 5.847 grid_collocate_task_list 128 9.7 4.900 5.806 4.900 5.806 fft3d_ps 1291 14.7 2.739 2.971 5.707 5.789 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.395 5.401 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.530 5.198 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.362 5.076 mp_alltoall_d11v 2415 14.1 4.271 4.909 4.271 4.909 mp_allgather_i34 2507 14.6 1.664 4.760 1.664 4.760 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.532 4.643 potential_pw2rs 128 12.3 0.021 0.024 4.628 4.639 mp_sum_l 7870 13.0 3.162 4.529 3.162 4.529 mp_waitany 11748 13.9 2.325 4.322 2.325 4.322 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.987 4.014 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.289 3.963 rs_pw_transfer_RS2PW_140 139 11.5 0.334 0.357 1.926 3.918 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 3.766 3.766 mp_alltoall_i22 716 14.1 1.900 3.748 1.900 3.748 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.550 3.589 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=174.645000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=892.636364, yerr=8.657868 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 1.136611E+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 4030 57815. MP_Allreduce 11072 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 0.016 0.030 188.599 188.600 qs_mol_dyn_low 1 2.0 0.003 0.003 188.200 188.213 qs_forces 11 3.9 0.004 0.004 188.087 188.090 qs_energies 11 4.9 0.001 0.001 180.927 180.934 scf_env_do_scf 11 5.9 0.001 0.001 164.225 164.232 velocity_verlet 10 3.0 0.001 0.002 125.672 125.674 scf_env_do_scf_inner_loop 118 6.6 0.004 0.008 118.059 118.061 dbcsr_multiply_generic 2527 12.6 0.186 0.193 80.238 80.811 qs_scf_new_mos 118 7.6 0.001 0.001 79.840 80.158 qs_scf_loop_do_ot 118 8.6 0.001 0.001 79.839 80.157 ot_scf_mini 118 9.6 0.003 0.003 75.223 75.521 multiply_cannon 2527 13.6 0.567 0.596 55.435 57.942 multiply_cannon_loop 2527 14.6 1.184 1.215 51.231 52.654 init_scf_loop 11 6.9 0.000 0.000 46.046 46.052 ot_mini 118 10.6 0.001 0.001 42.656 42.945 prepare_preconditioner 11 7.9 0.000 0.000 41.933 41.958 make_preconditioner 11 8.9 0.000 0.000 41.933 41.958 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.602 40.599 multiply_cannon_multrec 30324 15.6 14.360 19.644 26.302 31.050 rebuild_ks_matrix 129 8.3 0.001 0.001 30.205 30.444 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 30.204 30.444 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.253 27.470 mp_waitall_1 149060 16.7 17.270 26.704 17.270 26.704 qs_ot_get_derivative 118 11.6 0.002 0.002 22.848 23.149 make_m2s 5054 13.6 0.098 0.104 20.452 21.473 make_images 5054 14.6 1.977 2.286 20.152 21.178 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.221 19.820 apply_single 129 13.6 0.001 0.001 19.221 19.820 ot_diis_step 118 11.6 0.017 0.018 19.667 19.669 qs_ot_get_p 129 10.4 0.001 0.001 18.593 18.867 cp_fm_upper_to_full 105 14.8 11.501 16.918 11.501 16.918 cp_fm_cholesky_invert 11 10.9 15.894 15.903 15.894 15.903 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.983 15.026 calculate_rho_elec 129 8.7 0.177 0.194 14.983 15.026 multiply_cannon_metrocomm3 30324 15.6 0.047 0.050 6.317 14.814 sum_up_and_integrate 129 10.3 0.141 0.153 14.767 14.790 integrate_v_rspace 129 11.3 0.004 0.004 14.625 14.653 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.385 14.437 make_images_data 5054 15.6 0.066 0.071 11.133 13.153 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.124 13.126 dbcsr_complete_redistribute 395 12.7 1.519 1.628 8.879 12.639 multiply_cannon_sync_h2d 30324 15.6 11.893 12.545 11.893 12.545 dbcsr_mm_accdrv_process 62756 16.2 7.239 8.387 11.515 11.964 hybrid_alltoall_any 5240 16.5 0.535 2.230 9.779 11.890 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.549 11.303 init_scf_run 11 5.9 0.000 0.001 10.762 10.763 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.761 10.763 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.083 10.096 cp_fm_diag_elpa_base 83 14.4 9.127 9.459 10.076 10.088 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.308 10.005 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.488 9.705 mp_alltoall_i22 718 14.1 5.560 9.285 5.560 9.285 pw_transfer 1559 11.6 0.088 0.103 9.187 9.275 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.958 9.052 density_rs2pw 129 9.7 0.006 0.007 6.988 8.370 fft_wrap_pw1pw2_140 527 13.2 1.582 1.616 7.984 8.087 grid_integrate_task_list 129 12.3 7.596 7.997 7.596 7.997 wfi_extrapolate 11 7.9 0.001 0.001 7.718 7.718 cp_fm_cholesky_decompose 22 10.9 7.443 7.546 7.443 7.546 multiply_cannon_metrocomm4 25270 15.6 0.084 0.095 2.761 7.072 mp_irecv_dv 76685 16.2 2.609 6.798 2.609 6.798 calculate_dm_sparse 129 9.5 0.001 0.001 6.288 6.380 rs_pw_transfer 1054 12.0 0.014 0.016 4.651 6.113 fft3d_ps 1301 14.7 2.862 2.958 5.843 5.904 grid_collocate_task_list 129 9.7 5.117 5.854 5.117 5.854 mp_alltoall_d11v 2423 14.1 5.263 5.771 5.263 5.771 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.454 5.517 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.493 4.577 potential_pw2rs 129 12.3 0.024 0.024 4.519 4.533 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.454 4.455 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.356 4.439 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.298 4.365 mp_allgather_i34 2527 14.6 2.288 3.907 2.288 3.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.600000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1067.818182, yerr=21.995116 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/19/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 5.910792E+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 1978768 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.509282E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243264 MPI messages size (bytes): total size 1.342058E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.516877E+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 115488 60548972544 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9025 51. MP_Alltoall 9734 793691. MP_ISend 40500 2096701. MP_IRecv 40500 2095807. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848034. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.050 173.799 173.800 qs_mol_dyn_low 1 2.0 0.003 0.003 173.393 173.407 qs_forces 11 3.9 0.004 0.005 173.286 173.290 qs_energies 11 4.9 0.001 0.001 165.715 165.725 scf_env_do_scf 11 5.9 0.003 0.007 148.444 148.447 velocity_verlet 10 3.0 0.001 0.002 114.334 114.338 scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 112.870 112.871 dbcsr_multiply_generic 2534 12.6 0.180 0.190 74.526 75.027 qs_scf_new_mos 118 7.6 0.001 0.001 74.104 74.201 qs_scf_loop_do_ot 118 8.6 0.001 0.001 74.103 74.200 ot_scf_mini 118 9.6 0.003 0.004 69.617 69.669 multiply_cannon 2534 13.6 0.593 0.638 54.598 59.093 multiply_cannon_loop 2534 14.6 0.446 0.455 49.996 50.847 ot_mini 118 10.6 0.001 0.001 39.715 39.757 init_scf_loop 11 6.9 0.000 0.000 35.426 35.430 mp_waitall_1 127116 16.7 25.889 33.003 25.889 33.003 prepare_preconditioner 11 7.9 0.000 0.000 31.499 31.521 make_preconditioner 11 8.9 0.000 0.000 31.499 31.521 rebuild_ks_matrix 129 8.3 0.001 0.001 30.036 30.116 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 30.036 30.115 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.451 29.701 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.307 27.377 multiply_cannon_multrec 10136 15.6 10.494 14.314 17.883 20.755 ot_diis_step 118 11.6 0.020 0.021 20.144 20.145 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.650 20.029 apply_single 129 13.6 0.001 0.001 19.650 20.028 qs_ot_get_derivative 118 11.6 0.002 0.002 19.501 19.549 multiply_cannon_metrocomm3 10136 15.6 0.023 0.025 12.294 19.535 make_m2s 5068 13.6 0.070 0.073 16.403 18.743 make_images 5068 14.6 2.328 2.771 16.095 18.435 cp_fm_cholesky_invert 11 10.9 18.044 18.050 18.044 18.050 qs_ot_get_p 129 10.4 0.001 0.001 16.901 16.970 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.337 15.395 calculate_rho_elec 129 8.7 0.261 0.272 15.337 15.395 sum_up_and_integrate 129 10.3 0.183 0.193 15.013 15.068 integrate_v_rspace 129 11.3 0.004 0.005 14.830 14.894 qs_ot_p2m_diag 84 11.4 0.502 0.507 13.234 13.248 make_images_data 5068 15.6 0.054 0.062 10.032 12.636 multiply_cannon_sync_h2d 10136 15.6 11.754 12.390 11.754 12.390 hybrid_alltoall_any 5255 16.5 0.851 3.834 9.860 12.286 cp_dbcsr_syevd 84 12.4 0.005 0.006 12.103 12.104 init_scf_run 11 5.9 0.000 0.001 10.446 10.446 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.446 10.446 pw_transfer 1559 11.6 0.088 0.097 9.471 9.497 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.244 9.277 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.088 9.101 cp_fm_diag_elpa_base 84 14.4 8.827 8.915 9.075 9.087 grid_integrate_task_list 129 12.3 7.802 8.241 7.802 8.241 fft_wrap_pw1pw2_140 527 13.2 1.939 1.974 8.199 8.229 cp_fm_cholesky_decompose 22 10.9 7.850 7.976 7.850 7.976 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 7.857 7.899 density_rs2pw 129 9.7 0.006 0.006 6.850 7.726 dbcsr_mm_accdrv_process 20954 16.1 2.651 3.498 7.012 7.655 multiply_cannon_metrocomm1 10136 15.6 0.029 0.030 4.370 7.444 wfi_extrapolate 11 7.9 0.001 0.001 7.392 7.392 mp_allgather_i34 2534 14.6 2.796 7.280 2.796 7.280 calculate_dm_sparse 129 9.5 0.001 0.001 6.162 6.238 grid_collocate_task_list 129 9.7 5.436 6.096 5.436 6.096 mp_alltoall_d11v 2429 14.1 4.841 5.758 4.841 5.758 fft3d_ps 1301 14.7 2.779 2.847 5.676 5.723 dbcsr_complete_redistribute 397 12.7 2.140 2.182 4.991 5.408 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.310 5.311 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.192 5.200 rs_pw_transfer 1054 12.0 0.014 0.017 4.086 4.994 potential_pw2rs 129 12.3 0.027 0.028 4.391 4.403 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.132 4.147 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.573 3.889 multiply_cannon_metrocomm4 7602 15.6 0.024 0.028 1.853 3.757 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.701 3.729 mp_irecv_dv 29142 15.9 1.818 3.692 1.818 3.692 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.642 3.652 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.265 3.576 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.471 3.559 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.800000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1403.545455, yerr=43.271581 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1399803918336 0.0% 0.0% 100.0% flops 32 x 32 x 32 1906965479424 0.0% 0.0% 100.0% flops 22 x 9 x 32 1943685697536 0.0% 0.0% 100.0% flops 9 x 22 x 32 1949312876544 0.0% 0.0% 100.0% flops 22 x 22 x 32 2694948675584 0.0% 0.0% 100.0% flops 32 x 32 x 9 4338990710784 0.0% 0.0% 100.0% flops 32 x 32 x 22 5303210868736 0.0% 0.0% 100.0% flops 9 x 32 x 32 5347334946816 0.0% 0.0% 100.0% flops 22 x 32 x 32 6535631601664 0.0% 0.0% 100.0% flops 9 x 32 x 9 11360512217088 0.0% 0.0% 100.0% flops 22 x 32 x 9 14909202468864 0.0% 0.0% 100.0% flops 9 x 32 x 22 14909202468864 0.0% 0.0% 100.0% flops 22 x 32 x 22 19481731219456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.080533E+12 0.0% 0.0% 100.0% flops max/rank 11.516853E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6655091424 0.0% 0.0% 100.0% number of processed stacks 1931936 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.8 marketing flops 142.438295E+12 ------------------------------------------------------------------------------- # multiplications 2464 max memory usage/rank 3.147444E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 98560 MPI messages size (bytes): total size 1.118682E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.350261E+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 44368 34435235840 4194304 < size <= 16777216 43616 373376942080 16777216 < size 9960 710866973136 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4032 58715. MP_Allreduce 11077 1513. MP_Sync 87 MP_Alltoall 1688 36934176. MP_SendRecv 1764 218624. MP_ISendRecv 1764 218624. MP_Wait 9654 MP_ISend 6312 1080635. MP_IRecv 6312 1080635. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.040 293.979 293.980 qs_mol_dyn_low 1 2.0 0.003 0.003 293.448 293.460 qs_forces 11 3.9 0.005 0.005 293.355 293.359 qs_energies 11 4.9 0.001 0.001 284.025 284.041 scf_env_do_scf 11 5.9 0.001 0.001 261.820 261.831 velocity_verlet 10 3.0 0.001 0.001 211.322 211.330 scf_env_do_scf_inner_loop 115 6.6 0.003 0.008 137.363 137.365 init_scf_loop 11 6.9 0.000 0.000 124.206 124.208 prepare_preconditioner 11 7.9 0.000 0.000 119.156 119.185 make_preconditioner 11 8.9 0.000 0.000 119.156 119.185 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.139 116.350 qs_scf_new_mos 115 7.6 0.001 0.001 87.869 88.026 qs_scf_loop_do_ot 115 8.6 0.001 0.001 87.868 88.025 ot_scf_mini 115 9.6 0.003 0.004 83.188 83.233 dbcsr_multiply_generic 2464 12.5 0.207 0.218 81.456 81.987 cp_fm_upper_to_full 105 14.8 53.179 76.242 53.179 76.242 multiply_cannon 2464 13.5 0.704 0.741 57.657 58.161 multiply_cannon_loop 2464 14.5 0.460 0.469 54.102 55.406 ot_mini 115 10.6 0.001 0.001 43.223 43.263 dbcsr_complete_redistribute 395 12.7 3.997 4.041 29.571 42.582 copy_fm_to_dbcsr 209 11.7 0.002 0.002 26.249 39.264 rebuild_ks_matrix 126 8.3 0.001 0.001 37.535 37.577 qs_ks_build_kohn_sham_matrix 126 9.3 0.017 0.017 37.534 37.576 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.970 36.821 mp_alltoall_i22 712 14.1 21.803 34.952 21.803 34.952 qs_ks_update_qs_env 126 7.6 0.001 0.001 34.566 34.609 cp_fm_cholesky_invert 11 10.9 33.062 33.068 33.062 33.068 mp_waitall_1 101902 16.8 27.558 31.194 27.558 31.194 qs_ot_get_p 126 10.4 0.001 0.001 24.788 24.814 qs_ot_get_derivative 115 11.6 0.002 0.002 23.480 23.519 qs_ot_p2m_diag 83 11.4 0.879 0.884 20.958 20.988 make_m2s 4928 13.5 0.077 0.080 19.313 20.177 qs_rho_update_rho_low 126 7.7 0.001 0.001 19.971 20.000 calculate_rho_elec 126 8.7 0.475 0.475 19.970 20.000 multiply_cannon_metrocomm3 9856 15.5 0.023 0.024 18.583 19.774 ot_diis_step 115 11.6 0.022 0.022 19.714 19.715 make_images 4928 14.5 3.704 3.847 18.844 19.711 sum_up_and_integrate 126 10.3 0.316 0.318 19.188 19.262 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.250 19.251 apply_preconditioner_dbcsr 126 12.6 0.000 0.000 18.982 19.217 apply_single 126 13.6 0.001 0.001 18.982 19.216 integrate_v_rspace 126 11.3 0.004 0.004 18.871 18.946 multiply_cannon_multrec 9856 15.5 10.340 12.066 17.606 17.701 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.117 16.118 cp_fm_diag_elpa_base 83 14.4 11.678 13.312 16.114 16.114 multiply_cannon_sync_h2d 9856 15.5 15.403 15.415 15.403 15.415 init_scf_run 11 5.9 0.000 0.001 12.184 12.184 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.184 12.184 make_images_data 4928 15.5 0.061 0.065 10.234 11.847 hybrid_alltoall_any 5114 16.4 1.281 2.985 10.348 11.823 pw_transfer 1523 11.6 0.093 0.093 11.064 11.070 fft_wrap_pw1pw2 1271 12.7 0.011 0.011 10.830 10.838 fft_wrap_pw1pw2_140 515 13.2 3.019 3.043 9.643 9.651 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.274 9.310 wfi_extrapolate 11 7.9 0.001 0.001 9.066 9.067 mp_alltoall_d11v 2399 14.1 8.092 9.061 8.092 9.061 dbcsr_mm_accdrv_process 20422 16.0 3.768 5.625 7.031 8.823 cp_fm_cholesky_decompose 22 10.9 8.723 8.749 8.723 8.749 grid_integrate_task_list 126 12.3 8.457 8.596 8.457 8.596 qs_energies_init_hamiltonians 11 5.9 0.002 0.005 8.018 8.020 density_rs2pw 126 9.7 0.005 0.006 7.735 7.857 calculate_dm_sparse 126 9.5 0.001 0.001 6.520 6.658 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.259 6.386 grid_collocate_task_list 126 9.7 6.264 6.281 6.264 6.281 rs_scatter_matrices 137 9.7 3.632 4.462 5.940 6.158 copy_dbcsr_to_fm 186 11.8 0.004 0.004 5.991 6.059 fft3d_ps 1271 14.7 2.801 2.808 5.983 5.997 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=293.980000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2854.727273, yerr=158.875074 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 1.255633E+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 33026245. 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 0.037 84.800 84.802 qs_energies 1 2.0 0.000 0.001 84.362 84.369 ls_scf 1 3.0 0.000 0.000 83.425 83.432 dbcsr_multiply_generic 111 6.7 0.016 0.017 72.530 72.713 multiply_cannon 111 7.7 0.018 0.021 55.847 57.120 multiply_cannon_loop 111 8.7 0.210 0.227 52.378 53.840 ls_scf_main 1 4.0 0.000 0.000 52.227 52.239 density_matrix_trs4 2 5.0 0.002 0.003 46.751 46.822 ls_scf_init_scf 1 4.0 0.000 0.000 28.109 28.110 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.030 27.071 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.936 24.960 mp_waitall_1 11031 10.9 22.433 24.704 22.433 24.704 multiply_cannon_multrec 2664 9.7 8.204 8.791 15.525 17.086 multiply_cannon_sync_h2d 2664 9.7 13.521 15.781 13.521 15.781 make_m2s 222 7.7 0.009 0.011 13.034 13.641 make_images 222 8.7 0.102 0.113 13.012 13.621 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.677 11.291 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.468 9.241 make_images_data 222 9.7 0.005 0.006 7.629 8.195 dbcsr_mm_accdrv_process 4760 10.4 0.507 0.627 6.940 7.879 hybrid_alltoall_any 227 10.6 0.220 1.849 6.546 7.851 dbcsr_mm_accdrv_process_sort 4760 11.4 6.234 7.116 6.234 7.116 calculate_norms 4752 9.8 5.508 6.175 5.508 6.175 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.031 5.138 mp_sum_l 807 5.4 3.112 4.262 3.112 4.262 multiply_cannon_metrocomm4 2442 9.7 0.011 0.015 2.069 3.455 mp_irecv_dv 6231 10.9 2.052 3.425 2.052 3.425 make_images_sizes 222 9.7 0.000 0.000 0.710 3.310 mp_alltoall_i44 222 10.7 0.710 3.310 0.710 3.310 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.349 3.259 arnoldi_extremal 4 6.8 0.000 0.000 3.183 3.212 arnoldi_normal_ev 4 7.8 0.001 0.003 3.183 3.212 ls_scf_post 1 4.0 0.000 0.000 3.089 3.096 build_subspace 16 8.4 0.009 0.012 3.092 3.093 ls_scf_store_result 1 5.0 0.000 0.000 2.883 2.936 dbcsr_special_finalize 555 9.7 0.005 0.006 2.333 2.799 dbcsr_merge_single_wm 555 10.7 0.455 0.599 2.323 2.790 make_images_pack 222 9.7 2.213 2.633 2.215 2.635 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.312 2.553 dbcsr_sort_data 658 11.4 2.125 2.520 2.125 2.520 dbcsr_matrix_vector_mult_local 304 10.0 2.072 2.463 2.074 2.465 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.252 2.340 buffer_matrices_ensure_size 222 8.7 1.753 2.041 1.753 2.041 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.768 1.770 rebuild_ks_matrix 3 7.3 0.000 0.000 1.758 1.761 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 1.758 1.761 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.802000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1125.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 2.112340E+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 0.025 0.042 91.586 91.587 qs_energies 1 2.0 0.000 0.000 91.144 91.148 ls_scf 1 3.0 0.000 0.000 89.785 89.789 dbcsr_multiply_generic 111 6.7 0.057 0.078 75.742 76.110 multiply_cannon 111 7.7 0.030 0.044 53.271 57.442 ls_scf_main 1 4.0 0.000 0.000 55.164 55.172 multiply_cannon_loop 111 8.7 0.117 0.125 50.038 53.860 density_matrix_trs4 2 5.0 0.002 0.003 49.444 49.639 ls_scf_init_scf 1 4.0 0.000 0.000 31.129 31.130 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.943 30.047 mp_waitall_1 9105 10.9 21.178 29.677 21.178 29.677 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.399 27.411 multiply_cannon_multrec 1332 9.7 13.159 16.139 22.406 26.458 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.739 20.884 make_m2s 222 7.7 0.008 0.008 15.453 16.041 make_images 222 8.7 1.580 1.983 15.423 16.013 dbcsr_mm_accdrv_process 4041 10.4 0.283 0.453 8.843 10.423 dbcsr_mm_accdrv_process_sort 4041 11.4 8.438 9.970 8.438 9.970 make_images_data 222 9.7 0.004 0.005 8.885 9.848 hybrid_alltoall_any 227 10.6 0.524 2.492 8.305 9.288 mp_sum_l 807 5.4 5.662 9.109 5.662 9.109 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.253 7.710 mp_irecv_dv 3311 11.0 3.233 7.655 3.233 7.655 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.437 7.184 calculate_norms 2376 9.8 6.014 6.701 6.014 6.701 multiply_cannon_sync_h2d 1332 9.7 4.828 6.082 4.828 6.082 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.059 5.282 arnoldi_extremal 4 6.8 0.000 0.000 4.639 4.667 arnoldi_normal_ev 4 7.8 0.028 0.036 4.638 4.667 build_subspace 16 8.4 0.014 0.021 4.367 4.370 ls_scf_post 1 4.0 0.000 0.000 3.493 3.498 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.112 3.339 ls_scf_store_result 1 5.0 0.000 0.000 3.249 3.315 dbcsr_matrix_vector_mult_local 304 10.0 2.725 3.205 2.727 3.207 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.195 3.106 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.589 2.686 make_images_pack 222 9.7 2.026 2.438 2.029 2.440 mp_allgather_i34 111 8.7 0.925 2.402 0.925 2.402 dbcsr_sort_data 436 11.2 1.827 2.068 1.827 2.068 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.868 1.870 rebuild_ks_matrix 3 7.3 0.000 0.000 1.855 1.857 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.855 1.857 dbcsr_data_new 4174 10.1 1.615 1.856 1.615 1.856 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.587000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1739.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 2.791834E+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 0.032 0.054 93.732 93.734 qs_energies 1 2.0 0.000 0.001 93.107 93.122 ls_scf 1 3.0 0.000 0.001 91.695 91.710 dbcsr_multiply_generic 111 6.7 0.017 0.018 76.318 76.682 ls_scf_main 1 4.0 0.000 0.002 57.138 57.143 multiply_cannon 111 7.7 0.045 0.159 52.713 56.563 multiply_cannon_loop 111 8.7 0.100 0.106 49.121 53.215 density_matrix_trs4 2 5.0 0.002 0.004 51.145 51.298 mp_waitall_1 7281 11.0 23.449 33.672 23.449 33.672 ls_scf_init_scf 1 4.0 0.000 0.002 30.965 30.967 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.778 29.862 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.260 27.272 multiply_cannon_multrec 888 9.7 12.787 15.199 21.337 24.328 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.749 22.968 make_m2s 222 7.7 0.007 0.008 16.904 18.116 make_images 222 8.7 1.984 2.323 16.866 18.078 make_images_data 222 9.7 0.004 0.005 9.656 10.732 hybrid_alltoall_any 227 10.6 0.624 2.864 9.337 10.700 dbcsr_mm_accdrv_process 3754 10.4 0.240 0.415 8.090 9.321 dbcsr_mm_accdrv_process_sort 3754 11.4 7.720 8.906 7.720 8.906 mp_sum_l 807 5.4 5.126 8.744 5.126 8.744 multiply_cannon_sync_h2d 888 9.7 6.029 7.541 6.029 7.541 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.671 6.985 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.444 6.866 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.959 6.844 mp_irecv_dv 2335 11.1 2.428 6.827 2.428 6.827 apply_matrix_preconditioner 6 5.3 0.008 0.013 4.966 5.160 arnoldi_extremal 4 6.8 0.000 0.000 4.981 4.999 arnoldi_normal_ev 4 7.8 0.001 0.005 4.980 4.999 build_subspace 16 8.4 0.014 0.020 4.683 4.690 calculate_norms 1584 9.8 4.263 4.626 4.263 4.626 mp_allgather_i34 111 8.7 1.422 3.817 1.422 3.817 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.384 3.705 ls_scf_post 1 4.0 0.000 0.001 3.592 3.610 dbcsr_matrix_vector_mult_local 304 10.0 2.990 3.550 2.992 3.552 ls_scf_store_result 1 5.0 0.000 0.000 3.313 3.414 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.870 3.014 make_images_pack 222 9.7 1.850 2.127 1.853 2.129 dbcsr_sort_data 325 11.1 1.909 2.120 1.909 2.120 dbcsr_data_release 9322 10.9 1.309 2.034 1.309 2.034 make_images_sizes 222 9.7 0.000 0.000 0.861 2.026 mp_alltoall_i44 222 10.7 0.861 2.025 0.861 2.025 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.912 1.915 dbcsr_finalize 304 7.8 0.027 0.033 1.633 1.910 rebuild_ks_matrix 3 7.3 0.000 0.000 1.894 1.897 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.894 1.897 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.734000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2205.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 3.301777E+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 0.031 0.057 97.209 97.209 qs_energies 1 2.0 0.000 0.000 96.618 96.623 ls_scf 1 3.0 0.000 0.000 94.966 94.972 dbcsr_multiply_generic 111 6.7 0.018 0.020 78.862 79.110 ls_scf_main 1 4.0 0.000 0.000 58.998 58.999 multiply_cannon 111 7.7 0.065 0.111 51.887 56.492 density_matrix_trs4 2 5.0 0.002 0.003 52.868 53.021 multiply_cannon_loop 111 8.7 0.115 0.126 46.887 50.014 ls_scf_init_scf 1 4.0 0.000 0.000 32.729 32.731 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.529 31.599 mp_waitall_1 6369 11.0 22.846 29.144 22.846 29.144 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.980 28.996 multiply_cannon_multrec 1332 9.7 14.254 16.951 22.175 24.784 make_m2s 222 7.7 0.008 0.009 21.166 22.594 make_images 222 8.7 3.159 3.616 21.115 22.545 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.251 17.814 make_images_data 222 9.7 0.004 0.005 11.749 13.303 hybrid_alltoall_any 227 10.6 0.800 3.745 11.177 12.888 dbcsr_mm_accdrv_process 3641 10.4 0.229 0.408 7.554 9.072 dbcsr_mm_accdrv_process_sort 3641 11.4 7.179 8.652 7.179 8.652 mp_sum_l 807 5.4 4.238 7.980 4.238 7.980 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.257 6.369 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.078 6.106 multiply_cannon_sync_h2d 1332 9.7 5.477 6.061 5.477 6.061 mp_irecv_dv 3229 10.9 2.055 6.025 2.055 6.025 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.684 5.719 arnoldi_extremal 4 6.8 0.000 0.000 5.113 5.127 arnoldi_normal_ev 4 7.8 0.005 0.011 5.113 5.127 apply_matrix_preconditioner 6 5.3 0.005 0.007 4.639 4.829 build_subspace 16 8.4 0.014 0.021 4.767 4.774 calculate_norms 2376 9.8 4.238 4.599 4.238 4.599 mp_allgather_i34 111 8.7 2.103 4.357 2.103 4.357 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.522 3.812 dbcsr_matrix_vector_mult_local 304 10.0 3.143 3.637 3.145 3.639 dbcsr_sort_data 658 11.4 3.128 3.356 3.128 3.356 ls_scf_post 1 4.0 0.000 0.000 3.239 3.243 dbcsr_special_finalize 555 9.7 0.006 0.007 2.892 3.232 dbcsr_merge_single_wm 555 10.7 0.540 0.659 2.883 3.223 ls_scf_store_result 1 5.0 0.000 0.000 2.961 3.044 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.984 3.035 dbcsr_data_release 10477 10.7 1.575 2.397 1.575 2.397 dbcsr_finalize 304 7.8 0.050 0.062 1.797 2.000 make_images_pack 222 9.7 1.629 1.968 1.632 1.970 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.209000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2704.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 4.689056E+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 0.039 0.061 99.746 99.747 qs_energies 1 2.0 0.000 0.000 98.945 98.950 ls_scf 1 3.0 0.000 0.000 96.999 97.009 dbcsr_multiply_generic 111 6.7 0.019 0.020 78.679 78.913 ls_scf_main 1 4.0 0.000 0.000 62.444 62.445 multiply_cannon 111 7.7 0.078 0.137 55.677 60.421 density_matrix_trs4 2 5.0 0.002 0.003 55.322 55.426 multiply_cannon_loop 111 8.7 0.069 0.076 51.216 53.540 mp_waitall_1 5436 11.0 27.048 32.794 27.048 32.794 ls_scf_init_scf 1 4.0 0.000 0.000 30.926 30.932 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.674 29.708 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.395 27.407 multiply_cannon_multrec 444 9.7 14.179 16.554 21.223 23.706 make_m2s 222 7.7 0.006 0.007 17.970 20.393 make_images 222 8.7 3.733 4.439 17.906 20.332 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.599 16.470 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.024 14.970 make_images_data 222 9.7 0.003 0.004 10.230 12.444 hybrid_alltoall_any 227 10.6 0.824 3.824 10.001 12.430 multiply_cannon_sync_h2d 444 9.7 6.589 8.079 6.589 8.079 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.342 6.751 7.892 dbcsr_mm_accdrv_process_sort 3003 11.4 6.436 7.548 6.436 7.548 mp_allgather_i34 111 8.7 2.679 7.119 2.679 7.119 arnoldi_extremal 4 6.8 0.000 0.000 5.684 5.698 arnoldi_normal_ev 4 7.8 0.002 0.005 5.684 5.698 build_subspace 16 8.4 0.015 0.020 5.294 5.304 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.683 4.902 mp_sum_l 807 5.4 3.076 4.724 3.076 4.724 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.071 4.270 dbcsr_matrix_vector_mult_local 304 10.0 3.608 4.077 3.610 4.079 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.611 3.777 mp_irecv_dv 1241 11.2 1.594 3.731 1.594 3.731 calculate_norms 792 9.8 3.524 3.675 3.524 3.675 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.151 3.658 ls_scf_post 1 4.0 0.000 0.000 3.629 3.632 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.505 3.613 make_images_sizes 222 9.7 0.000 0.000 1.020 3.574 mp_alltoall_i44 222 10.7 1.020 3.574 1.020 3.574 ls_scf_store_result 1 5.0 0.000 0.000 3.424 3.456 dbcsr_finalize 304 7.8 0.062 0.079 2.209 2.294 dbcsr_merge_all 275 8.9 0.476 0.522 2.058 2.131 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.065 2.066 rebuild_ks_matrix 3 7.3 0.000 0.000 2.033 2.034 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.033 2.034 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.747000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3720.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 8.761115E+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 0.076 0.101 108.102 108.104 qs_energies 1 2.0 0.000 0.000 106.725 106.740 ls_scf 1 3.0 0.000 0.000 103.737 103.751 dbcsr_multiply_generic 111 6.7 0.025 0.029 77.627 77.762 ls_scf_main 1 4.0 0.000 0.000 65.939 65.940 density_matrix_trs4 2 5.0 0.002 0.003 56.752 56.811 multiply_cannon 111 7.7 0.140 0.185 49.908 51.838 multiply_cannon_loop 111 8.7 0.068 0.070 46.386 47.370 ls_scf_init_scf 1 4.0 0.000 0.000 34.134 34.135 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.591 32.606 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.766 29.774 mp_waitall_1 4527 11.1 22.004 25.909 22.004 25.909 make_m2s 222 7.7 0.007 0.007 23.927 24.955 make_images 222 8.7 4.595 5.021 23.817 24.842 multiply_cannon_multrec 444 9.7 18.038 18.873 22.659 23.283 hybrid_alltoall_any 227 10.6 1.664 3.618 12.953 15.649 make_images_data 222 9.7 0.004 0.004 13.147 15.610 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.269 10.926 multiply_cannon_sync_h2d 444 9.7 8.848 8.887 8.848 8.887 arnoldi_extremal 4 6.8 0.000 0.000 7.110 7.123 arnoldi_normal_ev 4 7.8 0.003 0.009 7.109 7.123 build_subspace 16 8.4 0.026 0.036 6.562 6.574 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.243 5.384 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.009 5.258 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.148 5.240 dbcsr_matrix_vector_mult_local 304 10.0 4.848 5.123 4.851 5.125 dbcsr_mm_accdrv_process 1814 10.4 0.231 0.309 4.449 4.593 dbcsr_mm_accdrv_process_sort 1814 11.4 4.149 4.295 4.149 4.295 ls_scf_post 1 4.0 0.000 0.000 3.664 3.677 mp_allgather_i34 111 8.7 1.136 3.592 1.136 3.592 make_images_sizes 222 9.7 0.000 0.000 1.418 3.466 mp_alltoall_i44 222 10.7 1.418 3.465 1.418 3.465 ls_scf_store_result 1 5.0 0.000 0.000 3.415 3.424 calculate_norms 792 9.8 3.239 3.272 3.239 3.272 dbcsr_finalize 304 7.8 0.082 0.090 3.090 3.190 dbcsr_merge_all 275 8.9 0.893 0.920 2.874 2.969 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.959 2.959 dbcsr_complete_redistribute 5 7.6 1.442 1.472 2.770 2.895 dbcsr_data_release 12724 10.6 2.331 2.847 2.331 2.847 matrix_ls_to_qs 2 6.0 0.000 0.000 2.423 2.554 dbcsr_sort_data 325 11.1 2.442 2.516 2.442 2.516 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.465 2.467 rebuild_ks_matrix 3 7.3 0.000 0.000 2.398 2.400 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.398 2.400 dbcsr_new_transposed 4 7.5 0.243 0.253 2.296 2.323 dbcsr_frobenius_norm 74 6.6 2.059 2.140 2.204 2.252 dbcsr_add_d 103 6.2 0.000 0.000 2.137 2.212 dbcsr_add_anytype 103 7.2 0.860 0.893 2.136 2.212 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.104000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6901.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00a3bc3e30f50d8edfa307aae8ac0146101ba4ef_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 586.203136E+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 495955113. 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 0.046 0.107 227.537 227.539 qs_mol_dyn_low 1 2.0 0.004 0.011 226.612 226.633 qs_forces 5 3.8 0.005 0.022 226.532 226.534 qs_energies 5 4.8 0.001 0.037 223.543 223.572 scf_env_do_scf 5 5.8 0.000 0.002 206.206 206.208 scf_env_do_scf_inner_loop 105 6.6 0.002 0.008 179.992 179.994 qs_scf_new_mos 105 7.6 0.001 0.001 139.443 139.600 qs_scf_loop_do_ot 105 8.6 0.001 0.001 139.442 139.599 dbcsr_multiply_generic 1445 12.2 0.121 0.129 132.881 133.352 ot_scf_mini 105 9.6 0.003 0.004 129.923 130.061 multiply_cannon 1445 13.2 0.275 0.292 115.024 117.479 multiply_cannon_loop 1445 14.2 2.367 2.498 113.407 114.766 velocity_verlet 4 3.0 0.001 0.004 104.231 104.232 ot_mini 105 10.6 0.001 0.001 58.194 58.336 multiply_cannon_multrec 69360 15.2 32.026 37.124 39.515 44.840 qs_ot_get_p 112 10.4 0.001 0.002 42.319 42.650 mp_waitall_1 488190 16.1 32.645 40.944 32.645 40.944 qs_ot_get_derivative 55 11.6 0.001 0.002 36.741 36.917 multiply_cannon_sync_h2d 69360 15.2 30.925 35.806 30.925 35.806 multiply_cannon_metrocomm3 69360 15.2 0.194 0.206 24.142 33.012 qs_ot_p2m_diag 40 11.0 0.020 0.032 31.679 31.761 rebuild_ks_matrix 110 8.4 0.000 0.000 29.114 29.277 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.018 29.113 29.277 cp_dbcsr_syevd 40 12.0 0.002 0.002 28.646 28.647 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.698 26.849 init_scf_loop 7 6.6 0.000 0.010 26.185 26.186 cp_fm_syevd 40 13.0 0.000 0.001 23.516 23.678 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 22.869 23.093 apply_single 62 13.6 0.000 0.000 22.869 23.093 prepare_preconditioner 7 7.6 0.000 0.001 21.374 21.413 make_preconditioner 7 8.6 0.000 0.003 21.374 21.413 ot_new_cg_direction 55 11.6 0.001 0.001 20.829 20.830 cp_fm_redistribute_end 40 14.0 9.423 18.807 9.428 18.808 cp_fm_syevd_base 40 14.0 9.371 18.755 9.371 18.755 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.267 17.545 calculate_rho_elec 110 8.6 0.030 0.034 17.266 17.544 init_scf_run 5 5.8 0.000 0.002 14.652 14.653 scf_env_initial_rho_setup 5 6.8 0.001 0.002 14.652 14.653 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.438 14.501 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.259 14.455 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.026 13.125 rs_pw_transfer 690 11.5 0.012 0.014 11.656 12.893 density_rs2pw 110 9.6 0.006 0.008 11.428 12.699 mp_sum_l 4684 12.4 11.331 12.204 11.331 12.204 pw_transfer 1645 12.4 0.084 0.103 12.015 12.198 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 11.872 12.058 calculate_dm_sparse 110 9.5 0.000 0.001 11.050 11.193 qs_vxc_create 110 10.4 0.002 0.012 10.395 10.429 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 10.367 10.383 fft_wrap_pw1pw2_240 915 15.0 1.211 1.293 10.167 10.343 acc_transpose_blocks 69360 15.2 0.361 0.380 9.396 10.268 cp_fm_cholesky_invert 7 10.6 10.146 10.154 10.146 10.154 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.991 10.063 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 9.844 9.944 calculate_first_density_matrix 1 7.0 0.000 0.002 9.929 9.942 check_diag 80 13.5 8.590 8.868 9.430 9.598 multiply_cannon_metrocomm1 69360 15.2 0.088 0.093 4.268 8.829 sum_up_and_integrate 60 10.3 0.028 0.031 8.757 8.769 integrate_v_rspace 60 11.3 0.002 0.003 8.729 8.742 fft3d_pb 915 16.0 2.374 2.546 8.205 8.392 acc_transpose_blocks_kernels 69360 16.2 0.865 0.923 7.487 8.246 dbcsr_mm_accdrv_process 154766 15.8 3.906 4.132 7.357 8.157 xc_rho_set_and_dset_create 110 12.4 0.076 0.096 7.297 7.565 jit_kernel_transpose 5 15.0 6.622 7.350 6.622 7.350 xc_vxc_pw_create 60 11.3 0.039 0.050 6.940 6.974 make_full_single_inverse 7 9.6 0.001 0.003 6.664 6.704 make_m2s 2890 13.2 0.077 0.086 6.057 6.623 make_images 2890 14.2 0.245 0.261 5.956 6.523 xc_pw_derive 510 13.4 0.005 0.007 6.183 6.251 mp_waitany 7680 13.5 4.394 5.692 4.394 5.692 mp_alltoall_z22v 2340 17.7 5.258 5.575 5.258 5.575 potential_pw2rs 60 12.3 0.003 0.003 4.925 4.948 multiply_cannon_metrocomm4 67915 15.2 0.183 0.201 2.063 4.939 grid_collocate_task_list 110 9.6 4.091 4.551 4.091 4.551 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=227.539000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=555.400000, yerr=3.826225 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 00a3bc3e30f50d8edfa307aae8ac0146101ba4ef Summary: empty Status: OK